Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-78527.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= 78529. 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 15-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=acetone) ---------------------------------------------------------------------- 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=19,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01026 SCF Done: E(RPW6B95D3) = -1797.55842807 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30217 -24.91727 -24.90729 -19.32232 -14.58105 Alpha occ. eigenvalues -- -14.51915 -14.48862 -14.48688 -14.48130 -10.41105 Alpha occ. eigenvalues -- -10.40738 -10.39565 -10.38468 -10.38363 -10.36542 Alpha occ. eigenvalues -- -10.36375 -10.35820 -10.35798 -10.35741 -10.34920 Alpha occ. eigenvalues -- -10.34264 -10.33886 -10.33599 -10.33504 -10.33197 Alpha occ. eigenvalues -- -10.32879 -10.32830 -10.32775 -10.32386 -10.32196 Alpha occ. eigenvalues -- -10.29914 -8.08963 -6.02632 -6.02291 -6.02032 Alpha occ. eigenvalues -- -1.27480 -1.27043 -1.12779 -1.07348 -1.00807 Alpha occ. eigenvalues -- -0.94686 -0.94275 -0.90865 -0.90702 -0.88296 Alpha occ. eigenvalues -- -0.85366 -0.83421 -0.82496 -0.79837 -0.79136 Alpha occ. eigenvalues -- -0.79082 -0.77104 -0.75340 -0.69754 -0.68042 Alpha occ. eigenvalues -- -0.66324 -0.66218 -0.66092 -0.64937 -0.63003 Alpha occ. eigenvalues -- -0.62294 -0.61035 -0.58982 -0.58139 -0.56970 Alpha occ. eigenvalues -- -0.56342 -0.55869 -0.54310 -0.53844 -0.51979 Alpha occ. eigenvalues -- -0.51699 -0.50747 -0.49929 -0.49444 -0.49225 Alpha occ. eigenvalues -- -0.48462 -0.47807 -0.47020 -0.46729 -0.46121 Alpha occ. eigenvalues -- -0.45533 -0.45452 -0.45232 -0.44985 -0.44216 Alpha occ. eigenvalues -- -0.43256 -0.42268 -0.42039 -0.41169 -0.40927 Alpha occ. eigenvalues -- -0.39535 -0.39374 -0.38806 -0.38491 -0.38177 Alpha occ. eigenvalues -- -0.37979 -0.37742 -0.37488 -0.37081 -0.36556 Alpha occ. eigenvalues -- -0.35307 -0.34625 -0.32170 -0.31346 -0.31192 Alpha occ. eigenvalues -- -0.30918 -0.29861 -0.29313 -0.28916 -0.28560 Alpha occ. eigenvalues -- -0.27810 -0.26480 -0.24262 Alpha virt. eigenvalues -- -0.05787 -0.02307 -0.00961 -0.00685 0.00125 Alpha virt. eigenvalues -- 0.00632 0.02056 0.04245 0.04603 0.05329 Alpha virt. eigenvalues -- 0.09049 0.09583 0.10738 0.11566 0.11697 Alpha virt. eigenvalues -- 0.13146 0.13403 0.13893 0.14592 0.15385 Alpha virt. eigenvalues -- 0.15569 0.15901 0.16111 0.16499 0.17363 Alpha virt. eigenvalues -- 0.17986 0.18078 0.18350 0.19227 0.19322 Alpha virt. eigenvalues -- 0.19732 0.20338 0.21224 0.21712 0.22039 Alpha virt. eigenvalues -- 0.22479 0.22953 0.23128 0.24484 0.25497 Alpha virt. eigenvalues -- 0.26150 0.26380 0.26848 0.28038 0.28422 Alpha virt. eigenvalues -- 0.29907 0.30822 0.31186 0.31513 0.33255 Alpha virt. eigenvalues -- 0.33801 0.34362 0.35185 0.36232 0.37733 Alpha virt. eigenvalues -- 0.38734 0.39007 0.39687 0.41092 0.41284 Alpha virt. eigenvalues -- 0.44384 0.44671 0.44852 0.46215 0.48989 Alpha virt. eigenvalues -- 0.49540 0.50627 0.50808 0.51483 0.52464 Alpha virt. eigenvalues -- 0.52617 0.52636 0.53231 0.53794 0.54591 Alpha virt. eigenvalues -- 0.54820 0.55427 0.55620 0.55934 0.56826 Alpha virt. eigenvalues -- 0.57082 0.57893 0.58313 0.58841 0.59054 Alpha virt. eigenvalues -- 0.59175 0.59640 0.60049 0.60380 0.60939 Alpha virt. eigenvalues -- 0.61692 0.61912 0.62662 0.62923 0.63829 Alpha virt. eigenvalues -- 0.64272 0.65362 0.65995 0.66266 0.66649 Alpha virt. eigenvalues -- 0.66770 0.67180 0.67221 0.67730 0.68676 Alpha virt. eigenvalues -- 0.69364 0.70760 0.71736 0.72300 0.73506 Alpha virt. eigenvalues -- 0.73552 0.74141 0.75140 0.76121 0.76460 Alpha virt. eigenvalues -- 0.77273 0.77945 0.78853 0.79260 0.79526 Alpha virt. eigenvalues -- 0.79807 0.80014 0.80618 0.81435 0.81657 Alpha virt. eigenvalues -- 0.82558 0.83038 0.83290 0.83946 0.84073 Alpha virt. eigenvalues -- 0.84535 0.84834 0.85215 0.86315 0.86988 Alpha virt. eigenvalues -- 0.87498 0.87707 0.88469 0.88797 0.89165 Alpha virt. eigenvalues -- 0.89464 0.90174 0.91108 0.91159 0.91719 Alpha virt. eigenvalues -- 0.92839 0.94230 0.94394 0.95657 0.96263 Alpha virt. eigenvalues -- 0.96480 0.97161 0.98329 0.99044 0.99821 Alpha virt. eigenvalues -- 1.00704 1.00813 1.01883 1.02421 1.02912 Alpha virt. eigenvalues -- 1.04583 1.05126 1.05930 1.07886 1.09484 Alpha virt. eigenvalues -- 1.10866 1.12227 1.13014 1.13990 1.15015 Alpha virt. eigenvalues -- 1.16106 1.16269 1.17644 1.18016 1.18696 Alpha virt. eigenvalues -- 1.19476 1.20520 1.21875 1.22537 1.23099 Alpha virt. eigenvalues -- 1.23880 1.24158 1.25367 1.25978 1.27123 Alpha virt. eigenvalues -- 1.28227 1.29697 1.30491 1.31360 1.31834 Alpha virt. eigenvalues -- 1.32473 1.33415 1.35094 1.35977 1.36484 Alpha virt. eigenvalues -- 1.37202 1.37523 1.37624 1.38146 1.38831 Alpha virt. eigenvalues -- 1.39207 1.39411 1.39795 1.40302 1.41757 Alpha virt. eigenvalues -- 1.43768 1.44058 1.44345 1.45474 1.46052 Alpha virt. eigenvalues -- 1.46946 1.48502 1.49005 1.50124 1.50494 Alpha virt. eigenvalues -- 1.52001 1.52323 1.53191 1.54300 1.54824 Alpha virt. eigenvalues -- 1.57593 1.59655 1.62074 1.62683 1.63192 Alpha virt. eigenvalues -- 1.64820 1.65949 1.67816 1.69176 1.70569 Alpha virt. eigenvalues -- 1.72730 1.73641 1.75134 1.75359 1.75548 Alpha virt. eigenvalues -- 1.76850 1.77155 1.77404 1.79079 1.79905 Alpha virt. eigenvalues -- 1.80528 1.80868 1.81643 1.81839 1.82648 Alpha virt. eigenvalues -- 1.83158 1.83468 1.85081 1.86051 1.86442 Alpha virt. eigenvalues -- 1.87726 1.88910 1.89460 1.90349 1.91803 Alpha virt. eigenvalues -- 1.91988 1.92935 1.93166 1.93404 1.93661 Alpha virt. eigenvalues -- 1.93786 1.94484 1.95884 1.96186 1.96706 Alpha virt. eigenvalues -- 1.97189 1.97959 1.98587 1.99362 2.00139 Alpha virt. eigenvalues -- 2.00884 2.01717 2.02311 2.04467 2.05433 Alpha virt. eigenvalues -- 2.05916 2.06202 2.06726 2.06996 2.08237 Alpha virt. eigenvalues -- 2.09498 2.10183 2.10613 2.11119 2.12050 Alpha virt. eigenvalues -- 2.12857 2.13175 2.15567 2.15583 2.16531 Alpha virt. eigenvalues -- 2.18847 2.19381 2.21322 2.22348 2.22900 Alpha virt. eigenvalues -- 2.24065 2.24785 2.24982 2.25775 2.26209 Alpha virt. eigenvalues -- 2.27083 2.27683 2.28106 2.28875 2.29120 Alpha virt. eigenvalues -- 2.29881 2.31232 2.31383 2.33252 2.33753 Alpha virt. eigenvalues -- 2.35457 2.35660 2.35852 2.37403 2.37969 Alpha virt. eigenvalues -- 2.39216 2.40105 2.40374 2.41093 2.41728 Alpha virt. eigenvalues -- 2.42241 2.44373 2.45187 2.45585 2.46683 Alpha virt. eigenvalues -- 2.47634 2.48790 2.49247 2.49779 2.50579 Alpha virt. eigenvalues -- 2.50968 2.52639 2.53595 2.53734 2.55520 Alpha virt. eigenvalues -- 2.56711 2.57226 2.57940 2.58154 2.58491 Alpha virt. eigenvalues -- 2.59112 2.59535 2.59942 2.61120 2.61775 Alpha virt. eigenvalues -- 2.62255 2.64091 2.64400 2.65467 2.66159 Alpha virt. eigenvalues -- 2.67215 2.68668 2.69097 2.69302 2.69692 Alpha virt. eigenvalues -- 2.72404 2.73096 2.74498 2.75723 2.76263 Alpha virt. eigenvalues -- 2.76795 2.78071 2.79313 2.79966 2.82187 Alpha virt. eigenvalues -- 2.83218 2.83404 2.84362 2.86481 2.89024 Alpha virt. eigenvalues -- 2.89681 2.91337 2.91835 2.93144 2.95076 Alpha virt. eigenvalues -- 2.97687 2.98379 3.01808 3.04808 3.05413 Alpha virt. eigenvalues -- 3.06000 3.06824 3.09034 3.10206 3.12511 Alpha virt. eigenvalues -- 3.13899 3.17893 3.19205 3.19265 3.19797 Alpha virt. eigenvalues -- 3.24293 3.25802 3.26410 3.30679 3.32156 Alpha virt. eigenvalues -- 3.35592 3.36142 3.38613 3.39996 3.45933 Alpha virt. eigenvalues -- 3.46544 3.47184 3.47838 3.50053 3.52006 Alpha virt. eigenvalues -- 3.53374 3.55926 3.57204 3.77902 3.81310 Alpha virt. eigenvalues -- 3.83395 3.95458 4.02445 4.05299 4.07704 Alpha virt. eigenvalues -- 4.08678 4.09567 4.13442 4.14265 4.15264 Alpha virt. eigenvalues -- 4.17268 4.18346 4.23185 4.27805 4.31955 Alpha virt. eigenvalues -- 4.35493 4.36668 4.41115 4.41400 4.42842 Alpha virt. eigenvalues -- 4.43732 4.48130 4.51780 4.60140 4.62786 Alpha virt. eigenvalues -- 4.63658 4.76117 4.85576 4.89943 5.33258 Alpha virt. eigenvalues -- 5.76415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.343322 -0.000088 -0.000000 -0.000003 0.000068 -0.086681 2 F -0.000088 9.117877 -0.000001 0.000017 -0.002074 -0.000000 3 F -0.000000 -0.000001 9.088997 0.000000 -0.000000 -0.000000 4 O -0.000003 0.000017 0.000000 8.219927 -0.005187 0.003427 5 N 0.000068 -0.002074 -0.000000 -0.005187 6.748844 0.000020 6 N -0.086681 -0.000000 -0.000000 0.003427 0.000020 6.890918 7 N -0.000003 -0.000007 -0.000000 -0.013506 0.263263 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075893 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003304 -0.000039 0.000000 0.220848 -0.040336 -0.003669 11 C -0.062518 -0.004977 -0.000000 -0.063060 0.003850 -0.064464 12 C 0.002931 -0.000391 0.000000 -0.045538 0.240920 -0.004357 13 C -0.000253 -0.059456 0.000025 -0.056850 -0.012204 0.000052 14 C 0.003525 0.000078 -0.000000 -0.003992 -0.000094 -0.007533 15 C 0.299211 -0.000043 0.000000 -0.004458 0.000485 0.447514 16 C -0.000064 0.266456 0.003426 0.003451 -0.000308 -0.000002 17 C 0.000004 0.003066 0.003283 -0.008569 0.000473 0.000003 18 C -0.081899 -0.000000 -0.000000 0.000357 -0.000006 0.429706 19 C -0.000001 -0.038932 -0.038232 -0.000053 -0.000005 0.000000 20 C -0.000000 -0.000024 -0.041751 0.000990 0.000016 0.000000 21 C -0.000004 0.001122 0.000000 -0.000218 0.384040 -0.000000 22 C 0.318070 0.000000 0.000000 -0.000013 -0.000001 -0.112371 23 C -0.000000 0.002582 0.287663 -0.000017 0.000014 0.000000 24 C 0.003683 -0.000000 -0.000000 0.000024 -0.000000 -0.068130 25 C 0.000000 -0.000003 0.000000 0.000202 -0.106810 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.005068 27 C 0.000154 -0.000000 0.000000 -0.000123 0.000000 -0.009700 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000870 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 -0.001247 0.010400 0.000000 0.003337 0.000017 0.003994 33 H -0.001842 0.000218 0.000000 -0.000597 -0.035545 0.002430 34 H 0.002767 0.009766 0.000000 0.003834 -0.030824 0.000244 35 H 0.000289 -0.000001 -0.000000 0.007984 -0.000002 0.008816 36 H -0.000177 0.000003 0.000000 -0.000615 -0.000001 0.000308 37 H 0.000938 0.000000 0.000000 0.000256 0.000001 -0.000309 38 H 0.000012 0.000002 0.000000 0.288480 -0.007025 0.000000 39 H 0.000000 -0.000021 -0.000022 0.020540 0.000045 -0.000000 40 H 0.000000 -0.000738 -0.001771 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001097 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002732 -0.000000 0.000000 -0.043366 0.000000 43 H -0.029629 0.000000 -0.000000 -0.000000 0.000000 0.004378 44 H 0.000000 -0.000000 0.000000 0.000004 0.005306 0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 0.000012 46 H 0.000139 -0.000000 -0.000000 0.000530 -0.000000 0.018230 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 -0.003304 -0.062518 0.002931 2 F -0.000007 0.000040 0.000000 -0.000039 -0.004977 -0.000391 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013506 -0.000010 -0.000000 0.220848 -0.063060 -0.045538 5 N 0.263263 -0.075893 0.000000 -0.040336 0.003850 0.240920 6 N 0.000002 0.000000 -0.000000 -0.003669 -0.064464 -0.004357 7 N 6.829554 -0.063789 -0.000000 0.000361 0.000095 -0.058730 8 N -0.063789 6.749905 0.000000 -0.000145 0.000000 0.005893 9 N -0.000000 0.000000 6.712927 -0.000000 0.000000 0.000000 10 C 0.000361 -0.000145 -0.000000 4.970613 0.350318 0.336115 11 C 0.000095 0.000000 0.000000 0.350318 5.104046 -0.052333 12 C -0.058730 0.005893 0.000000 0.336115 -0.052333 5.024006 13 C -0.001367 -0.000807 -0.000000 0.281795 -0.065793 -0.068296 14 C -0.000002 0.000000 -0.000000 -0.043528 0.364072 0.005574 15 C -0.000022 0.000000 0.000000 -0.040447 0.324831 -0.008580 16 C 0.000082 -0.000361 0.000000 -0.048065 0.000234 -0.006813 17 C 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000259 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 0.000003 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 0.487807 -0.000000 0.002245 -0.000012 -0.000001 0.000000 44 H -0.000000 0.522899 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002245 -0.000000 0.562292 -0.000139 -0.004842 0.000016 46 H -0.000012 -0.000000 -0.000139 0.549802 0.000015 -0.004851 47 H -0.000001 0.000000 -0.004842 0.000015 0.546881 -0.000142 48 H 0.000000 0.000000 0.000016 -0.004851 -0.000142 0.549048 Mulliken charges: 1 1 S 0.292365 2 F -0.307562 3 F -0.300520 4 O -0.571405 5 N -0.287682 6 N -0.458642 7 N -0.320159 8 N -0.506851 9 N -0.518729 10 C 0.205538 11 C -0.115746 12 C -0.076700 13 C 0.013159 14 C -0.326825 15 C 0.038047 16 C 0.321737 17 C -0.130034 18 C 0.247220 19 C -0.201491 20 C -0.158004 21 C 0.290499 22 C -0.357774 23 C 0.350907 24 C 0.059675 25 C 0.224776 26 C -0.131784 27 C -0.123927 28 C -0.094005 29 C -0.087509 30 C 0.044624 31 C 0.257626 32 H 0.139747 33 H 0.177477 34 H 0.162366 35 H 0.143077 36 H 0.124722 37 H 0.128451 38 H 0.338299 39 H 0.141242 40 H 0.155112 41 H 0.141570 42 H 0.174531 43 H 0.180153 44 H 0.151980 45 H 0.134500 46 H 0.142614 47 H 0.147346 48 H 0.145990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.292365 2 F -0.307562 3 F -0.300520 4 O -0.233106 5 N -0.287682 6 N -0.458642 7 N -0.320159 8 N -0.506851 9 N -0.518729 10 C 0.205538 11 C 0.024001 12 C 0.263143 13 C 0.013159 14 C 0.069425 15 C 0.038047 16 C 0.321737 17 C 0.011207 18 C 0.247220 19 C -0.046379 20 C -0.016434 21 C 0.465030 22 C -0.177621 23 C 0.350907 24 C 0.059675 25 C 0.376757 26 C 0.002717 27 C 0.018687 28 C 0.053341 29 C 0.058482 30 C 0.044624 31 C 0.257626 Electronic spatial extent (au): = 17097.6683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8634 Y= -3.4234 Z= 5.1798 Tot= 7.8868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.7034 YY= -188.7481 ZZ= -165.3231 XY= -3.8963 XZ= 27.0647 YZ= -5.6341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1119 YY= 12.8434 ZZ= 36.2685 XY= -3.8963 XZ= 27.0647 YZ= -5.6341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -584.8835 YYY= 13.7210 ZZZ= -38.6764 XYY= 9.0985 XXY= -142.5948 XXZ= 220.7774 XZZ= -27.7276 YZZ= 10.7054 YYZ= -35.6086 XYZ= 25.7176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25084.1475 YYYY= -2698.0909 ZZZZ= -1963.3924 XXXY= -559.6310 XXXZ= 1689.9910 YYYX= 401.7165 YYYZ= 42.7702 ZZZX= 74.5551 ZZZY= 131.2190 XXYY= -3780.0223 XXZZ= -3366.1090 YYZZ= -786.4344 XXYZ= 86.3970 YYXZ= 72.3641 ZZXY= -4.7468 N-N= 3.121086093688D+03 E-N=-1.044580441161D+04 KE= 1.783988893386D+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 0.001099792 0.000490676 -0.001284755 2 9 -0.000321191 0.000054474 -0.001532590 3 9 -0.002352243 -0.000222621 -0.000638371 4 8 0.001217862 0.001326706 -0.001592514 5 7 -0.001983907 0.000858366 0.000804853 6 7 0.000866625 0.000460426 -0.001831745 7 7 -0.000990302 0.001198478 0.000462215 8 7 -0.000517656 0.001201659 -0.001021387 9 7 0.001322452 0.000442099 -0.000647778 10 6 -0.001178732 -0.000843373 0.001859173 11 6 -0.000495003 -0.000046940 0.000548404 12 6 0.000407043 -0.001234776 0.000771193 13 6 0.000272185 0.000149724 -0.000500033 14 6 -0.000235617 -0.000032459 0.000405695 15 6 -0.001675005 -0.000694624 0.002298107 16 6 0.000360662 -0.000311330 0.001861259 17 6 0.000556497 0.000027997 0.000204808 18 6 0.000213346 -0.000069709 0.000616241 19 6 -0.000800398 0.000022436 -0.000022393 20 6 -0.000965115 0.000072199 -0.000810013 21 6 0.002100969 -0.004023713 0.002320388 22 6 -0.000113454 -0.000214613 0.000137439 23 6 0.003456074 0.000264654 0.001040317 24 6 -0.000695330 -0.000076538 0.000246622 25 6 0.001008175 0.001388569 -0.002771004 26 6 0.000531191 -0.000387218 0.001217909 27 6 0.000439752 0.000135774 -0.000251537 28 6 0.001208487 -0.000043003 0.000778642 29 6 -0.000257363 0.000568673 -0.002072897 30 6 -0.000248768 -0.000096531 0.000170836 31 6 -0.002252488 -0.000690975 0.000910482 32 1 0.000428602 -0.000021190 -0.000494371 33 1 -0.000332609 0.000335982 0.000423846 34 1 0.000240060 0.000321008 -0.000225235 35 1 -0.000107384 -0.000424850 -0.000375357 36 1 0.000127549 -0.000060187 -0.000061940 37 1 -0.000134182 0.000118104 0.000023723 38 1 -0.000514633 -0.000260742 -0.000445039 39 1 -0.000563861 0.000088936 -0.000343335 40 1 0.000093660 -0.000070259 0.000248620 41 1 0.000307887 0.000030192 -0.000212804 42 1 0.000289396 -0.000033144 0.000072629 43 1 -0.000001863 -0.000102914 0.000296493 44 1 0.000071965 0.000108523 -0.000273047 45 1 0.000179887 0.000248362 -0.000329373 46 1 0.000736740 0.000299118 -0.000396846 47 1 -0.000381054 -0.000194815 0.000434803 48 1 -0.000418702 -0.000056610 -0.000020330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023713 RMS 0.000947068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482744 RMS 0.000588514 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=-4.28422753D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05743840 RMS(Int)= 0.00059130 Iteration 2 RMS(Cart)= 0.00118959 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00091 0.00000 -0.00289 -0.00288 3.29707 R2 3.23699 -0.00095 0.00000 -0.00317 -0.00317 3.23382 R3 2.55983 -0.00156 0.00000 -0.00289 -0.00289 2.55694 R4 2.52595 0.00245 0.00000 0.00422 0.00422 2.53016 R5 2.65192 0.00233 0.00000 0.00517 0.00517 2.65709 R6 1.83585 -0.00011 0.00000 -0.00020 -0.00020 1.83564 R7 2.55009 0.00156 0.00000 0.00248 0.00248 2.55257 R8 2.72653 0.00066 0.00000 0.00167 0.00167 2.72821 R9 2.53490 -0.00213 0.00000 -0.00388 -0.00388 2.53102 R10 2.44255 0.00232 0.00000 0.00355 0.00355 2.44609 R11 2.59730 0.00135 0.00000 0.00288 0.00288 2.60018 R12 2.49609 -0.00078 0.00000 -0.00129 -0.00129 2.49480 R13 2.48978 0.00348 0.00000 0.00577 0.00577 2.49555 R14 2.55286 0.00138 0.00000 0.00280 0.00280 2.55566 R15 2.18990 0.00154 0.00000 0.00120 0.00120 2.19110 R16 2.93745 0.00053 0.00000 0.00196 0.00196 2.93941 R17 2.91571 0.00052 0.00000 0.00184 0.00184 2.91756 R18 2.88466 0.00010 0.00000 0.00034 0.00034 2.88501 R19 2.88369 0.00023 0.00000 0.00076 0.00076 2.88445 R20 2.83352 0.00062 0.00000 0.00192 0.00192 2.83544 R21 2.06324 -0.00059 0.00000 -0.00172 -0.00172 2.06152 R22 2.05768 -0.00022 0.00000 -0.00063 -0.00063 2.05705 R23 2.05153 -0.00039 0.00000 -0.00110 -0.00110 2.05043 R24 2.62500 0.00035 0.00000 0.00074 0.00074 2.62574 R25 2.63080 0.00057 0.00000 0.00123 0.00123 2.63203 R26 2.05390 0.00002 0.00000 0.00005 0.00005 2.05395 R27 2.05768 -0.00008 0.00000 -0.00023 -0.00023 2.05744 R28 2.05721 -0.00014 0.00000 -0.00041 -0.00041 2.05680 R29 2.60775 0.00013 0.00000 0.00025 0.00025 2.60800 R30 2.62186 0.00021 0.00000 0.00045 0.00045 2.62231 R31 2.04061 -0.00012 0.00000 -0.00035 -0.00035 2.04026 R32 2.58572 -0.00006 0.00000 -0.00023 -0.00024 2.58548 R33 2.77109 0.00017 0.00000 0.00046 0.00046 2.77155 R34 2.61458 0.00006 0.00000 0.00010 0.00010 2.61468 R35 2.03858 0.00013 0.00000 0.00036 0.00036 2.03894 R36 2.61246 0.00011 0.00000 0.00021 0.00021 2.61266 R37 2.04013 0.00011 0.00000 0.00030 0.00030 2.04043 R38 2.03573 -0.00002 0.00000 -0.00007 -0.00007 2.03566 R39 2.03359 0.00023 0.00000 0.00063 0.00063 2.03422 R40 2.64105 0.00099 0.00000 0.00215 0.00215 2.64320 R41 2.64160 0.00133 0.00000 0.00287 0.00287 2.64447 R42 2.03487 0.00026 0.00000 0.00072 0.00072 2.03559 R43 2.61026 -0.00026 0.00000 -0.00052 -0.00052 2.60974 R44 2.04346 -0.00039 0.00000 -0.00109 -0.00109 2.04236 R45 2.61182 -0.00047 0.00000 -0.00097 -0.00097 2.61085 R46 2.04122 -0.00041 0.00000 -0.00115 -0.00115 2.04007 R47 2.64201 0.00103 0.00000 0.00226 0.00226 2.64426 R48 2.04176 -0.00008 0.00000 -0.00023 -0.00023 2.04153 R49 2.64013 0.00069 0.00000 0.00149 0.00149 2.64163 R50 2.04197 -0.00001 0.00000 -0.00003 -0.00003 2.04194 R51 2.69836 -0.00099 0.00000 -0.00238 -0.00238 2.69598 A1 1.55705 0.00098 0.00000 0.00287 0.00288 1.55993 A2 1.86585 0.00008 0.00000 0.00050 0.00050 1.86635 A3 2.09040 0.00023 0.00000 0.00154 0.00153 2.09193 A4 1.91108 0.00051 0.00000 0.00156 0.00156 1.91263 A5 2.27190 -0.00073 0.00000 -0.00233 -0.00233 2.26957 A6 1.95667 -0.00076 0.00000 -0.00175 -0.00174 1.95493 A7 1.78755 0.00147 0.00000 0.00497 0.00497 1.79252 A8 1.78933 0.00109 0.00000 0.00631 0.00631 1.79564 A9 1.87296 0.00053 0.00000 0.00531 0.00530 1.87826 A10 1.89613 0.00010 0.00000 0.00185 0.00185 1.89797 A11 1.92852 -0.00045 0.00000 -0.00396 -0.00396 1.92457 A12 1.91860 -0.00037 0.00000 -0.00140 -0.00141 1.91719 A13 1.90877 -0.00007 0.00000 -0.00151 -0.00151 1.90726 A14 1.93774 0.00027 0.00000 -0.00010 -0.00010 1.93764 A15 1.93643 0.00025 0.00000 0.00360 0.00358 1.94000 A16 1.94420 0.00014 0.00000 0.00442 0.00440 1.94860 A17 1.85362 -0.00007 0.00000 -0.00208 -0.00207 1.85155 A18 1.92088 0.00006 0.00000 0.00299 0.00296 1.92384 A19 1.92053 -0.00037 0.00000 -0.00728 -0.00728 1.91325 A20 1.88643 -0.00004 0.00000 -0.00220 -0.00220 1.88423 A21 1.93059 -0.00011 0.00000 -0.00024 -0.00023 1.93036 A22 1.90440 -0.00034 0.00000 -0.00334 -0.00334 1.90106 A23 1.88404 0.00004 0.00000 -0.00050 -0.00050 1.88354 A24 1.88240 0.00053 0.00000 0.00488 0.00488 1.88728 A25 1.95383 0.00007 0.00000 0.00107 0.00107 1.95490 A26 1.90817 -0.00020 0.00000 -0.00207 -0.00207 1.90609 A27 2.14462 -0.00051 0.00000 -0.00209 -0.00209 2.14254 A28 2.10579 0.00046 0.00000 0.00178 0.00178 2.10757 A29 2.03274 0.00004 0.00000 0.00031 0.00031 2.03305 A30 1.90829 0.00086 0.00000 0.00610 0.00610 1.91439 A31 1.93107 0.00005 0.00000 -0.00005 -0.00005 1.93102 A32 1.92384 -0.00025 0.00000 -0.00197 -0.00197 1.92187 A33 1.90398 -0.00039 0.00000 -0.00168 -0.00168 1.90230 A34 1.89968 -0.00023 0.00000 -0.00079 -0.00079 1.89889 A35 1.89658 -0.00005 0.00000 -0.00169 -0.00169 1.89489 A36 1.98693 -0.00042 0.00000 -0.00107 -0.00108 1.98585 A37 2.11995 -0.00016 0.00000 -0.00091 -0.00092 2.11903 A38 2.17619 0.00059 0.00000 0.00210 0.00209 2.17828 A39 2.07575 -0.00013 0.00000 -0.00053 -0.00053 2.07522 A40 2.04703 0.00014 0.00000 0.00053 0.00053 2.04756 A41 2.16037 -0.00001 0.00000 0.00002 0.00002 2.16039 A42 2.12932 0.00002 0.00000 0.00027 0.00027 2.12959 A43 2.05269 0.00064 0.00000 0.00395 0.00395 2.05664 A44 2.10116 -0.00067 0.00000 -0.00420 -0.00420 2.09696 A45 1.99879 0.00023 0.00000 0.00101 0.00101 1.99980 A46 2.07013 0.00118 0.00000 0.00467 0.00467 2.07480 A47 2.21421 -0.00141 0.00000 -0.00564 -0.00565 2.20856 A48 2.04595 -0.00030 0.00000 -0.00140 -0.00140 2.04455 A49 2.11451 -0.00009 0.00000 -0.00079 -0.00079 2.11371 A50 2.12272 0.00039 0.00000 0.00220 0.00220 2.12492 A51 2.06925 -0.00043 0.00000 -0.00187 -0.00187 2.06738 A52 2.12456 -0.00015 0.00000 -0.00134 -0.00134 2.12322 A53 2.08938 0.00058 0.00000 0.00321 0.00321 2.09259 A54 1.92873 -0.00120 0.00000 -0.00497 -0.00498 1.92375 A55 2.13825 0.00036 0.00000 0.00101 0.00101 2.13927 A56 2.21620 0.00084 0.00000 0.00396 0.00396 2.22017 A57 1.92532 -0.00003 0.00000 -0.00106 -0.00106 1.92426 A58 2.10990 -0.00020 0.00000 -0.00080 -0.00080 2.10910 A59 2.24795 0.00023 0.00000 0.00185 0.00186 2.24981 A60 2.06898 -0.00023 0.00000 -0.00090 -0.00090 2.06808 A61 2.08548 -0.00045 0.00000 -0.00178 -0.00178 2.08370 A62 2.12873 0.00067 0.00000 0.00268 0.00268 2.13141 A63 2.12856 -0.00121 0.00000 -0.00486 -0.00486 2.12370 A64 2.07894 0.00112 0.00000 0.00445 0.00445 2.08339 A65 2.07568 0.00008 0.00000 0.00041 0.00041 2.07609 A66 2.00780 -0.00187 0.00000 -0.00773 -0.00773 2.00007 A67 2.12206 0.00078 0.00000 0.00290 0.00290 2.12495 A68 2.15331 0.00109 0.00000 0.00483 0.00483 2.15815 A69 2.10828 -0.00014 0.00000 -0.00048 -0.00048 2.10780 A70 2.09741 0.00027 0.00000 0.00150 0.00150 2.09891 A71 2.07744 -0.00013 0.00000 -0.00100 -0.00100 2.07644 A72 2.10612 0.00039 0.00000 0.00179 0.00179 2.10791 A73 2.06858 0.00061 0.00000 0.00410 0.00410 2.07268 A74 2.10849 -0.00099 0.00000 -0.00590 -0.00590 2.10259 A75 2.09250 -0.00051 0.00000 -0.00214 -0.00214 2.09036 A76 2.10309 -0.00036 0.00000 -0.00278 -0.00278 2.10031 A77 2.08759 0.00087 0.00000 0.00492 0.00492 2.09251 A78 2.09426 -0.00094 0.00000 -0.00420 -0.00420 2.09006 A79 2.10183 0.00004 0.00000 -0.00059 -0.00059 2.10124 A80 2.08710 0.00090 0.00000 0.00479 0.00479 2.09189 A81 2.08952 0.00112 0.00000 0.00462 0.00462 2.09414 A82 2.09483 -0.00032 0.00000 -0.00134 -0.00134 2.09349 A83 2.09883 -0.00080 0.00000 -0.00327 -0.00328 2.09556 A84 3.14036 0.00005 0.00000 0.00271 0.00271 3.14308 A85 3.14118 0.00000 0.00000 0.00010 0.00010 3.14128 D1 0.00518 -0.00005 0.00000 -0.00153 -0.00153 0.00365 D2 -3.12066 -0.00016 0.00000 -0.00962 -0.00960 -3.13027 D3 -0.00464 0.00005 0.00000 0.00280 0.00280 -0.00184 D4 3.13153 0.00005 0.00000 0.00212 0.00212 3.13365 D5 -2.86146 -0.00040 0.00000 -0.02599 -0.02600 -2.88746 D6 -0.78783 -0.00049 0.00000 -0.02370 -0.02370 -0.81152 D7 1.34193 -0.00038 0.00000 -0.02512 -0.02512 1.31681 D8 3.02397 -0.00006 0.00000 -0.00008 -0.00009 3.02388 D9 0.01760 -0.00007 0.00000 -0.00519 -0.00521 0.01239 D10 -1.02320 -0.00022 0.00000 -0.00752 -0.00752 -1.03071 D11 1.04487 0.00015 0.00000 -0.00374 -0.00374 1.04114 D12 3.11688 -0.00026 0.00000 -0.00836 -0.00836 3.10852 D13 1.95131 -0.00007 0.00000 -0.00076 -0.00076 1.95055 D14 -2.26381 0.00030 0.00000 0.00302 0.00302 -2.26079 D15 -0.19179 -0.00011 0.00000 -0.00161 -0.00160 -0.19340 D16 -0.02427 0.00013 0.00000 0.00594 0.00593 -0.01834 D17 3.11569 0.00017 0.00000 0.00680 0.00679 3.12248 D18 -3.01212 0.00001 0.00000 -0.00031 -0.00032 -3.01244 D19 0.12784 0.00004 0.00000 0.00054 0.00054 0.12838 D20 -0.00415 0.00002 0.00000 -0.00021 -0.00021 -0.00436 D21 3.12111 0.00013 0.00000 0.00814 0.00815 3.12925 D22 0.00043 0.00003 0.00000 0.00250 0.00250 0.00294 D23 -3.13003 -0.00002 0.00000 -0.00103 -0.00105 -3.13107 D24 -0.00589 0.00006 0.00000 0.00314 0.00314 -0.00275 D25 3.12990 0.00007 0.00000 0.00263 0.00263 3.13253 D26 0.01905 -0.00008 0.00000 -0.00364 -0.00364 0.01541 D27 -3.12082 -0.00011 0.00000 -0.00454 -0.00455 -3.12537 D28 -0.00802 0.00002 0.00000 0.00021 0.00022 -0.00780 D29 3.13950 0.00001 0.00000 0.00075 0.00075 3.14025 D30 -0.88025 -0.00020 0.00000 -0.05154 -0.05155 -0.93179 D31 1.26625 0.00016 0.00000 -0.04197 -0.04196 1.22428 D32 -2.96697 0.00015 0.00000 -0.04350 -0.04350 -3.01047 D33 -2.93934 -0.00043 0.00000 -0.05604 -0.05605 -2.99539 D34 -0.79284 -0.00007 0.00000 -0.04647 -0.04647 -0.83931 D35 1.25712 -0.00008 0.00000 -0.04800 -0.04800 1.20913 D36 1.21219 -0.00047 0.00000 -0.05404 -0.05404 1.15815 D37 -2.92450 -0.00012 0.00000 -0.04447 -0.04446 -2.96896 D38 -0.87453 -0.00013 0.00000 -0.04599 -0.04599 -0.92052 D39 1.30163 -0.00036 0.00000 -0.01641 -0.01641 1.28523 D40 -0.77978 -0.00021 0.00000 -0.01520 -0.01519 -0.79497 D41 -2.87961 -0.00035 0.00000 -0.01649 -0.01649 -2.89610 D42 -2.93687 0.00013 0.00000 -0.00974 -0.00974 -2.94660 D43 1.26491 0.00028 0.00000 -0.00853 -0.00853 1.25639 D44 -0.83492 0.00014 0.00000 -0.00982 -0.00982 -0.84474 D45 -0.82251 -0.00004 0.00000 -0.01264 -0.01263 -0.83514 D46 -2.90391 0.00012 0.00000 -0.01142 -0.01142 -2.91534 D47 1.27944 -0.00002 0.00000 -0.01272 -0.01272 1.26672 D48 -2.99529 -0.00006 0.00000 -0.03699 -0.03698 -3.03228 D49 0.15525 -0.00007 0.00000 -0.03741 -0.03741 0.11784 D50 1.22993 -0.00040 0.00000 -0.04019 -0.04020 1.18973 D51 -1.90272 -0.00040 0.00000 -0.04062 -0.04062 -1.94334 D52 -0.89020 -0.00006 0.00000 -0.03737 -0.03737 -0.92757 D53 2.26034 -0.00006 0.00000 -0.03779 -0.03779 2.22255 D54 1.12913 0.00020 0.00000 0.00851 0.00851 1.13765 D55 -0.96825 0.00010 0.00000 0.00671 0.00672 -0.96153 D56 -3.06646 0.00030 0.00000 0.01013 0.01014 -3.05632 D57 -1.03077 -0.00019 0.00000 -0.00174 -0.00175 -1.03251 D58 -3.12815 -0.00030 0.00000 -0.00354 -0.00354 -3.13169 D59 1.05683 -0.00010 0.00000 -0.00012 -0.00012 1.05671 D60 -3.10784 0.00005 0.00000 0.00363 0.00363 -3.10420 D61 1.07797 -0.00006 0.00000 0.00184 0.00184 1.07980 D62 -1.02024 0.00014 0.00000 0.00526 0.00526 -1.01498 D63 1.88599 -0.00009 0.00000 0.00263 0.00263 1.88862 D64 -1.23808 -0.00020 0.00000 -0.00633 -0.00633 -1.24442 D65 -2.24182 0.00037 0.00000 0.01245 0.01246 -2.22936 D66 0.91729 0.00026 0.00000 0.00349 0.00350 0.92078 D67 -0.14401 -0.00006 0.00000 0.00400 0.00400 -0.14001 D68 3.01510 -0.00018 0.00000 -0.00496 -0.00496 3.01014 D69 0.01360 -0.00007 0.00000 -0.00282 -0.00282 0.01077 D70 -3.13686 -0.00003 0.00000 -0.00119 -0.00119 -3.13805 D71 -3.13659 -0.00006 0.00000 -0.00241 -0.00241 -3.13900 D72 -0.00387 -0.00002 0.00000 -0.00077 -0.00078 -0.00464 D73 3.13378 0.00003 0.00000 0.00134 0.00134 3.13513 D74 -0.00197 -0.00005 0.00000 -0.00210 -0.00210 -0.00407 D75 0.00058 0.00002 0.00000 0.00096 0.00096 0.00154 D76 -3.13517 -0.00005 0.00000 -0.00248 -0.00249 -3.13765 D77 3.13704 0.00005 0.00000 0.00222 0.00222 3.13927 D78 -0.00075 0.00001 0.00000 0.00068 0.00068 -0.00007 D79 0.00419 0.00001 0.00000 0.00062 0.00062 0.00480 D80 -3.13361 -0.00002 0.00000 -0.00093 -0.00093 -3.13453 D81 0.00212 -0.00002 0.00000 -0.00100 -0.00100 0.00112 D82 -3.14101 -0.00001 0.00000 -0.00051 -0.00050 -3.14152 D83 3.13772 0.00006 0.00000 0.00255 0.00254 3.14026 D84 -0.00542 0.00007 0.00000 0.00305 0.00304 -0.00238 D85 0.00346 -0.00006 0.00000 -0.00361 -0.00361 -0.00014 D86 -3.13216 -0.00005 0.00000 -0.00285 -0.00284 -3.13500 D87 3.13284 0.00001 0.00000 0.00035 0.00034 3.13319 D88 -0.00278 0.00002 0.00000 0.00111 0.00111 -0.00167 D89 -3.01237 -0.00001 0.00000 -0.00104 -0.00104 -3.01341 D90 0.13206 -0.00001 0.00000 -0.00136 -0.00136 0.13070 D91 0.14189 -0.00007 0.00000 -0.00512 -0.00512 0.13677 D92 -2.99688 -0.00008 0.00000 -0.00544 -0.00544 -3.00232 D93 3.14044 0.00003 0.00000 0.00112 0.00112 3.14156 D94 -0.00120 -0.00001 0.00000 -0.00064 -0.00064 -0.00184 D95 -0.00497 0.00006 0.00000 0.00266 0.00266 -0.00231 D96 3.13657 0.00002 0.00000 0.00091 0.00091 3.13748 D97 3.13973 -0.00002 0.00000 -0.00094 -0.00093 3.13879 D98 -0.00181 0.00002 0.00000 0.00083 0.00083 -0.00098 D99 -0.00035 -0.00003 0.00000 -0.00142 -0.00142 -0.00177 D100 3.14130 0.00001 0.00000 0.00035 0.00035 -3.14154 D101 -3.13303 -0.00002 0.00000 -0.00088 -0.00088 -3.13392 D102 0.01935 -0.00006 0.00000 -0.00279 -0.00279 0.01656 D103 0.00573 -0.00001 0.00000 -0.00056 -0.00056 0.00518 D104 -3.12507 -0.00005 0.00000 -0.00246 -0.00246 -3.12753 D105 3.13400 0.00002 0.00000 0.00122 0.00122 3.13522 D106 -0.00453 0.00003 0.00000 0.00137 0.00137 -0.00316 D107 -0.00485 0.00002 0.00000 0.00092 0.00092 -0.00393 D108 3.13981 0.00003 0.00000 0.00106 0.00106 3.14087 D109 -0.00277 -0.00000 0.00000 -0.00018 -0.00018 -0.00295 D110 -3.13949 -0.00002 0.00000 -0.00071 -0.00071 -3.14020 D111 3.12816 0.00004 0.00000 0.00171 0.00171 3.12987 D112 -0.00856 0.00003 0.00000 0.00118 0.00118 -0.00738 D113 0.00101 -0.00001 0.00000 -0.00054 -0.00054 0.00047 D114 -3.13920 0.00000 0.00000 0.00006 0.00005 -3.13915 D115 3.13947 -0.00001 0.00000 -0.00067 -0.00067 3.13880 D116 -0.00074 -0.00000 0.00000 -0.00008 -0.00008 -0.00082 D117 -0.00115 0.00001 0.00000 0.00056 0.00056 -0.00059 D118 -3.14076 -0.00000 0.00000 -0.00011 -0.00011 -3.14087 D119 3.13561 0.00002 0.00000 0.00107 0.00107 3.13668 D120 -0.00400 0.00001 0.00000 0.00040 0.00040 -0.00360 D121 0.00202 -0.00000 0.00000 -0.00020 -0.00020 0.00182 D122 -3.14156 0.00001 0.00000 0.00047 0.00047 -3.14109 D123 -3.14093 -0.00002 0.00000 -0.00080 -0.00080 3.14145 D124 -0.00133 -0.00000 0.00000 -0.00013 -0.00013 -0.00146 Item Value Threshold Converged? Maximum Force 0.003483 0.000002 NO RMS Force 0.000589 0.000001 NO Maximum Displacement 0.252092 0.000006 NO RMS Displacement 0.057414 0.000004 NO Predicted change in Energy=-2.218720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756451 -1.628205 2.617489 2 9 0 -3.579005 -0.897055 1.741539 3 9 0 -6.909924 -0.959627 -1.536309 4 8 0 -0.772328 0.285482 -1.211859 5 7 0 -2.149067 1.994802 0.797359 6 7 0 1.548555 -1.056315 0.253914 7 7 0 -1.914661 2.733990 -0.308629 8 7 0 -3.745942 3.481206 0.761961 9 7 0 8.604063 0.881821 -1.756104 10 6 0 -1.497025 -0.194701 -0.106746 11 6 0 -0.877727 -1.560968 0.304670 12 6 0 -1.358634 0.814210 1.053680 13 6 0 -2.962427 -0.398495 -0.483326 14 6 0 -0.811345 -2.515986 -0.884187 15 6 0 0.484461 -1.391236 0.910457 16 6 0 -3.936234 -0.744651 0.445402 17 6 0 -3.385983 -0.251684 -1.802023 18 6 0 2.650751 -0.961413 1.072091 19 6 0 -5.265307 -0.937961 0.127826 20 6 0 -4.709618 -0.438079 -2.174668 21 6 0 -3.249571 2.445379 1.413602 22 6 0 2.407034 -1.238231 2.389621 23 6 0 -5.627175 -0.778443 -1.198083 24 6 0 3.938235 -0.576926 0.484227 25 6 0 -2.898933 3.613481 -0.284010 26 6 0 5.123353 -0.608559 1.226465 27 6 0 3.986696 -0.164407 -0.852102 28 6 0 6.324144 -0.233818 0.656483 29 6 0 5.182606 0.211289 -1.433025 30 6 0 6.359833 0.179518 -0.679884 31 6 0 7.598346 0.566620 -1.272812 32 1 0 -1.537006 -1.973583 1.069643 33 1 0 -0.311234 1.100495 1.130603 34 1 0 -1.684112 0.393373 1.999339 35 1 0 -0.125360 -2.124197 -1.630706 36 1 0 -1.794953 -2.636242 -1.335222 37 1 0 -0.456775 -3.492736 -0.560335 38 1 0 -1.002337 1.223578 -1.315069 39 1 0 -2.646378 0.013406 -2.542549 40 1 0 -5.987120 -1.200050 0.885755 41 1 0 -5.031523 -0.322792 -3.198848 42 1 0 -3.637607 1.993713 2.311287 43 1 0 3.091608 -1.228625 3.220304 44 1 0 -2.999935 4.372537 -1.041615 45 1 0 5.112356 -0.936072 2.256360 46 1 0 3.070239 -0.141830 -1.422227 47 1 0 7.235566 -0.262143 1.235815 48 1 0 5.212548 0.530947 -2.464772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.483085 0.000000 3 F 8.744960 4.673673 0.000000 4 O 4.545686 4.242451 6.271017 0.000000 5 N 4.988095 3.361404 6.069630 2.975592 0.000000 6 N 2.557532 5.341373 8.646393 3.055390 4.824630 7 N 5.892856 4.489735 6.332666 2.848850 1.350761 8 N 7.058371 4.489611 5.917248 4.790720 2.181893 9 N 9.328107 12.799417 15.624437 9.411085 11.108048 10 C 3.815041 2.871254 5.650508 1.406071 2.456927 11 C 2.832700 3.130859 6.335472 2.391724 3.808222 12 C 3.589495 2.886456 6.377410 2.399161 1.443704 13 C 4.995727 2.361938 4.123878 2.407306 2.833651 14 C 3.938003 4.144312 6.327731 2.820835 4.996429 15 C 1.744732 4.176922 7.800634 2.982470 4.291098 16 C 5.245943 1.353075 3.579975 3.717256 3.289748 17 C 6.211815 3.607020 3.604157 2.732770 3.651499 18 C 2.534016 6.265953 9.910109 4.299842 5.643841 19 C 6.552588 2.334385 2.339783 4.845454 4.331318 20 C 7.366076 4.101905 2.349650 4.117378 4.616089 21 C 5.838805 3.374602 5.804673 4.206535 1.339359 22 C 1.711265 6.030678 10.114161 5.039910 5.809119 23 C 7.485410 3.584752 1.338906 4.970078 4.875439 24 C 3.972372 7.628382 11.041357 5.080340 6.615670 25 C 7.018247 4.991020 6.210444 4.056961 2.086092 26 C 4.695153 8.722360 12.351353 6.442343 7.736260 27 C 4.961376 8.031412 10.947001 4.793760 6.710477 28 C 6.065399 9.984468 13.434124 7.356649 8.762528 29 C 6.275448 9.384674 12.149526 5.959501 7.868225 30 C 6.748216 10.286049 13.346069 7.152757 8.824901 31 C 8.170877 11.668840 14.590708 8.375615 10.066647 32 H 2.788378 2.404188 6.057008 3.300509 4.024530 33 H 3.285816 3.878373 7.409402 2.522693 2.070862 34 H 3.228814 2.307008 6.452947 3.339878 2.055605 35 H 4.367008 4.980520 6.884435 2.529931 5.192017 36 H 4.811416 3.959049 5.386502 3.097976 5.110760 37 H 3.879041 4.667388 7.000879 3.846945 5.900870 38 H 5.166334 4.525390 6.301977 0.971381 2.524308 39 H 6.395320 4.477962 4.487442 2.314481 3.915128 40 H 6.975526 2.573556 2.603030 5.813850 4.994552 41 H 8.308701 5.181410 2.588046 4.739079 5.445132 42 H 5.702613 2.946962 5.851006 4.851849 2.123142 43 H 2.444588 6.840597 11.078284 6.071786 6.612551 44 H 7.969215 5.987476 6.630589 4.657815 3.124008 45 H 4.425310 8.706682 12.606351 6.939037 7.965361 46 H 4.886945 7.402177 10.014262 3.871972 6.060769 47 H 6.764176 10.844990 14.431425 8.391505 9.662162 48 H 7.095641 9.850058 12.249007 6.119541 8.183993 6 7 8 9 10 6 N 0.000000 7 N 5.164953 0.000000 8 N 6.991345 2.249018 0.000000 9 N 7.587934 10.778185 12.869346 0.000000 10 C 3.185594 2.965200 4.395972 10.291320 0.000000 11 C 2.478729 4.460722 5.818873 10.005916 1.555467 12 C 3.548272 2.418803 3.591268 10.351560 1.543905 13 C 4.617923 3.307688 4.149302 11.706532 1.526679 14 C 2.999173 5.395445 6.876625 10.047649 2.542230 15 C 1.294417 4.925389 6.454382 8.843374 2.528376 16 C 5.496973 4.093442 4.241967 12.835540 2.560675 17 C 5.405920 3.648186 4.542912 12.043593 2.538774 18 C 1.375956 6.033687 7.794275 6.843839 4.379674 19 C 6.816056 4.990045 4.715891 14.114539 3.848040 20 C 6.741288 4.621246 4.991318 13.385494 3.828354 21 C 6.052169 2.198036 1.320590 12.369333 3.514669 22 C 2.308965 6.460352 7.923476 7.751441 4.749997 23 C 7.326433 5.187589 5.052268 14.338620 4.311603 24 C 2.448148 6.771054 8.694374 5.377452 5.480638 25 C 6.471206 1.320190 1.352396 11.914191 4.061899 26 C 3.731691 7.941209 9.777849 4.819989 6.765954 27 C 2.821933 6.597127 8.699964 4.819947 5.534227 28 C 4.862593 8.810064 10.734018 3.501894 7.858417 29 C 4.202250 7.615739 9.758549 3.501481 6.822119 30 C 5.054469 8.667780 10.728781 2.586126 7.886617 31 C 6.447075 9.804307 11.888144 1.159479 9.201363 32 H 3.320765 4.919706 5.893114 10.907771 2.133052 33 H 2.979803 2.703826 4.195343 9.373549 2.148177 34 H 3.949461 3.295202 3.913688 10.963051 2.194636 35 H 2.737546 5.343358 7.089006 9.233347 2.815470 36 H 4.024993 5.468786 6.754828 10.986057 2.749370 37 H 3.258910 6.400071 7.823231 10.132394 3.487821 38 H 3.763864 2.031404 4.115617 9.622590 1.927764 39 H 5.153831 3.595467 4.914718 11.311280 2.701380 40 H 7.563484 5.786895 5.191567 14.973852 4.707095 41 H 7.467064 5.235658 5.640135 13.764513 4.697891 42 H 6.358595 3.221881 2.150531 12.947528 3.901043 43 H 3.348160 7.295096 8.658986 7.720479 5.761407 44 H 7.199972 2.097600 2.145666 12.138714 4.898203 45 H 4.089611 8.332316 10.010744 5.621088 7.058173 46 H 2.441568 5.861712 8.022305 5.637601 4.753228 47 H 5.825541 9.751347 11.611662 3.483249 8.835449 48 H 4.830683 7.765272 9.968468 3.482485 7.148791 11 12 13 14 15 11 C 0.000000 12 C 2.536486 0.000000 13 C 2.513614 2.530848 0.000000 14 C 1.526383 3.891665 3.044933 0.000000 15 C 1.500448 2.877761 3.848273 2.482926 0.000000 16 C 3.168697 3.073121 1.389481 3.830192 4.491870 17 C 3.527566 3.660780 1.392808 3.549401 4.861735 18 C 3.660405 4.385014 5.851835 4.269640 2.214426 19 C 4.435117 4.380571 2.442905 4.832402 5.820464 20 C 4.700147 4.818667 2.432053 4.602127 6.115960 21 C 4.786041 2.523073 3.430511 5.986645 5.377338 22 C 3.903951 4.491938 6.147365 4.765337 2.430560 23 C 5.042605 5.082069 2.784981 5.129309 6.494118 24 C 4.918747 5.506029 6.970447 5.309521 3.573978 25 C 5.586300 3.463791 4.017426 6.502969 6.158027 26 C 6.145710 6.638545 8.267246 6.581319 4.715057 27 C 5.191447 5.758667 6.962838 5.343421 4.108208 28 C 7.331579 7.764097 9.357708 7.648343 5.958692 29 C 6.548902 7.023890 8.222854 6.608078 5.489313 30 C 7.508723 7.936171 9.342230 7.663763 6.286210 31 C 8.880253 9.257503 10.634128 8.965288 7.694623 32 H 1.090909 2.793540 2.631434 2.153656 2.109691 33 H 2.843671 1.088542 3.446819 4.169943 2.624942 34 H 2.709541 1.085040 2.902545 4.188176 3.012177 35 H 2.151502 4.166669 3.513329 1.086906 2.714152 36 H 2.164893 4.219342 2.663876 1.088752 3.433489 37 H 2.158046 4.687022 3.982280 1.088412 2.732299 38 H 3.223783 2.430123 2.676728 3.769148 3.741763 39 H 3.703165 3.902875 2.123664 3.537702 4.868103 40 H 5.154980 5.050577 3.415500 5.626103 6.474452 41 H 5.573305 5.732964 3.414813 5.289391 6.960894 42 H 4.927394 2.857713 3.740105 6.207753 5.514677 43 H 4.936294 5.354633 7.145442 5.808372 3.486983 44 H 6.443814 4.443627 4.803732 7.229555 7.012324 45 H 6.330931 6.810553 8.543827 6.888352 4.841078 46 H 4.536801 5.163239 6.110685 4.581790 3.699821 47 H 8.269190 8.663254 10.342780 8.621310 6.852599 48 H 7.009805 7.459234 8.462873 6.933205 6.118967 16 17 18 19 20 16 C 0.000000 17 C 2.365737 0.000000 18 C 6.620279 6.723570 0.000000 19 C 1.380093 2.779776 7.972211 0.000000 20 C 2.748977 1.387667 8.061660 2.420775 0.000000 21 C 3.403705 4.199167 6.821778 4.142873 4.829260 22 C 6.652868 7.218185 1.368178 8.004416 8.492333 23 C 2.358276 2.380160 8.585525 1.383630 1.382561 24 C 7.876350 7.679641 1.466638 9.217513 9.048446 25 C 4.538871 4.181039 7.318993 5.146354 4.823724 26 C 9.094212 9.039242 2.502419 10.451783 10.405965 27 C 8.049411 7.434135 2.474367 9.335856 8.800566 28 C 10.275255 10.016543 3.767750 11.622851 11.393026 29 C 9.359249 8.589017 3.749817 10.626189 9.941218 30 C 10.398526 9.819677 4.257749 11.706623 11.186982 31 C 11.735341 11.027473 5.684378 13.026861 12.381791 32 H 2.766993 3.824934 4.308341 3.982431 4.790490 33 H 4.124887 4.459009 3.609466 5.450110 5.712952 34 H 2.963422 4.214595 4.635329 4.254405 5.221813 35 H 4.553694 3.763949 4.045241 5.560453 4.914704 36 H 3.366574 2.904375 5.325833 4.131346 3.745913 37 H 4.546440 4.541637 4.327716 5.488390 5.479387 38 H 3.947269 2.845222 4.880345 4.992705 4.152584 39 H 3.341591 1.079660 6.486561 3.859377 2.143860 40 H 2.146494 3.858687 8.643176 1.078963 3.402764 41 H 3.828600 2.159625 8.812837 3.391143 1.079749 42 H 3.327062 4.693021 7.057749 4.001452 5.214079 43 H 7.571319 8.254536 2.209203 8.915488 9.517869 44 H 5.410498 4.702199 8.052890 5.890746 5.229614 45 H 9.230015 9.442490 2.731782 10.593702 10.786713 46 H 7.276132 6.468316 2.658818 8.515739 7.821772 47 H 11.210115 11.047437 4.640723 12.568062 12.423758 48 H 9.684858 8.659473 4.615121 10.893332 9.973593 21 22 23 24 25 21 C 0.000000 22 C 6.820467 0.000000 23 C 4.781938 8.810876 0.000000 24 C 7.852555 2.532277 9.714311 0.000000 25 C 2.090286 7.670769 5.250508 8.055840 0.000000 26 C 8.914450 3.021226 11.021849 1.398722 9.190442 27 C 8.019224 3.762606 9.639672 1.399392 7.874455 28 C 9.970323 4.399587 12.106612 2.416601 10.037499 29 C 9.175840 4.941410 10.857538 2.417768 8.843439 30 C 10.092445 5.201586 12.036386 2.791326 9.882993 31 C 11.332425 6.604591 13.293953 4.217974 10.975152 32 H 4.751675 4.223568 4.827052 5.680811 5.907835 33 H 3.243860 3.800493 6.100198 4.614057 3.874586 34 H 2.646597 4.421756 5.210029 5.903205 4.130201 35 H 6.317399 4.833320 5.680510 4.835265 6.513620 36 H 5.957753 5.786673 4.261004 6.357721 6.432951 37 H 6.852543 4.688969 5.874279 5.376724 7.519230 38 H 3.740121 5.604377 5.040923 5.557745 3.220527 39 H 4.682890 7.171462 3.364486 7.270969 4.257385 40 H 4.589331 8.527889 2.156315 9.952999 5.837409 41 H 5.666817 9.348857 2.136698 9.699803 5.342141 42 H 1.077225 6.854873 4.894784 8.206078 3.147198 43 H 7.548048 1.076461 9.784784 2.937279 8.462434 44 H 3.131189 8.514071 5.784416 8.658151 1.077188 45 H 9.059043 2.725404 11.282533 2.155922 9.556812 46 H 7.394293 4.021458 8.723562 2.139461 7.143452 47 H 10.830529 5.059520 13.101165 3.396522 10.956203 48 H 9.503383 5.879289 10.991752 3.398214 8.947282 26 27 28 29 30 26 C 0.000000 27 C 2.410333 0.000000 28 C 1.381017 2.782860 0.000000 29 C 2.783622 1.381600 2.422246 0.000000 30 C 2.405019 2.404105 1.399285 1.397889 0.000000 31 C 3.708507 3.708829 2.446727 2.446984 1.426649 32 H 6.800607 6.121887 8.061957 7.496012 8.369991 33 H 5.697788 4.899316 6.784793 6.127410 6.973463 34 H 6.924073 6.371805 8.144249 7.678938 8.481098 35 H 6.165190 4.621256 7.099357 5.802419 6.947582 36 H 7.650928 6.306413 8.698176 7.536864 8.652081 37 H 6.530617 5.559437 7.621158 6.803234 7.743764 38 H 6.880421 5.199162 7.725823 6.268346 7.462913 39 H 8.658003 6.847401 9.527076 7.909689 9.198312 40 H 11.131422 10.176921 12.351251 11.494842 12.522048 41 H 11.080910 9.319902 11.992609 10.379393 11.677349 42 H 9.203428 8.531970 10.341023 9.746439 10.591847 43 H 2.913394 4.303283 4.244068 5.300859 5.279738 44 H 9.795066 8.332634 10.537575 9.188208 10.262432 45 H 1.080773 3.394866 2.126311 3.864316 3.379685 46 H 3.383590 1.079558 3.862305 2.141706 3.387590 47 H 2.140452 3.863173 1.080332 3.400219 2.152179 48 H 3.864151 2.141713 3.400404 1.080546 2.150718 31 32 33 34 35 31 C 0.000000 32 H 9.767004 0.000000 33 H 8.283893 3.310014 0.000000 34 H 9.843832 2.547245 1.771869 0.000000 35 H 8.186832 3.050789 4.249472 4.684559 0.000000 36 H 9.924530 2.507794 4.716452 4.506679 1.771170 37 H 9.048257 2.476197 4.896756 4.812498 1.768736 38 H 8.625841 4.024246 2.544422 3.484158 3.475099 39 H 10.337922 4.269281 4.486279 4.658226 3.428751 40 H 13.868866 4.520585 6.129286 4.721753 6.445685 41 H 12.806805 5.758192 6.561328 6.224082 5.456607 42 H 11.879773 4.657644 3.640964 2.544512 6.695698 43 H 6.612238 5.157942 4.622876 5.189329 5.889247 44 H 11.263304 6.846227 4.759612 5.178082 7.128658 45 H 4.570918 6.833647 5.901716 6.930041 6.629826 46 H 4.585627 5.549003 4.415277 5.881956 3.766311 47 H 2.666771 8.939499 7.669552 8.976265 8.115874 48 H 2.667222 8.020052 6.615381 8.216516 6.019860 36 37 38 39 40 36 H 0.000000 37 H 1.767697 0.000000 38 H 3.940413 4.807377 0.000000 39 H 3.033678 4.584383 2.382035 0.000000 40 H 4.956778 6.158921 5.963695 4.938249 0.000000 41 H 4.393237 6.159433 4.708951 2.496533 4.285642 42 H 6.174859 6.961683 4.548430 5.335155 4.213369 43 H 6.827348 5.657778 6.583563 8.226640 9.374126 44 H 7.117667 8.280207 3.739134 4.623833 6.609975 45 H 7.968749 6.744295 7.403287 9.172185 11.186895 46 H 5.468067 4.940775 4.296707 5.827429 9.406507 47 H 9.684878 8.534342 8.750852 10.583230 13.260529 48 H 7.772519 7.208198 6.358172 7.876332 11.817570 41 42 43 44 45 41 H 0.000000 42 H 6.137653 0.000000 43 H 10.392849 7.516124 0.000000 44 H 5.552218 4.160215 9.308269 0.000000 45 H 11.534023 9.227595 2.257919 10.240470 0.000000 46 H 8.296244 7.968367 4.768090 7.574390 4.281713 47 H 13.044209 11.156676 4.695176 11.464398 2.450248 48 H 10.305762 10.162464 6.317798 9.177585 4.944823 46 47 48 46 H 0.000000 47 H 4.942632 0.000000 48 H 2.475685 4.291379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2855606 0.0627215 0.0605899 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.8551930488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.8153965388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.007423 -0.005026 -0.008848 Rot= 1.000000 0.000649 0.000135 -0.000396 Ang= 0.09 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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2590 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2601 2151. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55857607 A.U. after 11 cycles NFock= 11 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 0.000066726 0.000028310 -0.000452973 2 9 0.000041427 0.000249179 -0.000589476 3 9 -0.000795340 -0.000132998 -0.000202384 4 8 0.000740643 -0.000603694 0.000236151 5 7 -0.000173361 0.001037677 -0.000526537 6 7 0.000776632 0.000302321 -0.000524231 7 7 0.000519469 -0.000652433 -0.000595092 8 7 -0.001212111 0.001163569 0.000320938 9 7 0.000156669 0.000024054 -0.000010782 10 6 -0.000399370 -0.000670432 0.000432445 11 6 -0.000194916 0.000545500 -0.000193769 12 6 0.000607287 -0.000566710 -0.000480249 13 6 -0.000110814 0.000285259 -0.000295851 14 6 0.000128870 0.000261094 0.000196844 15 6 -0.000414806 0.000205844 0.000747362 16 6 0.000399263 -0.000120801 0.000938352 17 6 0.000248456 0.000415006 0.000477717 18 6 -0.000214859 -0.000248495 -0.000438966 19 6 -0.000488533 -0.000064482 -0.000257068 20 6 -0.000582229 -0.000030824 -0.000080418 21 6 0.000547502 -0.000332174 -0.001290015 22 6 -0.000229470 0.000030064 0.000245281 23 6 0.001300605 0.000244521 0.000383149 24 6 -0.000339514 0.000063127 -0.000280650 25 6 -0.000012358 -0.001271927 0.001675351 26 6 -0.000097429 -0.000023487 0.000055614 27 6 -0.000110370 -0.000312598 0.000802731 28 6 0.000232322 0.000118388 -0.000277729 29 6 0.000278475 0.000143265 -0.000291489 30 6 -0.000026891 -0.000099965 0.000358715 31 6 -0.000141721 0.000009741 -0.000131324 32 1 0.000046944 0.000066165 -0.000219927 33 1 -0.000013031 0.000008516 0.000094785 34 1 -0.000368440 -0.000206191 0.000244493 35 1 0.000070398 -0.000006191 -0.000282197 36 1 0.000124028 -0.000009370 0.000062500 37 1 0.000114409 -0.000006049 -0.000043746 38 1 0.000006110 0.000141538 0.000270089 39 1 -0.000258899 -0.000268616 -0.000212687 40 1 0.000077750 -0.000023922 -0.000004242 41 1 0.000123201 0.000007870 0.000051047 42 1 -0.000116265 0.000381128 0.000021600 43 1 -0.000154013 0.000019053 0.000024386 44 1 -0.000025378 -0.000112561 0.000146776 45 1 0.000026898 0.000041211 -0.000072251 46 1 -0.000068680 0.000017982 -0.000114167 47 1 -0.000059193 -0.000007306 -0.000027007 48 1 -0.000026091 -0.000039158 0.000108900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675351 RMS 0.000418691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439705 RMS 0.000310896 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= -1.48D-04 DEPred=-2.22D-04 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6427D-01 Trust test= 6.67D-01 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00273 0.00414 0.00437 0.00782 Eigenvalues --- 0.01134 0.01206 0.01295 0.01457 0.01649 Eigenvalues --- 0.01720 0.01723 0.01741 0.01783 0.01842 Eigenvalues --- 0.02031 0.02117 0.02121 0.02183 0.02190 Eigenvalues --- 0.02218 0.02222 0.02224 0.02227 0.02236 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02292 Eigenvalues --- 0.02313 0.02317 0.02328 0.02335 0.02411 Eigenvalues --- 0.02516 0.02568 0.02593 0.03893 0.04448 Eigenvalues --- 0.04807 0.04949 0.05452 0.05665 0.05758 Eigenvalues --- 0.05825 0.06412 0.07012 0.09206 0.12615 Eigenvalues --- 0.14868 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 0.16046 0.16747 Eigenvalues --- 0.16819 0.17429 0.18125 0.21592 0.22011 Eigenvalues --- 0.22381 0.22505 0.23272 0.23635 0.23795 Eigenvalues --- 0.23869 0.24138 0.24549 0.24634 0.24773 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26643 0.28020 0.29680 0.29768 Eigenvalues --- 0.30066 0.30248 0.32680 0.33350 0.34557 Eigenvalues --- 0.34936 0.34948 0.34974 0.35182 0.35447 Eigenvalues --- 0.35816 0.35927 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36218 0.36329 0.36421 Eigenvalues --- 0.36496 0.39073 0.41297 0.42129 0.42885 Eigenvalues --- 0.43396 0.43697 0.44953 0.45986 0.46244 Eigenvalues --- 0.47309 0.47389 0.47744 0.47980 0.48064 Eigenvalues --- 0.48327 0.48816 0.48894 0.49663 0.52251 Eigenvalues --- 0.53081 0.53514 0.55666 0.56862 0.59650 Eigenvalues --- 0.61736 0.65788 1.28345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.36086082D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65363 0.34637 Iteration 1 RMS(Cart)= 0.03865354 RMS(Int)= 0.00019338 Iteration 2 RMS(Cart)= 0.00046297 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29707 -0.00050 0.00100 -0.00294 -0.00194 3.29513 R2 3.23382 -0.00036 0.00110 -0.00272 -0.00162 3.23220 R3 2.55694 -0.00058 0.00100 -0.00254 -0.00154 2.55540 R4 2.53016 0.00083 -0.00146 0.00360 0.00214 2.53231 R5 2.65709 -0.00017 -0.00179 0.00281 0.00102 2.65811 R6 1.83564 0.00010 0.00007 0.00003 0.00010 1.83574 R7 2.55257 -0.00089 -0.00086 0.00029 -0.00057 2.55200 R8 2.72821 0.00049 -0.00058 0.00195 0.00137 2.72957 R9 2.53102 0.00012 0.00134 -0.00214 -0.00079 2.53023 R10 2.44609 0.00058 -0.00123 0.00277 0.00154 2.44764 R11 2.60018 -0.00035 -0.00100 0.00121 0.00022 2.60040 R12 2.49480 0.00028 0.00045 -0.00044 0.00001 2.49481 R13 2.49555 -0.00024 -0.00200 0.00316 0.00116 2.49671 R14 2.55566 -0.00034 -0.00097 0.00118 0.00021 2.55587 R15 2.19110 0.00015 -0.00041 0.00080 0.00039 2.19148 R16 2.93941 -0.00118 -0.00068 -0.00210 -0.00277 2.93663 R17 2.91756 -0.00069 -0.00064 -0.00075 -0.00139 2.91617 R18 2.88501 -0.00008 -0.00012 -0.00000 -0.00012 2.88488 R19 2.88445 -0.00009 -0.00026 0.00023 -0.00003 2.88442 R20 2.83544 -0.00039 -0.00066 0.00025 -0.00041 2.83502 R21 2.06152 -0.00021 0.00059 -0.00147 -0.00088 2.06064 R22 2.05705 -0.00000 0.00022 -0.00039 -0.00017 2.05688 R23 2.05043 0.00040 0.00038 0.00020 0.00058 2.05101 R24 2.62574 -0.00005 -0.00026 0.00037 0.00012 2.62586 R25 2.63203 -0.00011 -0.00043 0.00057 0.00015 2.63217 R26 2.05395 0.00023 -0.00002 0.00053 0.00051 2.05447 R27 2.05744 -0.00014 0.00008 -0.00044 -0.00036 2.05709 R28 2.05680 0.00003 0.00014 -0.00018 -0.00003 2.05677 R29 2.60800 0.00015 -0.00009 0.00038 0.00029 2.60829 R30 2.62231 0.00023 -0.00016 0.00063 0.00048 2.62279 R31 2.04026 -0.00010 0.00012 -0.00041 -0.00029 2.03997 R32 2.58548 0.00027 0.00008 0.00023 0.00031 2.58580 R33 2.77155 -0.00023 -0.00016 -0.00021 -0.00037 2.77117 R34 2.61468 -0.00026 -0.00003 -0.00035 -0.00039 2.61429 R35 2.03894 -0.00005 -0.00013 0.00011 -0.00001 2.03893 R36 2.61266 -0.00018 -0.00007 -0.00017 -0.00024 2.61242 R37 2.04043 -0.00008 -0.00010 0.00000 -0.00010 2.04033 R38 2.03566 -0.00011 0.00002 -0.00026 -0.00024 2.03543 R39 2.03422 -0.00008 -0.00022 0.00022 -0.00000 2.03421 R40 2.64320 0.00008 -0.00075 0.00142 0.00068 2.64388 R41 2.64447 -0.00053 -0.00099 0.00083 -0.00017 2.64430 R42 2.03559 -0.00018 -0.00025 0.00007 -0.00018 2.03541 R43 2.60974 0.00023 0.00018 0.00005 0.00023 2.60997 R44 2.04236 -0.00008 0.00038 -0.00082 -0.00044 2.04192 R45 2.61085 0.00028 0.00034 -0.00016 0.00018 2.61102 R46 2.04007 0.00012 0.00040 -0.00044 -0.00004 2.04003 R47 2.64426 -0.00025 -0.00078 0.00096 0.00017 2.64444 R48 2.04153 -0.00006 0.00008 -0.00027 -0.00019 2.04134 R49 2.64163 -0.00006 -0.00052 0.00081 0.00029 2.64192 R50 2.04194 -0.00012 0.00001 -0.00027 -0.00026 2.04168 R51 2.69598 0.00008 0.00083 -0.00128 -0.00046 2.69552 A1 1.55993 -0.00004 -0.00100 0.00150 0.00051 1.56043 A2 1.86635 -0.00036 -0.00017 -0.00141 -0.00159 1.86477 A3 2.09193 0.00002 -0.00053 0.00084 0.00031 2.09224 A4 1.91263 0.00010 -0.00054 0.00099 0.00045 1.91308 A5 2.26957 -0.00013 0.00081 -0.00192 -0.00112 2.26845 A6 1.95493 -0.00044 0.00060 -0.00224 -0.00163 1.95329 A7 1.79252 -0.00090 -0.00172 0.00006 -0.00166 1.79086 A8 1.79564 -0.00144 -0.00218 -0.00084 -0.00302 1.79261 A9 1.87826 -0.00074 -0.00184 -0.00002 -0.00186 1.87640 A10 1.89797 0.00013 -0.00064 0.00041 -0.00023 1.89775 A11 1.92457 0.00074 0.00137 0.00355 0.00492 1.92949 A12 1.91719 0.00034 0.00049 -0.00121 -0.00072 1.91647 A13 1.90726 0.00057 0.00052 0.00254 0.00306 1.91032 A14 1.93764 -0.00103 0.00004 -0.00514 -0.00510 1.93254 A15 1.94000 0.00027 -0.00124 0.00307 0.00184 1.94184 A16 1.94860 -0.00026 -0.00152 0.00065 -0.00086 1.94774 A17 1.85155 -0.00005 0.00072 -0.00120 -0.00048 1.85107 A18 1.92384 -0.00008 -0.00103 0.00099 -0.00003 1.92381 A19 1.91325 0.00006 0.00252 -0.00242 0.00009 1.91334 A20 1.88423 0.00007 0.00076 -0.00140 -0.00064 1.88359 A21 1.93036 -0.00064 0.00008 -0.00272 -0.00264 1.92771 A22 1.90106 0.00026 0.00116 -0.00042 0.00074 1.90180 A23 1.88354 0.00010 0.00017 -0.00137 -0.00120 1.88234 A24 1.88728 0.00019 -0.00169 0.00426 0.00257 1.88985 A25 1.95490 0.00013 -0.00037 0.00031 -0.00007 1.95483 A26 1.90609 -0.00003 0.00072 -0.00008 0.00064 1.90673 A27 2.14254 -0.00137 0.00072 -0.00539 -0.00467 2.13786 A28 2.10757 0.00129 -0.00062 0.00494 0.00432 2.11189 A29 2.03305 0.00008 -0.00011 0.00049 0.00038 2.03343 A30 1.91439 0.00021 -0.00211 0.00467 0.00255 1.91694 A31 1.93102 -0.00003 0.00002 -0.00017 -0.00015 1.93087 A32 1.92187 0.00001 0.00068 -0.00113 -0.00045 1.92142 A33 1.90230 -0.00010 0.00058 -0.00147 -0.00089 1.90141 A34 1.89889 -0.00011 0.00027 -0.00097 -0.00070 1.89819 A35 1.89489 0.00001 0.00059 -0.00101 -0.00042 1.89447 A36 1.98585 0.00030 0.00037 0.00033 0.00070 1.98655 A37 2.11903 -0.00043 0.00032 -0.00187 -0.00155 2.11747 A38 2.17828 0.00013 -0.00072 0.00160 0.00088 2.17916 A39 2.07522 -0.00031 0.00018 -0.00129 -0.00110 2.07411 A40 2.04756 0.00028 -0.00018 0.00114 0.00095 2.04851 A41 2.16039 0.00004 -0.00001 0.00014 0.00014 2.16053 A42 2.12959 -0.00016 -0.00009 -0.00032 -0.00041 2.12917 A43 2.05664 0.00042 -0.00137 0.00422 0.00285 2.05948 A44 2.09696 -0.00027 0.00146 -0.00390 -0.00244 2.09452 A45 1.99980 0.00014 -0.00035 0.00099 0.00064 2.00044 A46 2.07480 -0.00019 -0.00162 0.00221 0.00059 2.07539 A47 2.20856 0.00006 0.00196 -0.00320 -0.00124 2.20732 A48 2.04455 -0.00015 0.00048 -0.00137 -0.00089 2.04366 A49 2.11371 0.00002 0.00028 -0.00046 -0.00018 2.11353 A50 2.12492 0.00013 -0.00076 0.00183 0.00107 2.12599 A51 2.06738 -0.00000 0.00065 -0.00112 -0.00047 2.06691 A52 2.12322 -0.00010 0.00046 -0.00130 -0.00084 2.12238 A53 2.09259 0.00011 -0.00111 0.00242 0.00131 2.09390 A54 1.92375 0.00081 0.00172 -0.00031 0.00140 1.92516 A55 2.13927 -0.00006 -0.00035 0.00093 0.00057 2.13983 A56 2.22017 -0.00076 -0.00137 -0.00061 -0.00199 2.21817 A57 1.92426 0.00004 0.00037 -0.00060 -0.00023 1.92403 A58 2.10910 -0.00015 0.00028 -0.00109 -0.00081 2.10828 A59 2.24981 0.00011 -0.00064 0.00171 0.00106 2.25087 A60 2.06808 -0.00011 0.00031 -0.00087 -0.00056 2.06753 A61 2.08370 -0.00009 0.00062 -0.00132 -0.00070 2.08300 A62 2.13141 0.00020 -0.00093 0.00218 0.00125 2.13266 A63 2.12370 0.00025 0.00168 -0.00214 -0.00046 2.12324 A64 2.08339 -0.00015 -0.00154 0.00225 0.00070 2.08410 A65 2.07609 -0.00010 -0.00014 -0.00010 -0.00024 2.07585 A66 2.00007 0.00143 0.00268 0.00005 0.00273 2.00280 A67 2.12495 -0.00067 -0.00100 -0.00040 -0.00140 2.12356 A68 2.15815 -0.00076 -0.00167 0.00035 -0.00133 2.15682 A69 2.10780 0.00005 0.00017 -0.00011 0.00006 2.10786 A70 2.09891 0.00000 -0.00052 0.00094 0.00042 2.09933 A71 2.07644 -0.00005 0.00035 -0.00082 -0.00048 2.07597 A72 2.10791 0.00012 -0.00062 0.00144 0.00082 2.10873 A73 2.07268 0.00000 -0.00142 0.00256 0.00114 2.07382 A74 2.10259 -0.00012 0.00204 -0.00400 -0.00196 2.10063 A75 2.09036 -0.00001 0.00074 -0.00128 -0.00054 2.08982 A76 2.10031 -0.00001 0.00096 -0.00173 -0.00077 2.09954 A77 2.09251 0.00002 -0.00170 0.00301 0.00131 2.09382 A78 2.09006 -0.00001 0.00145 -0.00257 -0.00111 2.08895 A79 2.10124 -0.00002 0.00020 -0.00044 -0.00023 2.10100 A80 2.09189 0.00003 -0.00166 0.00300 0.00134 2.09323 A81 2.09414 -0.00005 -0.00160 0.00262 0.00102 2.09516 A82 2.09349 0.00011 0.00046 -0.00047 -0.00000 2.09348 A83 2.09556 -0.00006 0.00113 -0.00216 -0.00102 2.09454 A84 3.14308 -0.00014 -0.00094 -0.00438 -0.00532 3.13776 A85 3.14128 0.00002 -0.00004 0.00082 0.00078 3.14207 D1 0.00365 0.00005 0.00053 0.00202 0.00255 0.00620 D2 -3.13027 -0.00001 0.00333 -0.00640 -0.00308 -3.13335 D3 -0.00184 -0.00011 -0.00097 -0.00292 -0.00389 -0.00573 D4 3.13365 -0.00002 -0.00073 0.00010 -0.00064 3.13301 D5 -2.88746 0.00032 0.00901 -0.00746 0.00154 -2.88592 D6 -0.81152 0.00038 0.00821 -0.00869 -0.00048 -0.81201 D7 1.31681 -0.00035 0.00870 -0.01255 -0.00385 1.31296 D8 3.02388 0.00004 0.00003 0.00140 0.00143 3.02531 D9 0.01239 0.00015 0.00180 0.00228 0.00409 0.01648 D10 -1.03071 0.00010 0.00260 0.00343 0.00603 -1.02468 D11 1.04114 0.00011 0.00129 0.00676 0.00805 1.04919 D12 3.10852 0.00027 0.00290 0.00566 0.00855 3.11707 D13 1.95055 -0.00002 0.00026 0.00266 0.00292 1.95347 D14 -2.26079 -0.00001 -0.00105 0.00598 0.00494 -2.25585 D15 -0.19340 0.00016 0.00056 0.00489 0.00544 -0.18796 D16 -0.01834 -0.00021 -0.00205 -0.00307 -0.00513 -0.02347 D17 3.12248 0.00004 -0.00235 0.00472 0.00237 3.12486 D18 -3.01244 -0.00010 0.00011 -0.00238 -0.00227 -3.01471 D19 0.12838 0.00014 -0.00019 0.00541 0.00523 0.13361 D20 -0.00436 0.00002 0.00007 -0.00049 -0.00041 -0.00478 D21 3.12925 0.00009 -0.00282 0.00825 0.00543 3.13469 D22 0.00294 -0.00011 -0.00087 -0.00188 -0.00274 0.00019 D23 -3.13107 -0.00009 0.00036 -0.00282 -0.00245 -3.13353 D24 -0.00275 -0.00007 -0.00109 -0.00079 -0.00188 -0.00463 D25 3.13253 -0.00005 -0.00091 0.00005 -0.00086 3.13167 D26 0.01541 0.00014 0.00126 0.00238 0.00364 0.01905 D27 -3.12537 -0.00012 0.00157 -0.00586 -0.00428 -3.12965 D28 -0.00780 -0.00004 -0.00008 -0.00096 -0.00103 -0.00883 D29 3.14025 -0.00006 -0.00026 -0.00182 -0.00208 3.13817 D30 -0.93179 -0.00006 0.01785 0.00651 0.02437 -0.90743 D31 1.22428 -0.00016 0.01454 0.01051 0.02505 1.24933 D32 -3.01047 -0.00025 0.01507 0.00847 0.02354 -2.98692 D33 -2.99539 0.00003 0.01941 0.00670 0.02611 -2.96927 D34 -0.83931 -0.00008 0.01609 0.01071 0.02680 -0.81251 D35 1.20913 -0.00016 0.01662 0.00867 0.02529 1.23442 D36 1.15815 0.00071 0.01872 0.01220 0.03093 1.18907 D37 -2.96896 0.00061 0.01540 0.01621 0.03161 -2.93735 D38 -0.92052 0.00052 0.01593 0.01417 0.03010 -0.89042 D39 1.28523 0.00045 0.00568 0.00247 0.00816 1.29338 D40 -0.79497 0.00039 0.00526 0.00196 0.00723 -0.78774 D41 -2.89610 0.00022 0.00571 -0.00094 0.00477 -2.89133 D42 -2.94660 -0.00018 0.00337 0.00200 0.00537 -2.94123 D43 1.25639 -0.00024 0.00295 0.00149 0.00444 1.26083 D44 -0.84474 -0.00041 0.00340 -0.00142 0.00198 -0.84276 D45 -0.83514 0.00010 0.00438 0.00104 0.00541 -0.82973 D46 -2.91534 0.00004 0.00396 0.00053 0.00449 -2.91085 D47 1.26672 -0.00013 0.00440 -0.00238 0.00203 1.26875 D48 -3.03228 0.00008 0.01281 -0.00926 0.00356 -3.02871 D49 0.11784 -0.00004 0.01296 -0.01556 -0.00259 0.11525 D50 1.18973 0.00020 0.01392 -0.01289 0.00103 1.19076 D51 -1.94334 0.00008 0.01407 -0.01919 -0.00512 -1.94846 D52 -0.92757 0.00006 0.01294 -0.00976 0.00318 -0.92438 D53 2.22255 -0.00006 0.01309 -0.01606 -0.00297 2.21958 D54 1.13765 -0.00016 -0.00295 -0.00380 -0.00675 1.13089 D55 -0.96153 -0.00016 -0.00233 -0.00487 -0.00720 -0.96873 D56 -3.05632 -0.00016 -0.00351 -0.00278 -0.00629 -3.06261 D57 -1.03251 0.00005 0.00060 -0.00753 -0.00693 -1.03944 D58 -3.13169 0.00005 0.00123 -0.00861 -0.00738 -3.13907 D59 1.05671 0.00005 0.00004 -0.00651 -0.00647 1.05024 D60 -3.10420 -0.00002 -0.00126 -0.00493 -0.00619 -3.11039 D61 1.07980 -0.00002 -0.00064 -0.00600 -0.00664 1.07316 D62 -1.01498 -0.00002 -0.00182 -0.00391 -0.00573 -1.02071 D63 1.88862 -0.00018 -0.00091 -0.00856 -0.00947 1.87915 D64 -1.24442 -0.00025 0.00219 -0.01794 -0.01574 -1.26016 D65 -2.22936 -0.00008 -0.00432 -0.00342 -0.00774 -2.23710 D66 0.92078 -0.00015 -0.00121 -0.01280 -0.01401 0.90677 D67 -0.14001 -0.00001 -0.00139 -0.00664 -0.00803 -0.14803 D68 3.01014 -0.00008 0.00172 -0.01602 -0.01430 2.99584 D69 0.01077 -0.00000 0.00098 -0.00291 -0.00192 0.00885 D70 -3.13805 -0.00008 0.00041 -0.00448 -0.00405 3.14108 D71 -3.13900 0.00012 0.00083 0.00316 0.00399 -3.13501 D72 -0.00464 0.00004 0.00027 0.00159 0.00186 -0.00278 D73 3.13513 0.00008 -0.00046 0.00483 0.00438 3.13951 D74 -0.00407 0.00019 0.00073 0.00648 0.00723 0.00316 D75 0.00154 -0.00002 -0.00033 -0.00106 -0.00139 0.00015 D76 -3.13765 0.00009 0.00086 0.00059 0.00145 -3.13620 D77 3.13927 -0.00011 -0.00077 -0.00254 -0.00331 3.13596 D78 -0.00007 -0.00009 -0.00024 -0.00265 -0.00288 -0.00295 D79 0.00480 -0.00003 -0.00021 -0.00098 -0.00120 0.00361 D80 -3.13453 -0.00001 0.00032 -0.00109 -0.00077 -3.13530 D81 0.00112 0.00000 0.00035 -0.00002 0.00033 0.00145 D82 -3.14152 0.00004 0.00017 0.00128 0.00145 -3.14007 D83 3.14026 -0.00010 -0.00088 -0.00170 -0.00257 3.13769 D84 -0.00238 -0.00007 -0.00105 -0.00040 -0.00144 -0.00382 D85 -0.00014 0.00015 0.00125 0.00335 0.00460 0.00446 D86 -3.13500 0.00005 0.00098 0.00003 0.00101 -3.13399 D87 3.13319 0.00012 -0.00012 0.00441 0.00429 3.13748 D88 -0.00167 0.00002 -0.00038 0.00109 0.00070 -0.00096 D89 -3.01341 -0.00005 0.00036 -0.00396 -0.00360 -3.01700 D90 0.13070 -0.00009 0.00047 -0.00587 -0.00540 0.12529 D91 0.13677 -0.00002 0.00177 -0.00505 -0.00328 0.13349 D92 -3.00232 -0.00006 0.00188 -0.00696 -0.00508 -3.00740 D93 3.14156 -0.00001 -0.00039 0.00046 0.00008 -3.14155 D94 -0.00184 0.00001 0.00022 -0.00022 0.00000 -0.00184 D95 -0.00231 -0.00003 -0.00092 0.00057 -0.00036 -0.00266 D96 3.13748 -0.00001 -0.00032 -0.00011 -0.00043 3.13705 D97 3.13879 0.00002 0.00032 0.00001 0.00033 3.13913 D98 -0.00098 0.00000 -0.00029 0.00070 0.00041 -0.00057 D99 -0.00177 -0.00001 0.00049 -0.00127 -0.00077 -0.00254 D100 -3.14154 -0.00003 -0.00012 -0.00058 -0.00070 3.14094 D101 -3.13392 -0.00005 0.00031 -0.00232 -0.00202 -3.13593 D102 0.01656 -0.00004 0.00096 -0.00316 -0.00220 0.01436 D103 0.00518 -0.00001 0.00019 -0.00041 -0.00022 0.00496 D104 -3.12753 0.00000 0.00085 -0.00125 -0.00040 -3.12793 D105 3.13522 0.00005 -0.00042 0.00247 0.00205 3.13727 D106 -0.00316 0.00003 -0.00047 0.00191 0.00144 -0.00172 D107 -0.00393 0.00000 -0.00032 0.00061 0.00029 -0.00364 D108 3.14087 -0.00001 -0.00037 0.00005 -0.00031 3.14056 D109 -0.00295 0.00000 0.00006 -0.00015 -0.00008 -0.00303 D110 -3.14020 0.00001 0.00025 -0.00006 0.00019 -3.14001 D111 3.12987 -0.00001 -0.00059 0.00069 0.00010 3.12997 D112 -0.00738 0.00000 -0.00041 0.00078 0.00037 -0.00700 D113 0.00047 0.00000 0.00019 -0.00025 -0.00006 0.00041 D114 -3.13915 -0.00001 -0.00002 -0.00045 -0.00046 -3.13961 D115 3.13880 0.00002 0.00023 0.00033 0.00056 3.13936 D116 -0.00082 0.00001 0.00003 0.00013 0.00016 -0.00066 D117 -0.00059 0.00001 -0.00019 0.00051 0.00032 -0.00027 D118 -3.14087 0.00002 0.00004 0.00074 0.00078 -3.14009 D119 3.13668 -0.00001 -0.00037 0.00041 0.00004 3.13672 D120 -0.00360 0.00001 -0.00014 0.00064 0.00050 -0.00309 D121 0.00182 -0.00001 0.00007 -0.00032 -0.00025 0.00157 D122 -3.14109 -0.00002 -0.00016 -0.00055 -0.00071 3.14138 D123 3.14145 0.00001 0.00028 -0.00012 0.00015 -3.14158 D124 -0.00146 -0.00001 0.00004 -0.00035 -0.00031 -0.00177 Item Value Threshold Converged? Maximum Force 0.001440 0.000002 NO RMS Force 0.000311 0.000001 NO Maximum Displacement 0.177134 0.000006 NO RMS Displacement 0.038706 0.000004 NO Predicted change in Energy=-6.866936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739025 -1.620893 2.590371 2 9 0 -3.534859 -0.888351 1.751830 3 9 0 -6.946704 -0.941192 -1.442574 4 8 0 -0.788616 0.281221 -1.255438 5 7 0 -2.146773 1.986989 0.772445 6 7 0 1.554804 -1.049272 0.234477 7 7 0 -1.942348 2.721294 -0.342338 8 7 0 -3.753866 3.464563 0.768220 9 7 0 8.641845 0.859950 -1.695177 10 6 0 -1.498655 -0.197798 -0.139671 11 6 0 -0.871410 -1.561199 0.263581 12 6 0 -1.343587 0.811673 1.017177 13 6 0 -2.971448 -0.398772 -0.487580 14 6 0 -0.786898 -2.506663 -0.931723 15 6 0 0.484040 -1.384179 0.881728 16 6 0 -3.923811 -0.738997 0.465355 17 6 0 -3.426502 -0.249489 -1.795546 18 6 0 2.648162 -0.954293 1.064607 19 6 0 -5.261353 -0.926544 0.180956 20 6 0 -4.760099 -0.429661 -2.135217 21 6 0 -3.236825 2.431952 1.410060 22 6 0 2.390243 -1.227347 2.380390 23 6 0 -5.654138 -0.765609 -1.135737 24 6 0 3.942848 -0.573245 0.490988 25 6 0 -2.930535 3.595551 -0.296789 26 6 0 5.118535 -0.601470 1.248871 27 6 0 4.009477 -0.169728 -0.847214 28 6 0 6.327295 -0.232363 0.691915 29 6 0 5.213087 0.200330 -1.415949 30 6 0 6.380217 0.171545 -0.646858 31 6 0 7.626499 0.551924 -1.227144 32 1 0 -1.532396 -1.985354 1.020058 33 1 0 -0.296974 1.104569 1.076723 34 1 0 -1.651880 0.390251 1.968669 35 1 0 -0.103950 -2.101988 -1.674537 36 1 0 -1.766927 -2.637839 -1.387031 37 1 0 -0.420184 -3.480545 -0.612856 38 1 0 -1.020704 1.219224 -1.355278 39 1 0 -2.705874 0.009685 -2.556375 40 1 0 -5.965177 -1.184809 0.956894 41 1 0 -5.105769 -0.313694 -3.151488 42 1 0 -3.600526 1.984033 2.319585 43 1 0 3.065107 -1.216216 3.218961 44 1 0 -3.052899 4.350712 -1.055001 45 1 0 5.094168 -0.921571 2.280620 46 1 0 3.101331 -0.149572 -1.430535 47 1 0 7.230593 -0.258456 1.283753 48 1 0 5.256009 0.512459 -2.449399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416543 0.000000 3 F 8.706151 4.674152 0.000000 4 O 4.554336 4.237147 6.281032 0.000000 5 N 4.964826 3.339694 6.043168 2.977675 0.000000 6 N 2.557827 5.313466 8.666015 3.079233 4.817672 7 N 5.886012 4.466673 6.298245 2.849352 1.350458 8 N 7.026249 4.468032 5.873031 4.798080 2.183115 9 N 9.326043 12.775388 15.694291 9.458430 11.124463 10 C 3.805988 2.863698 5.650790 1.406610 2.454650 11 C 2.830374 3.124351 6.340707 2.389307 3.804620 12 C 3.567855 2.869054 6.365361 2.398781 1.444427 13 C 4.973427 2.360525 4.124183 2.411795 2.821278 14 C 3.939311 4.167935 6.376118 2.806616 4.994633 15 C 1.743706 4.141796 7.798370 2.993442 4.277604 16 C 5.199564 1.352260 3.580357 3.719062 3.268511 17 C 6.202308 3.606073 3.604839 2.744415 3.637872 18 C 2.533203 6.221445 9.917035 4.326725 5.632753 19 C 6.503226 2.334500 2.340186 4.850496 4.305711 20 C 7.347828 4.101310 2.350034 4.129412 4.596104 21 C 5.798799 3.351125 5.768779 4.210017 1.338938 22 C 1.710407 5.967985 10.093340 5.059661 5.788088 23 C 7.449022 3.583916 1.340039 4.978302 4.849697 24 C 3.971078 7.589804 11.066002 5.115356 6.611922 25 C 7.000904 4.966631 6.166398 4.060986 2.084471 26 C 4.692436 8.672744 12.366458 6.476507 7.727342 27 C 4.961726 8.011770 10.999432 4.836496 6.721171 28 C 6.063077 9.940614 13.463191 7.395413 8.760242 29 C 6.275721 9.367316 12.213283 6.004393 7.883448 30 C 6.746520 10.256013 13.396946 7.195454 8.832883 31 C 8.168956 11.641502 14.651076 8.419515 10.078423 32 H 2.785331 2.397658 6.039003 3.296734 4.027192 33 H 3.285204 3.861527 7.399385 2.521624 2.071957 34 H 3.185537 2.286362 6.437738 3.339458 2.055587 35 H 4.373957 4.998404 6.944388 2.514775 5.184648 36 H 4.809751 4.004840 5.450852 3.081448 5.118267 37 H 3.881074 4.691739 7.052106 3.833998 5.898653 38 H 5.170209 4.518514 6.308129 0.971433 2.526797 39 H 6.404304 4.478204 4.486575 2.332820 3.911952 40 H 6.914097 2.574152 2.603880 5.817254 4.967346 41 H 8.296947 5.180783 2.589050 4.752551 5.426421 42 H 5.648055 2.928694 5.823031 4.856665 2.122980 43 H 2.443266 6.769012 11.047258 6.092105 6.588600 44 H 7.957858 5.963084 6.581502 4.661321 3.122149 45 H 4.421795 8.645278 12.603379 6.968326 7.947676 46 H 4.890088 7.396774 10.079177 3.917643 6.079524 47 H 6.760469 10.794017 14.453190 8.428905 9.656006 48 H 7.096028 9.843371 12.330166 6.165752 8.207052 6 7 8 9 10 6 N 0.000000 7 N 5.174935 0.000000 8 N 6.988674 2.251085 0.000000 9 N 7.589127 10.831432 12.903720 0.000000 10 C 3.191960 2.959566 4.395808 10.313495 0.000000 11 C 2.479805 4.455759 5.815625 10.010031 1.553999 12 C 3.532195 2.419390 3.592945 10.347369 1.543170 13 C 4.629414 3.288610 4.136976 11.743563 1.526614 14 C 2.994592 5.386463 6.881007 10.040824 2.542598 15 C 1.295234 4.923476 6.440733 8.844566 2.526230 16 C 5.492248 4.068437 4.217882 12.849912 2.557408 17 C 5.438203 3.624924 4.524847 12.119651 2.541886 18 C 1.376070 6.046670 7.784606 6.843400 4.383910 19 C 6.817472 4.959471 4.679660 14.142502 3.846007 20 C 6.773283 4.591585 4.960588 13.471037 3.830532 21 C 6.038263 2.197791 1.321202 12.378065 3.512617 22 C 2.309678 6.463464 7.897037 7.749167 4.747022 23 C 7.343486 5.154159 5.013027 14.398977 4.310753 24 C 2.448501 6.795878 8.695985 5.377168 5.490779 25 C 6.478803 1.320195 1.352508 11.973262 4.057642 26 C 3.732252 7.964219 9.771548 4.818390 6.773346 27 C 2.822955 6.636048 8.722798 4.820593 5.553461 28 C 4.863462 8.841989 10.737918 3.499786 7.870084 29 C 4.203385 7.662124 9.789385 3.502778 6.843601 30 C 5.054874 8.709710 10.749235 2.586085 7.903814 31 C 6.447142 9.851491 11.915437 1.159683 9.220255 32 H 3.320269 4.916982 5.890666 10.907953 2.131072 33 H 2.962683 2.708282 4.197004 9.361932 2.149375 34 H 3.919499 3.295282 3.912903 10.936415 2.194169 35 H 2.739345 5.330901 7.090517 9.233766 2.815485 36 H 4.023274 5.462826 6.769959 10.985082 2.753485 37 H 3.244941 6.391633 7.826579 10.106023 3.487612 38 H 3.782411 2.032656 4.125648 9.675198 1.927197 39 H 5.202271 3.582981 4.907892 11.412071 2.709406 40 H 7.555817 5.755762 5.151908 14.985981 4.703877 41 H 7.507933 5.206698 5.609544 13.874263 4.700611 42 H 6.334512 3.221636 2.149933 12.932808 3.902075 43 H 3.349034 7.298044 8.626367 7.717462 5.757214 44 H 7.214812 2.096715 2.144936 12.221387 4.893102 45 H 4.090246 8.346433 9.990658 5.618433 7.060240 46 H 2.444069 5.904638 8.055447 5.637949 4.777921 47 H 5.825886 9.780896 11.609693 3.480874 8.844749 48 H 4.831264 7.818887 10.012284 3.486185 7.173897 11 12 13 14 15 11 C 0.000000 12 C 2.534044 0.000000 13 C 2.515082 2.525748 0.000000 14 C 1.526367 3.888376 3.068017 0.000000 15 C 1.500229 2.860128 3.845313 2.482712 0.000000 16 C 3.167630 3.060497 1.389544 3.862213 4.474235 17 C 3.533989 3.657322 1.392887 3.578901 4.873157 18 C 3.660241 4.365197 5.856442 4.265540 2.213972 19 C 4.436352 4.366870 2.443184 4.873970 5.806037 20 C 4.707070 4.811553 2.432063 4.642053 6.124872 21 C 4.780675 2.522699 3.418253 5.989658 5.356008 22 C 3.902656 4.467375 6.136736 4.764554 2.429855 23 C 5.046339 5.069882 2.784151 5.173289 6.490765 24 C 4.919843 5.490107 6.985380 5.304028 3.574024 25 C 5.580867 3.463364 3.999086 6.498872 6.151906 26 C 6.145838 6.618888 8.276725 6.577149 4.714443 27 C 5.195490 5.752773 6.993934 5.336068 4.110090 28 C 7.332846 7.748434 9.374728 7.643323 5.958719 29 C 6.553236 7.020243 8.258778 6.600159 5.491254 30 C 7.511151 7.926911 9.370394 7.656467 6.286633 31 C 8.882680 9.250237 10.666174 8.956979 7.694839 32 H 1.090443 2.803393 2.619367 2.153364 2.108687 33 H 2.845610 1.088454 3.443819 4.161115 2.615698 34 H 2.706403 1.085347 2.897753 4.189580 2.981979 35 H 2.153543 4.155892 3.540107 1.087177 2.719462 36 H 2.164631 4.225940 2.696907 1.088563 3.433043 37 H 2.157693 4.683249 4.002745 1.088394 2.728765 38 H 3.220830 2.428764 2.678846 3.757166 3.747821 39 H 3.712827 3.907593 2.125389 3.557242 4.892746 40 H 5.154494 5.034746 3.415665 5.668222 6.452736 41 H 5.581107 5.726974 3.414523 5.328144 6.975582 42 H 4.923809 2.857354 3.735462 6.217223 5.485979 43 H 4.934517 5.328862 7.130685 5.807872 3.486083 44 H 6.438031 4.443025 4.783952 7.223127 7.010695 45 H 6.329747 6.785655 8.543444 6.886117 4.839854 46 H 4.543720 5.164550 6.150603 4.574168 3.704191 47 H 8.269241 8.644813 10.355624 8.616433 6.851631 48 H 7.014669 7.460653 8.507064 6.923523 6.120893 16 17 18 19 20 16 C 0.000000 17 C 2.366138 0.000000 18 C 6.602748 6.751205 0.000000 19 C 1.380245 2.780584 7.958772 0.000000 20 C 2.749189 1.387919 8.086807 2.421323 0.000000 21 C 3.379250 4.183540 6.798460 4.109611 4.803975 22 C 6.616126 7.226975 1.368344 7.967115 8.494375 23 C 2.357591 2.379935 8.591001 1.383424 1.382435 24 C 7.868447 7.722718 1.466441 9.216196 9.091692 25 C 4.511737 4.156511 7.326414 5.109824 4.788471 26 C 9.077270 9.077996 2.502235 10.439742 10.443609 27 C 8.061263 7.496631 2.474627 9.358323 8.867467 28 C 10.266118 10.065997 3.767771 11.620660 11.443859 29 C 9.375742 8.659614 3.750353 10.655226 10.018915 30 C 10.403802 9.882737 4.257330 11.722510 11.255367 31 C 11.744815 11.096583 5.683717 13.048576 12.458567 32 H 2.753174 3.811625 4.306058 3.966144 4.774306 33 H 4.114176 4.458401 3.593450 5.438095 5.708756 34 H 2.949037 4.210446 4.595159 4.237707 5.212979 35 H 4.585653 3.806014 4.048980 5.605652 4.968764 36 H 3.418930 2.936885 5.323333 4.195013 3.794062 37 H 4.577557 4.569073 4.313999 5.530821 5.519088 38 H 3.946817 2.852861 4.903121 4.994742 4.160553 39 H 3.342865 1.079507 6.535019 3.860049 2.142484 40 H 2.146517 3.859484 8.617096 1.078956 3.403470 41 H 3.828768 2.159315 8.849253 3.391898 1.079696 42 H 3.310223 4.685425 7.018178 3.975367 5.197672 43 H 7.526955 8.259590 2.209907 8.868107 9.514186 44 H 5.382853 4.674381 8.070806 5.852717 5.189737 45 H 9.200678 9.469353 2.731795 10.566241 10.809633 46 H 7.300304 6.538793 2.660578 8.551905 7.897918 47 H 11.194704 11.093053 4.640138 12.558313 12.469777 48 H 9.712416 8.740371 4.615243 10.936380 10.065223 21 22 23 24 25 21 C 0.000000 22 C 6.782028 0.000000 23 C 4.748566 8.791383 0.000000 24 C 7.837321 2.531457 9.735779 0.000000 25 C 2.088327 7.664093 5.209756 8.077305 0.000000 26 C 8.890426 3.019211 11.034663 1.399079 9.208235 27 C 8.023273 3.762699 9.686267 1.399304 7.914801 28 C 9.954230 4.397876 12.131752 2.417055 10.066672 29 C 9.185176 4.941548 10.913667 2.418332 8.893741 30 C 10.090978 5.200098 12.080685 2.791088 9.926554 31 C 11.335834 6.602914 13.346144 4.217495 11.026341 32 H 4.750765 4.220447 4.808741 5.679108 5.902150 33 H 3.242804 3.789264 6.090299 4.597199 3.876490 34 H 2.644359 4.373203 5.195326 5.866247 4.128099 35 H 6.315556 4.840293 5.734178 4.837678 6.507666 36 H 5.973868 5.784896 4.321898 6.355395 6.434109 37 H 6.854435 4.683474 5.919338 5.357884 7.514845 38 H 3.745530 5.619207 5.045441 5.590930 3.227195 39 H 4.677808 7.202244 3.363265 7.337012 4.244365 40 H 4.553045 8.475919 2.156751 9.937809 5.799363 41 H 5.642627 9.360910 2.137332 9.757688 5.306896 42 H 1.077101 6.797498 4.870021 8.172266 3.145042 43 H 7.503039 1.076460 9.756622 2.936950 8.453480 44 H 3.129216 8.517304 5.740183 8.693441 1.077092 45 H 9.022718 2.722988 11.279269 2.156305 9.562599 46 H 7.409822 4.023729 8.782064 2.140071 7.189905 47 H 10.808380 5.056713 13.119734 3.396591 10.981803 48 H 9.524080 5.879320 11.063023 3.398385 9.008812 26 27 28 29 30 26 C 0.000000 27 C 2.410391 0.000000 28 C 1.381137 2.783006 0.000000 29 C 2.784437 1.381694 2.423175 0.000000 30 C 2.404825 2.403543 1.399377 1.398042 0.000000 31 C 3.708214 3.707826 2.446594 2.446185 1.426407 32 H 6.797233 6.123361 8.059491 7.497525 8.369006 33 H 5.680488 4.885785 6.768782 6.114886 6.958890 34 H 6.880418 6.347735 8.104627 7.656336 8.450053 35 H 6.170269 4.619347 7.103274 5.799863 6.947625 36 H 7.648815 6.304745 8.696250 7.535027 8.649650 37 H 6.514024 5.535190 7.601420 6.776986 7.719091 38 H 6.912798 5.243094 7.764740 6.316800 7.508203 39 H 8.722086 6.931765 9.602506 8.002928 9.285984 40 H 11.102892 10.187193 12.332162 11.510976 12.522797 41 H 11.134737 9.403090 12.062061 10.476407 11.765904 42 H 9.157144 8.519357 10.301618 9.737329 10.568828 43 H 2.911311 4.303574 4.242145 5.301208 5.278294 44 H 9.828747 8.387772 10.585100 9.256483 10.325488 45 H 1.080539 3.394874 2.125933 3.864897 3.379194 46 H 3.384161 1.079536 3.862447 2.140597 3.386497 47 H 2.140015 3.863221 1.080231 3.401353 2.152974 48 H 3.864833 2.141545 3.401510 1.080410 2.151562 31 32 33 34 35 31 C 0.000000 32 H 9.765912 0.000000 33 H 8.270106 3.328227 0.000000 34 H 9.814666 2.560789 1.772452 0.000000 35 H 8.185551 3.052032 4.229503 4.677637 0.000000 36 H 9.921522 2.504959 4.715556 4.521426 1.770675 37 H 9.021489 2.477705 4.888060 4.812942 1.768500 38 H 8.673858 4.021613 2.539993 3.483418 3.460175 39 H 10.431625 4.260059 4.494549 4.661733 3.465084 40 H 13.875154 4.504932 6.114256 4.702024 6.489963 41 H 12.905930 5.741536 6.558486 6.216179 5.513399 42 H 11.860704 4.660683 3.637528 2.541752 6.698852 43 H 6.610632 5.154006 4.612896 5.137503 5.896935 44 H 11.336224 6.838387 4.762018 5.175971 7.121619 45 H 4.570371 6.828763 5.883794 6.879489 6.637551 46 H 4.583733 5.554001 4.405417 5.868476 3.761022 47 H 2.667969 8.935417 7.652775 8.932427 8.120690 48 H 2.667337 8.022383 6.604525 8.200804 6.013726 36 37 38 39 40 36 H 0.000000 37 H 1.767262 0.000000 38 H 3.928714 4.795794 0.000000 39 H 3.042757 4.602537 2.396960 0.000000 40 H 5.023005 6.203343 5.964338 4.938919 0.000000 41 H 4.434278 6.199056 4.718470 2.493638 4.286749 42 H 6.201838 6.969606 4.554672 5.336051 4.182113 43 H 6.825301 5.653076 6.599158 8.256002 9.309348 44 H 7.113636 8.273770 3.745158 4.606416 6.570470 45 H 7.966924 6.732655 7.429295 9.225206 11.141394 46 H 5.467476 4.915796 4.344011 5.917475 9.432555 47 H 9.682454 8.515478 8.788169 10.656071 13.232282 48 H 7.770112 7.178868 6.410440 7.978459 11.848990 41 42 43 44 45 41 H 0.000000 42 H 6.121923 0.000000 43 H 10.400018 7.448566 0.000000 44 H 5.510555 4.157991 9.310609 0.000000 45 H 11.572210 9.167429 2.254859 10.261484 0.000000 46 H 8.387199 7.970606 4.770415 7.633357 4.282529 47 H 13.109547 11.109223 4.691866 11.509318 2.449035 48 H 10.418345 10.165970 6.318122 9.258212 4.945272 46 47 48 46 H 0.000000 47 H 4.942673 0.000000 48 H 2.473663 4.292984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901857 0.0625165 0.0603871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3208876594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2810459569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.002086 -0.000012 0.005359 Rot= 1.000000 0.000449 -0.000148 0.000293 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 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2286 1064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 2331 2225. Error on total polarization charges = 0.01024 SCF Done: E(RPW6B95D3) = -1797.55862701 A.U. after 10 cycles NFock= 10 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 -0.000216983 0.000109129 -0.000131049 2 9 -0.000184486 -0.000142573 0.000056432 3 9 -0.000022433 -0.000027881 0.000017461 4 8 -0.000099099 -0.000399761 0.000215573 5 7 -0.000042486 0.000378699 -0.000255140 6 7 0.000199989 0.000108506 0.000102621 7 7 0.000308225 -0.000208416 -0.000016528 8 7 -0.000297418 0.000007935 -0.000016753 9 7 -0.000358830 -0.000035262 -0.000000421 10 6 -0.000023356 -0.000394874 0.000209529 11 6 0.000087610 0.000254910 -0.000309070 12 6 -0.000004784 0.000229368 -0.000177335 13 6 0.000157535 0.000063201 -0.000811091 14 6 0.000089270 0.000290069 0.000044091 15 6 0.000279978 -0.000372010 0.000109296 16 6 -0.000066344 -0.000059290 0.000174286 17 6 0.000376321 -0.000011439 0.000573161 18 6 -0.000174139 0.000200331 -0.000347126 19 6 -0.000133682 -0.000022967 -0.000157669 20 6 -0.000232661 -0.000055596 0.000074179 21 6 0.000379042 0.000508512 -0.000349887 22 6 0.000052422 -0.000199954 0.000105163 23 6 0.000168258 0.000085117 0.000008941 24 6 -0.000032480 0.000059035 -0.000296211 25 6 -0.000212514 -0.000412614 0.000688931 26 6 -0.000144438 0.000103365 -0.000298201 27 6 -0.000173534 -0.000220443 0.000514704 28 6 -0.000146284 0.000063387 -0.000341048 29 6 0.000225980 -0.000054321 0.000342891 30 6 -0.000061604 0.000004096 0.000028547 31 6 0.000712632 0.000070614 0.000042705 32 1 0.000062882 -0.000148465 0.000035058 33 1 0.000011695 -0.000005833 0.000009618 34 1 -0.000061737 0.000050759 0.000036693 35 1 -0.000039467 0.000033329 0.000082303 36 1 -0.000176645 0.000065865 -0.000032596 37 1 0.000030969 -0.000042718 0.000008149 38 1 -0.000056646 0.000049054 0.000073913 39 1 0.000104195 -0.000024184 -0.000066423 40 1 0.000019667 0.000003193 -0.000059245 41 1 0.000006504 0.000010358 0.000077900 42 1 -0.000132606 0.000117742 -0.000002393 43 1 -0.000079109 0.000015624 -0.000073699 44 1 -0.000026127 -0.000015285 0.000064869 45 1 -0.000027611 -0.000024187 0.000071626 46 1 -0.000176740 -0.000046415 0.000025134 47 1 0.000056449 0.000041688 -0.000110153 48 1 0.000074619 0.000000604 0.000058267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811091 RMS 0.000207137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634681 RMS 0.000170418 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= -5.09D-05 DEPred=-6.87D-05 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 8.4853D-01 2.8881D-01 Trust test= 7.42D-01 RLast= 9.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00301 0.00376 0.00440 0.00756 Eigenvalues --- 0.01083 0.01193 0.01320 0.01456 0.01648 Eigenvalues --- 0.01720 0.01736 0.01766 0.01795 0.01842 Eigenvalues --- 0.02030 0.02114 0.02121 0.02182 0.02189 Eigenvalues --- 0.02202 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02293 Eigenvalues --- 0.02314 0.02319 0.02329 0.02348 0.02419 Eigenvalues --- 0.02526 0.02576 0.02607 0.03958 0.04484 Eigenvalues --- 0.04805 0.05337 0.05470 0.05683 0.05741 Eigenvalues --- 0.05829 0.06453 0.07538 0.09127 0.12631 Eigenvalues --- 0.14632 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16140 0.16771 Eigenvalues --- 0.16957 0.17215 0.18571 0.21984 0.22165 Eigenvalues --- 0.22302 0.22561 0.23287 0.23641 0.23835 Eigenvalues --- 0.23924 0.24220 0.24615 0.24754 0.24839 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26236 0.26983 0.27825 0.29403 0.29756 Eigenvalues --- 0.29969 0.30747 0.32576 0.33389 0.34557 Eigenvalues --- 0.34941 0.34973 0.35008 0.35213 0.35442 Eigenvalues --- 0.35824 0.35922 0.35937 0.35998 0.36037 Eigenvalues --- 0.36068 0.36149 0.36190 0.36325 0.36406 Eigenvalues --- 0.36487 0.38888 0.41398 0.42133 0.42890 Eigenvalues --- 0.43459 0.43757 0.45044 0.45958 0.46552 Eigenvalues --- 0.47302 0.47463 0.47948 0.47978 0.48317 Eigenvalues --- 0.48386 0.48813 0.48988 0.50102 0.52121 Eigenvalues --- 0.53066 0.53435 0.55550 0.56996 0.60056 Eigenvalues --- 0.61962 0.65581 1.28621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.97717422D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18478 0.14426 -0.32904 Iteration 1 RMS(Cart)= 0.01954964 RMS(Int)= 0.00008166 Iteration 2 RMS(Cart)= 0.00017040 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 -0.00024 -0.00131 -0.00005 -0.00136 3.29377 R2 3.23220 0.00007 -0.00134 0.00078 -0.00057 3.23163 R3 2.55540 0.00002 -0.00123 0.00057 -0.00066 2.55474 R4 2.53231 0.00002 0.00178 -0.00080 0.00099 2.53329 R5 2.65811 -0.00043 0.00189 -0.00195 -0.00006 2.65804 R6 1.83574 0.00005 -0.00005 0.00014 0.00009 1.83584 R7 2.55200 -0.00039 0.00071 -0.00128 -0.00057 2.55142 R8 2.72957 0.00031 0.00080 0.00031 0.00112 2.73069 R9 2.53023 0.00011 -0.00142 0.00111 -0.00031 2.52992 R10 2.44764 -0.00003 0.00145 -0.00078 0.00068 2.44832 R11 2.60040 -0.00038 0.00099 -0.00132 -0.00033 2.60006 R12 2.49481 0.00018 -0.00042 0.00059 0.00016 2.49497 R13 2.49671 -0.00038 0.00211 -0.00188 0.00023 2.49694 R14 2.55587 -0.00034 0.00096 -0.00121 -0.00025 2.55562 R15 2.19148 -0.00032 0.00046 -0.00045 0.00002 2.19150 R16 2.93663 -0.00029 0.00013 -0.00182 -0.00169 2.93494 R17 2.91617 0.00039 0.00035 0.00015 0.00050 2.91667 R18 2.88488 -0.00014 0.00009 -0.00044 -0.00035 2.88454 R19 2.88442 -0.00031 0.00024 -0.00093 -0.00069 2.88373 R20 2.83502 -0.00009 0.00055 -0.00083 -0.00027 2.83475 R21 2.06064 0.00005 -0.00073 0.00042 -0.00031 2.06033 R22 2.05688 0.00001 -0.00024 0.00017 -0.00007 2.05681 R23 2.05101 0.00003 -0.00025 0.00048 0.00023 2.05123 R24 2.62586 0.00043 0.00026 0.00045 0.00072 2.62658 R25 2.63217 -0.00057 0.00043 -0.00115 -0.00072 2.63145 R26 2.05447 -0.00007 0.00011 -0.00006 0.00005 2.05452 R27 2.05709 0.00016 -0.00014 0.00032 0.00018 2.05726 R28 2.05677 0.00005 -0.00014 0.00022 0.00007 2.05684 R29 2.60829 0.00007 0.00014 0.00010 0.00024 2.60852 R30 2.62279 0.00013 0.00024 0.00012 0.00035 2.62314 R31 2.03997 0.00011 -0.00017 0.00025 0.00009 2.04006 R32 2.58580 0.00016 -0.00002 0.00034 0.00032 2.58612 R33 2.77117 -0.00007 0.00008 -0.00034 -0.00026 2.77091 R34 2.61429 -0.00022 -0.00004 -0.00041 -0.00044 2.61385 R35 2.03893 -0.00006 0.00012 -0.00021 -0.00009 2.03884 R36 2.61242 -0.00021 0.00002 -0.00042 -0.00040 2.61202 R37 2.04033 -0.00008 0.00008 -0.00025 -0.00017 2.04016 R38 2.03543 -0.00001 -0.00007 -0.00005 -0.00011 2.03531 R39 2.03421 -0.00011 0.00021 -0.00038 -0.00017 2.03404 R40 2.64388 -0.00016 0.00083 -0.00073 0.00010 2.64397 R41 2.64430 -0.00060 0.00091 -0.00175 -0.00084 2.64346 R42 2.03541 -0.00005 0.00020 -0.00033 -0.00013 2.03528 R43 2.60997 0.00013 -0.00013 0.00037 0.00024 2.61021 R44 2.04192 0.00008 -0.00044 0.00038 -0.00006 2.04186 R45 2.61102 0.00032 -0.00029 0.00077 0.00048 2.61151 R46 2.04003 0.00013 -0.00038 0.00058 0.00019 2.04022 R47 2.64444 -0.00044 0.00078 -0.00127 -0.00050 2.64394 R48 2.04134 -0.00001 -0.00011 0.00000 -0.00011 2.04123 R49 2.64192 -0.00016 0.00054 -0.00060 -0.00006 2.64186 R50 2.04168 -0.00005 -0.00006 -0.00014 -0.00020 2.04148 R51 2.69552 0.00030 -0.00087 0.00110 0.00023 2.69575 A1 1.56043 -0.00015 0.00104 -0.00107 -0.00003 1.56040 A2 1.86477 -0.00016 -0.00013 -0.00113 -0.00126 1.86351 A3 2.09224 -0.00004 0.00056 -0.00048 0.00008 2.09232 A4 1.91308 -0.00005 0.00060 -0.00048 0.00011 1.91319 A5 2.26845 0.00009 -0.00097 0.00072 -0.00025 2.26820 A6 1.95329 -0.00001 -0.00087 0.00008 -0.00079 1.95250 A7 1.79086 -0.00032 0.00133 -0.00258 -0.00125 1.78961 A8 1.79261 -0.00041 0.00152 -0.00368 -0.00216 1.79045 A9 1.87640 -0.00026 0.00140 -0.00460 -0.00319 1.87321 A10 1.89775 -0.00018 0.00056 -0.00201 -0.00144 1.89631 A11 1.92949 -0.00005 -0.00039 -0.00013 -0.00052 1.92896 A12 1.91647 0.00050 -0.00060 0.00387 0.00327 1.91974 A13 1.91032 -0.00014 0.00007 0.00143 0.00149 1.91181 A14 1.93254 0.00012 -0.00098 0.00128 0.00030 1.93284 A15 1.94184 -0.00044 0.00152 -0.00298 -0.00148 1.94036 A16 1.94774 0.00023 0.00129 -0.00088 0.00040 1.94814 A17 1.85107 0.00016 -0.00077 0.00206 0.00130 1.85237 A18 1.92381 0.00005 0.00097 -0.00141 -0.00045 1.92336 A19 1.91334 0.00007 -0.00238 0.00213 -0.00024 1.91310 A20 1.88359 -0.00006 -0.00084 0.00143 0.00059 1.88418 A21 1.92771 0.00028 -0.00057 0.00050 -0.00007 1.92765 A22 1.90180 -0.00011 -0.00096 0.00021 -0.00075 1.90105 A23 1.88234 -0.00011 -0.00039 0.00003 -0.00036 1.88198 A24 1.88985 -0.00015 0.00208 -0.00191 0.00017 1.89002 A25 1.95483 0.00005 0.00034 0.00055 0.00089 1.95571 A26 1.90673 0.00004 -0.00056 0.00064 0.00007 1.90681 A27 2.13786 0.00063 -0.00155 0.00144 -0.00011 2.13775 A28 2.11189 -0.00062 0.00138 -0.00141 -0.00003 2.11186 A29 2.03343 -0.00002 0.00017 -0.00003 0.00014 2.03358 A30 1.91694 -0.00009 0.00248 -0.00172 0.00076 1.91770 A31 1.93087 -0.00012 -0.00005 -0.00056 -0.00061 1.93026 A32 1.92142 0.00005 -0.00073 0.00079 0.00006 1.92148 A33 1.90141 0.00007 -0.00072 0.00042 -0.00030 1.90112 A34 1.89819 0.00003 -0.00039 0.00031 -0.00008 1.89811 A35 1.89447 0.00006 -0.00063 0.00080 0.00016 1.89463 A36 1.98655 0.00018 -0.00022 0.00090 0.00067 1.98723 A37 2.11747 -0.00001 -0.00059 -0.00003 -0.00063 2.11684 A38 2.17916 -0.00017 0.00085 -0.00088 -0.00005 2.17911 A39 2.07411 0.00035 -0.00038 0.00086 0.00049 2.07460 A40 2.04851 -0.00021 0.00035 -0.00058 -0.00023 2.04828 A41 2.16053 -0.00014 0.00003 -0.00028 -0.00025 2.16028 A42 2.12917 0.00006 0.00001 -0.00001 0.00000 2.12918 A43 2.05948 -0.00006 0.00183 -0.00081 0.00101 2.06050 A44 2.09452 -0.00000 -0.00183 0.00081 -0.00102 2.09350 A45 2.00044 -0.00005 0.00045 -0.00031 0.00014 2.00059 A46 2.07539 -0.00011 0.00165 -0.00153 0.00012 2.07551 A47 2.20732 0.00016 -0.00209 0.00184 -0.00025 2.20707 A48 2.04366 0.00004 -0.00062 0.00039 -0.00023 2.04343 A49 2.11353 0.00001 -0.00030 0.00022 -0.00007 2.11346 A50 2.12599 -0.00004 0.00092 -0.00062 0.00030 2.12629 A51 2.06691 0.00005 -0.00070 0.00050 -0.00020 2.06671 A52 2.12238 -0.00001 -0.00059 0.00027 -0.00032 2.12206 A53 2.09390 -0.00004 0.00130 -0.00078 0.00052 2.09442 A54 1.92516 0.00032 -0.00138 0.00264 0.00126 1.92641 A55 2.13983 0.00002 0.00044 0.00013 0.00057 2.14040 A56 2.21817 -0.00035 0.00094 -0.00276 -0.00183 2.21635 A57 1.92403 0.00003 -0.00039 0.00041 0.00001 1.92404 A58 2.10828 -0.00003 -0.00041 -0.00004 -0.00045 2.10783 A59 2.25087 -0.00000 0.00081 -0.00037 0.00044 2.25131 A60 2.06753 -0.00004 -0.00040 0.00008 -0.00032 2.06720 A61 2.08300 0.00003 -0.00071 0.00050 -0.00021 2.08279 A62 2.13266 0.00000 0.00111 -0.00058 0.00053 2.13320 A63 2.12324 0.00020 -0.00168 0.00189 0.00020 2.12344 A64 2.08410 -0.00009 0.00160 -0.00138 0.00022 2.08431 A65 2.07585 -0.00012 0.00009 -0.00051 -0.00042 2.07543 A66 2.00280 0.00046 -0.00204 0.00412 0.00208 2.00487 A67 2.12356 -0.00019 0.00069 -0.00160 -0.00091 2.12265 A68 2.15682 -0.00027 0.00135 -0.00251 -0.00117 2.15565 A69 2.10786 0.00013 -0.00015 0.00049 0.00034 2.10820 A70 2.09933 -0.00009 0.00057 -0.00064 -0.00007 2.09926 A71 2.07597 -0.00004 -0.00042 0.00014 -0.00028 2.07569 A72 2.10873 -0.00005 0.00074 -0.00053 0.00022 2.10894 A73 2.07382 -0.00011 0.00156 -0.00145 0.00011 2.07394 A74 2.10063 0.00015 -0.00230 0.00197 -0.00033 2.10031 A75 2.08982 0.00011 -0.00080 0.00081 0.00000 2.08982 A76 2.09954 0.00008 -0.00106 0.00108 0.00003 2.09957 A77 2.09382 -0.00019 0.00186 -0.00189 -0.00003 2.09379 A78 2.08895 0.00023 -0.00159 0.00172 0.00014 2.08909 A79 2.10100 -0.00004 -0.00024 0.00011 -0.00013 2.10087 A80 2.09323 -0.00020 0.00182 -0.00183 -0.00001 2.09322 A81 2.09516 -0.00030 0.00171 -0.00199 -0.00028 2.09489 A82 2.09348 0.00007 -0.00044 0.00058 0.00014 2.09362 A83 2.09454 0.00023 -0.00127 0.00141 0.00014 2.09468 A84 3.13776 0.00035 -0.00009 0.01197 0.01188 3.14964 A85 3.14207 -0.00003 0.00018 -0.00110 -0.00092 3.14114 D1 0.00620 -0.00005 -0.00003 -0.00137 -0.00140 0.00480 D2 -3.13335 0.00002 -0.00373 0.00360 -0.00012 -3.13347 D3 -0.00573 0.00005 0.00020 0.00056 0.00077 -0.00497 D4 3.13301 0.00001 0.00058 -0.00008 0.00050 3.13351 D5 -2.88592 -0.00023 -0.00827 0.00659 -0.00168 -2.88760 D6 -0.81201 0.00012 -0.00789 0.00752 -0.00036 -0.81237 D7 1.31296 0.00013 -0.00898 0.00773 -0.00125 1.31171 D8 3.02531 -0.00006 0.00024 -0.00163 -0.00139 3.02392 D9 0.01648 -0.00008 -0.00096 -0.00003 -0.00099 0.01549 D10 -1.02468 0.00014 -0.00136 0.00811 0.00675 -1.01793 D11 1.04919 0.00006 0.00026 0.00621 0.00647 1.05565 D12 3.11707 -0.00001 -0.00117 0.00711 0.00594 3.12301 D13 1.95347 0.00015 0.00029 0.00601 0.00630 1.95977 D14 -2.25585 0.00007 0.00191 0.00411 0.00602 -2.24983 D15 -0.18796 -0.00000 0.00048 0.00501 0.00549 -0.18247 D16 -0.02347 0.00011 0.00100 0.00046 0.00147 -0.02200 D17 3.12486 0.00001 0.00267 -0.00111 0.00156 3.12642 D18 -3.01471 0.00010 -0.00053 0.00240 0.00188 -3.01284 D19 0.13361 0.00000 0.00114 0.00083 0.00197 0.13558 D20 -0.00478 0.00003 -0.00015 0.00176 0.00162 -0.00316 D21 3.13469 -0.00004 0.00368 -0.00341 0.00028 3.13497 D22 0.00019 0.00001 0.00032 -0.00134 -0.00102 -0.00083 D23 -3.13353 -0.00003 -0.00080 -0.00158 -0.00238 -3.13591 D24 -0.00463 0.00002 0.00069 -0.00049 0.00020 -0.00443 D25 3.13167 0.00003 0.00071 -0.00020 0.00050 3.13217 D26 0.01905 -0.00009 -0.00053 -0.00074 -0.00126 0.01779 D27 -3.12965 0.00001 -0.00229 0.00093 -0.00135 -3.13100 D28 -0.00883 0.00004 -0.00012 0.00078 0.00066 -0.00817 D29 3.13817 0.00004 -0.00014 0.00049 0.00035 3.13852 D30 -0.90743 0.00001 -0.01246 0.00124 -0.01123 -0.91865 D31 1.24933 -0.00008 -0.00918 -0.00342 -0.01260 1.23674 D32 -2.98692 0.00007 -0.00996 -0.00095 -0.01091 -2.99784 D33 -2.96927 0.00010 -0.01362 0.00416 -0.00946 -2.97873 D34 -0.81251 0.00001 -0.01034 -0.00050 -0.01083 -0.82334 D35 1.23442 0.00016 -0.01112 0.00197 -0.00914 1.22528 D36 1.18907 -0.00028 -0.01207 -0.00083 -0.01290 1.17618 D37 -2.93735 -0.00037 -0.00879 -0.00548 -0.01427 -2.95162 D38 -0.89042 -0.00022 -0.00957 -0.00301 -0.01258 -0.90300 D39 1.29338 -0.00007 -0.00389 -0.00587 -0.00976 1.28362 D40 -0.78774 -0.00001 -0.00366 -0.00526 -0.00892 -0.79666 D41 -2.89133 0.00001 -0.00454 -0.00513 -0.00968 -2.90100 D42 -2.94123 -0.00021 -0.00221 -0.01038 -0.01259 -2.95382 D43 1.26083 -0.00015 -0.00198 -0.00976 -0.01175 1.24908 D44 -0.84276 -0.00013 -0.00286 -0.00964 -0.01251 -0.85526 D45 -0.82973 0.00003 -0.00316 -0.00521 -0.00836 -0.83809 D46 -2.91085 0.00009 -0.00293 -0.00460 -0.00752 -2.91837 D47 1.26875 0.00010 -0.00381 -0.00447 -0.00828 1.26047 D48 -3.02871 -0.00017 -0.01151 -0.00163 -0.01315 -3.04186 D49 0.11525 -0.00014 -0.01279 -0.00151 -0.01430 0.10095 D50 1.19076 0.00027 -0.01304 0.00320 -0.00983 1.18093 D51 -1.94846 0.00029 -0.01431 0.00333 -0.01098 -1.95944 D52 -0.92438 -0.00034 -0.01171 -0.00339 -0.01510 -0.93948 D53 2.21958 -0.00032 -0.01298 -0.00327 -0.01625 2.20333 D54 1.13089 -0.00000 0.00155 -0.00410 -0.00255 1.12835 D55 -0.96873 0.00004 0.00088 -0.00316 -0.00228 -0.97101 D56 -3.06261 0.00001 0.00217 -0.00431 -0.00213 -3.06475 D57 -1.03944 -0.00002 -0.00185 0.00017 -0.00169 -1.04113 D58 -3.13907 0.00002 -0.00253 0.00111 -0.00142 -3.14049 D59 1.05024 -0.00001 -0.00124 -0.00004 -0.00128 1.04896 D60 -3.11039 -0.00002 0.00005 -0.00204 -0.00199 -3.11238 D61 1.07316 0.00002 -0.00062 -0.00110 -0.00172 1.07144 D62 -1.02071 -0.00001 0.00067 -0.00224 -0.00157 -1.02229 D63 1.87915 0.00016 -0.00089 -0.00472 -0.00560 1.87355 D64 -1.26016 0.00024 -0.00499 0.00082 -0.00418 -1.26434 D65 -2.23710 -0.00021 0.00267 -0.01022 -0.00755 -2.24465 D66 0.90677 -0.00013 -0.00144 -0.00468 -0.00612 0.90065 D67 -0.14803 -0.00014 -0.00017 -0.00758 -0.00775 -0.15578 D68 2.99584 -0.00006 -0.00427 -0.00205 -0.00632 2.98952 D69 0.00885 -0.00005 -0.00128 -0.00090 -0.00218 0.00667 D70 3.14108 -0.00000 -0.00114 -0.00030 -0.00143 3.13965 D71 -3.13501 -0.00008 -0.00005 -0.00103 -0.00108 -3.13609 D72 -0.00278 -0.00003 0.00009 -0.00042 -0.00033 -0.00311 D73 3.13951 0.00002 0.00125 0.00087 0.00213 -3.14155 D74 0.00316 0.00002 0.00064 0.00230 0.00295 0.00611 D75 0.00015 0.00004 0.00006 0.00099 0.00105 0.00119 D76 -3.13620 0.00004 -0.00055 0.00242 0.00187 -3.13434 D77 3.13596 0.00004 0.00012 0.00001 0.00013 3.13610 D78 -0.00295 0.00004 -0.00031 0.00037 0.00006 -0.00289 D79 0.00361 -0.00001 -0.00002 -0.00059 -0.00061 0.00300 D80 -3.13530 -0.00001 -0.00045 -0.00024 -0.00068 -3.13598 D81 0.00145 -0.00003 -0.00027 -0.00052 -0.00079 0.00066 D82 -3.14007 -0.00002 0.00010 -0.00022 -0.00012 -3.14019 D83 3.13769 -0.00002 0.00036 -0.00198 -0.00162 3.13608 D84 -0.00382 -0.00002 0.00073 -0.00168 -0.00094 -0.00477 D85 0.00446 -0.00004 -0.00034 0.00029 -0.00005 0.00441 D86 -3.13399 0.00000 -0.00075 0.00100 0.00025 -3.13374 D87 3.13748 -0.00000 0.00091 0.00053 0.00143 3.13891 D88 -0.00096 0.00004 0.00050 0.00124 0.00173 0.00077 D89 -3.01700 -0.00002 -0.00101 -0.00229 -0.00330 -3.02030 D90 0.12529 -0.00004 -0.00145 -0.00312 -0.00456 0.12073 D91 0.13349 -0.00007 -0.00229 -0.00255 -0.00484 0.12866 D92 -3.00740 -0.00008 -0.00273 -0.00337 -0.00610 -3.01350 D93 -3.14155 -0.00001 0.00038 -0.00048 -0.00009 3.14154 D94 -0.00184 0.00003 -0.00021 0.00110 0.00089 -0.00094 D95 -0.00266 -0.00000 0.00081 -0.00083 -0.00002 -0.00268 D96 3.13705 0.00003 0.00022 0.00075 0.00097 3.13802 D97 3.13913 0.00002 -0.00025 0.00102 0.00077 3.13990 D98 -0.00057 -0.00001 0.00035 -0.00057 -0.00023 -0.00080 D99 -0.00254 0.00002 -0.00061 0.00072 0.00011 -0.00243 D100 3.14094 -0.00002 -0.00002 -0.00087 -0.00089 3.14006 D101 -3.13593 -0.00002 -0.00066 -0.00073 -0.00139 -3.13732 D102 0.01436 -0.00001 -0.00132 -0.00008 -0.00141 0.01296 D103 0.00496 -0.00000 -0.00022 0.00010 -0.00013 0.00483 D104 -3.12793 0.00000 -0.00088 0.00074 -0.00014 -3.12808 D105 3.13727 0.00001 0.00078 0.00052 0.00131 3.13858 D106 -0.00172 0.00001 0.00072 0.00011 0.00083 -0.00089 D107 -0.00364 -0.00000 0.00036 -0.00028 0.00007 -0.00356 D108 3.14056 -0.00001 0.00029 -0.00070 -0.00040 3.14015 D109 -0.00303 0.00000 -0.00007 0.00011 0.00004 -0.00299 D110 -3.14001 0.00000 -0.00020 0.00034 0.00014 -3.13986 D111 3.12997 -0.00000 0.00058 -0.00053 0.00006 3.13003 D112 -0.00700 -0.00000 0.00046 -0.00030 0.00016 -0.00684 D113 0.00041 0.00000 -0.00019 0.00026 0.00007 0.00048 D114 -3.13961 -0.00000 -0.00007 -0.00020 -0.00027 -3.13988 D115 3.13936 0.00001 -0.00012 0.00067 0.00055 3.13992 D116 -0.00066 0.00001 0.00000 0.00022 0.00022 -0.00044 D117 -0.00027 -0.00000 0.00024 -0.00014 0.00010 -0.00017 D118 -3.14009 0.00000 0.00011 0.00032 0.00042 -3.13966 D119 3.13672 -0.00000 0.00036 -0.00036 -0.00000 3.13672 D120 -0.00309 0.00000 0.00022 0.00010 0.00032 -0.00277 D121 0.00157 -0.00000 -0.00011 -0.00004 -0.00016 0.00142 D122 3.14138 -0.00001 0.00002 -0.00050 -0.00048 3.14091 D123 -3.14158 0.00000 -0.00023 0.00041 0.00018 -3.14140 D124 -0.00177 -0.00000 -0.00010 -0.00005 -0.00015 -0.00191 Item Value Threshold Converged? Maximum Force 0.000635 0.000002 NO RMS Force 0.000170 0.000001 NO Maximum Displacement 0.086058 0.000006 NO RMS Displacement 0.019532 0.000004 NO Predicted change in Energy=-2.488975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746073 -1.608160 2.599544 2 9 0 -3.547600 -0.933891 1.742652 3 9 0 -6.935750 -0.949632 -1.476784 4 8 0 -0.783953 0.289670 -1.229141 5 7 0 -2.157006 1.990479 0.783150 6 7 0 1.555753 -1.045080 0.239290 7 7 0 -1.939121 2.720652 -0.331432 8 7 0 -3.760417 3.473222 0.759648 9 7 0 8.636176 0.841006 -1.729629 10 6 0 -1.501926 -0.196084 -0.121434 11 6 0 -0.870366 -1.557526 0.278244 12 6 0 -1.360875 0.811963 1.038795 13 6 0 -2.970451 -0.401319 -0.483796 14 6 0 -0.787462 -2.499489 -0.919469 15 6 0 0.486958 -1.378416 0.891305 16 6 0 -3.927759 -0.763621 0.456516 17 6 0 -3.416724 -0.232498 -1.792004 18 6 0 2.651190 -0.948047 1.066145 19 6 0 -5.262172 -0.953961 0.158966 20 6 0 -4.747071 -0.413714 -2.144389 21 6 0 -3.251188 2.441334 1.409102 22 6 0 2.396678 -1.216517 2.383710 23 6 0 -5.646015 -0.771734 -1.157342 24 6 0 3.944940 -0.571507 0.487811 25 6 0 -2.925611 3.597462 -0.297036 26 6 0 5.121981 -0.594334 1.243868 27 6 0 4.010103 -0.179364 -0.853376 28 6 0 6.330411 -0.231126 0.682026 29 6 0 5.213381 0.184830 -1.427197 30 6 0 6.381790 0.161354 -0.659927 31 6 0 7.627712 0.535133 -1.245553 32 1 0 -1.527454 -1.985581 1.035685 33 1 0 -0.314567 1.102268 1.113760 34 1 0 -1.684331 0.391361 1.985741 35 1 0 -0.109925 -2.090699 -1.665021 36 1 0 -1.769365 -2.633204 -1.370202 37 1 0 -0.415417 -3.472726 -0.604700 38 1 0 -1.020491 1.226772 -1.327468 39 1 0 -2.692611 0.042279 -2.544064 40 1 0 -5.969917 -1.230304 0.924975 41 1 0 -5.085683 -0.282316 -3.161064 42 1 0 -3.624852 1.998656 2.317083 43 1 0 3.073390 -1.202899 3.220635 44 1 0 -3.038533 4.350522 -1.058695 45 1 0 5.099079 -0.905598 2.278317 46 1 0 3.101220 -0.163542 -1.435873 47 1 0 7.234522 -0.253222 1.272679 48 1 0 5.254855 0.487966 -2.463271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429958 0.000000 3 F 8.721267 4.673818 0.000000 4 O 4.538895 4.238679 6.280271 0.000000 5 N 4.967631 3.377326 6.048797 2.971084 0.000000 6 N 2.558015 5.321342 8.663697 3.067910 4.826488 7 N 5.877032 4.499412 6.304690 2.837246 1.350155 8 N 7.036626 4.520424 5.886086 4.790576 2.184034 9 N 9.327051 12.792630 15.676581 9.449512 11.141280 10 C 3.801471 2.864255 5.650774 1.406576 2.455292 11 C 2.829112 3.114642 6.343385 2.385751 3.807717 12 C 3.568216 2.885340 6.364793 2.397741 1.445019 13 C 4.977549 2.360891 4.124351 2.411177 2.826223 14 C 3.940767 4.142022 6.365069 2.806300 4.993433 15 C 1.742987 4.147295 7.803095 2.982284 4.283888 16 C 5.210616 1.351909 3.580539 3.719459 3.290489 17 C 6.205402 3.605950 3.605162 2.742436 3.627662 18 C 2.533088 6.235613 9.918463 4.312829 5.642143 19 C 6.517930 2.334143 2.340204 4.850558 4.324510 20 C 7.355693 4.101024 2.350153 4.127800 4.589015 21 C 5.813230 3.404593 5.779531 4.204429 1.338775 22 C 1.710107 5.985422 10.102913 5.043581 5.795055 23 C 7.461407 3.583240 1.340562 4.977086 4.854742 24 C 3.970746 7.605532 11.063093 5.104114 6.624557 25 C 6.997852 5.008029 6.176495 4.049321 2.083254 26 C 4.691937 8.690553 12.365963 6.463536 7.738034 27 C 4.961654 8.026678 10.990616 4.831580 6.739412 28 C 6.062832 9.959614 13.459856 7.384982 8.773939 29 C 6.275851 9.383724 12.202084 6.001519 7.903709 30 C 6.746602 10.274470 13.388742 7.189460 8.850944 31 C 8.169176 11.660832 14.640779 8.415262 10.098236 32 H 2.785143 2.384710 6.052714 3.295300 4.033505 33 H 3.267863 3.872202 7.400086 2.523850 2.071908 34 H 3.206509 2.299381 6.431543 3.340133 2.055925 35 H 4.376309 4.976751 6.923102 2.512063 5.180742 36 H 4.810096 3.967322 5.434823 3.087739 5.115235 37 H 3.884950 4.665439 7.045657 3.831628 5.899650 38 H 5.155484 4.525526 6.304706 0.971483 2.515874 39 H 6.403530 4.478822 4.486335 2.330923 3.892647 40 H 6.931917 2.573728 2.603854 5.817625 4.993180 41 H 8.303724 5.180412 2.589374 4.750197 5.412907 42 H 5.673966 2.989275 5.835055 4.854590 2.123108 43 H 2.442621 6.789279 11.059510 6.075143 6.595153 44 H 7.950588 6.002642 6.592021 4.647871 3.120783 45 H 4.421023 8.663301 12.607134 6.952768 7.954468 46 H 4.890626 7.409674 10.067789 3.916977 6.100230 47 H 6.759912 10.813804 14.451337 8.417231 9.668228 48 H 7.096123 9.858736 12.314654 6.166815 8.229975 6 7 8 9 10 6 N 0.000000 7 N 5.169198 0.000000 8 N 6.996248 2.252540 0.000000 9 N 7.587249 10.831663 12.915129 0.000000 10 C 3.193794 2.956787 4.397828 10.317120 0.000000 11 C 2.479954 4.451601 5.821732 10.007939 1.553105 12 C 3.548878 2.419707 3.594165 10.373333 1.543433 13 C 4.628586 3.291437 4.145150 11.739218 1.526431 14 C 2.991435 5.377916 6.879766 10.030963 2.540275 15 C 1.295593 4.917652 6.449490 8.843352 2.525710 16 C 5.495026 4.088484 4.250968 12.853269 2.557497 17 C 5.432492 3.610772 4.512362 12.100772 2.541373 18 C 1.375895 6.040160 7.794246 6.843765 4.384538 19 C 6.819008 4.978548 4.713390 14.140466 3.846096 20 C 6.768023 4.582101 4.951281 13.448332 3.830231 21 C 6.052291 2.197497 1.321324 12.398471 3.515455 22 C 2.309780 6.455420 7.908290 7.751406 4.745118 23 C 7.341033 5.159453 5.024937 14.384346 4.310215 24 C 2.448315 6.792028 8.706679 5.377725 5.493676 25 C 6.474833 1.320280 1.352375 11.971853 4.055700 26 C 3.732335 7.958006 9.781435 4.821977 6.774865 27 C 2.822626 6.638960 8.736373 4.817626 5.560440 28 C 4.863732 8.838849 10.749559 3.504582 7.873518 29 C 4.203344 7.667423 9.804329 3.498222 6.851676 30 C 5.055166 8.711801 10.763272 2.586203 7.910166 31 C 6.447520 9.855780 11.930745 1.159693 9.227601 32 H 3.320385 4.918039 5.904308 10.905775 2.131168 33 H 2.978909 2.710521 4.197702 9.395154 2.149708 34 H 3.951152 3.295422 3.912966 10.978116 2.195120 35 H 2.737554 5.317284 7.082536 9.224606 2.812453 36 H 4.021072 5.456339 6.766756 10.976093 2.751454 37 H 3.239027 6.383909 7.829219 10.089850 3.485747 38 H 3.775325 2.016841 4.112151 9.672733 1.926348 39 H 5.194036 3.554880 4.881198 11.386074 2.709922 40 H 7.559113 5.782381 5.199267 14.989170 4.703991 41 H 7.500192 5.188977 5.588593 13.841974 4.700010 42 H 6.357690 3.221428 2.149029 12.963365 3.907693 43 H 3.349111 7.289493 8.638489 7.721869 5.754705 44 H 7.204495 2.096210 2.144095 12.209246 4.889912 45 H 4.090506 8.336470 9.998554 5.623639 7.059425 46 H 2.443715 5.911295 8.070218 5.633040 4.787250 47 H 5.826092 9.776135 11.620597 3.489387 8.847166 48 H 4.830882 7.828341 10.028663 3.477959 7.183747 11 12 13 14 15 11 C 0.000000 12 C 2.536438 0.000000 13 C 2.515526 2.526078 0.000000 14 C 1.526002 3.889643 3.059015 0.000000 15 C 1.500084 2.869495 3.846985 2.481904 0.000000 16 C 3.163814 3.067639 1.389924 3.842921 4.478475 17 C 3.539147 3.651142 1.392505 3.579607 4.873603 18 C 3.659728 4.381216 5.856968 4.263093 2.213524 19 C 4.434691 4.371809 2.443470 4.855380 5.811108 20 C 4.712355 4.806378 2.431893 4.639978 6.127083 21 C 4.789366 2.522946 3.426740 5.991988 5.369575 22 C 3.901647 4.476911 6.139480 4.764006 2.429098 23 C 5.048287 5.068880 2.783796 5.162099 6.494488 24 C 4.919688 5.510830 6.985386 5.300300 3.573731 25 C 5.579325 3.462924 4.003390 6.490910 6.149564 26 C 6.145599 6.636802 8.277048 6.575040 4.714077 27 C 5.196044 5.780177 6.993853 5.329539 4.110255 28 C 7.333046 7.769891 9.375187 7.640312 5.958693 29 C 6.554106 7.049486 8.258854 6.593442 5.491654 30 C 7.511889 7.953478 9.370807 7.651511 6.286991 31 C 8.883609 9.278447 10.666689 8.951559 7.695336 32 H 1.090282 2.802501 2.626966 2.152747 2.108874 33 H 2.842798 1.088419 3.444804 4.162968 2.616433 34 H 2.715925 1.085467 2.895006 4.195430 3.007391 35 H 2.153792 4.159440 3.525890 1.087204 2.720002 36 H 2.163944 4.223661 2.685076 1.088657 3.432186 37 H 2.157443 4.685460 3.997044 1.088433 2.727351 38 H 3.217633 2.426341 2.676716 3.755768 3.739300 39 H 3.720937 3.899078 2.125718 3.567841 4.891808 40 H 5.150802 5.042527 3.415941 5.645410 6.458661 41 H 5.587834 5.719305 3.414108 5.330601 6.976922 42 H 4.938672 2.857945 3.746070 6.225702 5.508579 43 H 4.933218 5.336928 7.133958 5.807562 3.485143 44 H 6.433769 4.442454 4.786976 7.211752 7.003736 45 H 6.329263 6.798340 8.544055 6.886050 4.839320 46 H 4.544764 5.194794 6.150461 4.565651 3.704867 47 H 8.269179 8.664304 10.356090 8.614143 6.851360 48 H 7.015574 7.492485 8.506750 6.915042 6.121226 16 17 18 19 20 16 C 0.000000 17 C 2.366240 0.000000 18 C 6.609708 6.745414 0.000000 19 C 1.380371 2.780733 7.965194 0.000000 20 C 2.749257 1.388106 8.082531 2.421289 0.000000 21 C 3.411290 4.174189 6.814953 4.139435 4.797526 22 C 6.627043 7.224993 1.368514 7.979750 8.495959 23 C 2.357331 2.379772 8.591775 1.383188 1.382223 24 C 7.875105 7.714051 1.466302 9.220918 9.083195 25 C 4.537751 4.140617 7.322610 5.136430 4.777024 26 C 9.085503 9.069560 2.502300 10.446865 10.436048 27 C 8.066402 7.486094 2.474284 9.359484 8.854927 28 C 10.274457 10.056215 3.768049 11.626869 11.433834 29 C 9.381278 8.647887 3.750332 10.655983 10.004160 30 C 10.410995 9.871554 4.257637 11.725885 11.242147 31 C 11.752136 11.084558 5.684148 13.051406 12.443611 32 H 2.755011 3.826025 4.305633 3.972530 4.790571 33 H 4.119304 4.455158 3.605798 5.442289 5.706209 34 H 2.950505 4.202588 4.629948 4.236502 5.204469 35 H 4.564856 3.795254 4.048293 5.582540 4.954311 36 H 3.389824 2.941955 5.321358 4.166283 3.793710 37 H 4.560919 4.573469 4.309270 5.515288 5.521905 38 H 3.949237 2.843799 4.892900 4.995693 4.152825 39 H 3.343433 1.079553 6.524612 3.860247 2.142072 40 H 2.146545 3.859585 8.626882 1.078906 3.403406 41 H 3.828750 2.159220 8.841476 3.391880 1.079607 42 H 3.344194 4.680380 7.045326 4.007023 5.194577 43 H 7.539855 8.257712 2.210210 8.883546 9.516612 44 H 5.407499 4.656699 8.059946 5.879185 5.176464 45 H 9.209936 9.462530 2.731908 10.575893 10.805042 46 H 7.303956 6.528030 2.660464 8.550708 7.884177 47 H 11.203711 11.083400 4.640298 12.565778 12.460364 48 H 9.716585 8.727310 4.614974 10.934494 10.047549 21 22 23 24 25 21 C 0.000000 22 C 6.799127 0.000000 23 C 4.758744 8.798966 0.000000 24 C 7.855587 2.531322 9.733090 0.000000 25 C 2.086513 7.660780 5.218295 8.074698 0.000000 26 C 8.908004 3.018878 11.033903 1.399131 9.203763 27 C 8.044452 3.762653 9.679046 1.398859 7.916947 28 C 9.973852 4.397839 12.128904 2.417447 10.064322 29 C 9.207895 4.941721 10.904784 2.418314 8.897556 30 C 10.113034 5.200325 12.074195 2.791527 9.928053 31 C 11.359193 6.603298 13.338198 4.218058 11.029513 32 H 4.765320 4.219886 4.821342 5.678633 5.907736 33 H 3.240997 3.786871 6.090495 4.619171 3.877355 34 H 2.643850 4.404349 5.189095 5.904203 4.126854 35 H 6.313246 4.841433 5.713641 4.835758 6.492660 36 H 5.972542 5.784010 4.305670 6.352645 6.427269 37 H 6.860984 4.682835 5.912693 5.350081 7.508881 38 H 3.733629 5.605315 5.041671 5.584313 3.211143 39 H 4.657788 7.195025 3.362768 7.322983 4.212214 40 H 4.594213 8.492821 2.156675 9.946332 5.836817 41 H 5.627615 9.359646 2.137382 9.744233 5.284056 42 H 1.077042 6.826464 4.881782 8.200837 3.143045 43 H 7.520796 1.076368 9.766300 2.937105 8.450176 44 H 3.127338 8.507855 5.748583 8.682566 1.077022 45 H 9.037944 2.722269 11.281787 2.156285 9.555398 46 H 7.431847 4.024220 8.772776 2.139826 7.194775 47 H 10.827251 5.056389 13.118007 3.396862 10.978163 48 H 9.547968 5.879427 11.050849 3.398123 9.015629 26 27 28 29 30 26 C 0.000000 27 C 2.409753 0.000000 28 C 1.381265 2.782798 0.000000 29 C 2.783890 1.381950 2.422725 0.000000 30 C 2.404708 2.403832 1.399113 1.398011 0.000000 31 C 3.708316 3.708288 2.446569 2.446365 1.426531 32 H 6.796609 6.123358 8.059109 7.497689 8.369025 33 H 5.696617 4.920872 6.791176 6.152753 6.990886 34 H 6.917214 6.388498 8.143909 7.698652 8.492042 35 H 6.170379 4.613741 7.102434 5.794151 6.944373 36 H 7.647287 6.300056 8.694136 7.530160 8.646119 37 H 6.508849 5.522074 7.594065 6.762957 7.707892 38 H 6.903489 5.244889 7.758820 6.321135 7.508295 39 H 8.707557 6.916208 9.586309 7.985764 9.268706 40 H 11.114691 10.191556 12.343235 11.515272 12.530495 41 H 11.121923 9.384527 12.045711 10.454436 11.745444 42 H 9.185993 8.549159 10.332115 9.768519 10.600526 43 H 2.911131 4.303792 4.242295 5.301670 5.278775 44 H 9.815671 8.381247 10.573491 9.251101 10.317492 45 H 1.080506 3.394229 2.125850 3.864316 3.378908 46 H 3.383795 1.079639 3.862348 2.140715 3.386707 47 H 2.140098 3.862958 1.080174 3.400916 2.152671 48 H 3.864183 2.141611 3.401000 1.080306 2.151443 31 32 33 34 35 31 C 0.000000 32 H 9.766018 0.000000 33 H 8.304686 3.318433 0.000000 34 H 9.857793 2.564580 1.772567 0.000000 35 H 8.181807 3.051926 4.237751 4.686943 0.000000 36 H 9.917609 2.503244 4.715957 4.518581 1.770585 37 H 9.009192 2.477719 4.888133 4.822002 1.768504 38 H 8.676202 4.020040 2.544292 3.480798 3.456687 39 H 10.413362 4.276027 4.489804 4.653775 3.463030 40 H 13.882488 4.507569 6.120418 4.703325 6.464353 41 H 12.882849 5.759757 6.553986 6.205855 5.501505 42 H 11.893464 4.681367 3.634485 2.541418 6.703333 43 H 6.611312 5.153093 4.607708 5.167450 5.898416 44 H 11.329647 6.842221 4.763476 5.174690 7.101669 45 H 4.570269 6.827989 5.890270 6.912478 6.639887 46 H 4.584048 5.554552 4.446404 5.909049 3.752052 47 H 2.667882 8.934733 7.671464 8.970501 8.120795 48 H 2.667491 8.022521 6.647630 8.243504 6.005629 36 37 38 39 40 36 H 0.000000 37 H 1.767475 0.000000 38 H 3.932183 4.793099 0.000000 39 H 3.064073 4.615410 2.383089 0.000000 40 H 4.988046 6.182301 5.967206 4.939072 0.000000 41 H 4.442052 6.206859 4.707994 2.492557 4.286755 42 H 6.204275 6.983789 4.545465 5.322333 4.226520 43 H 6.824503 5.653059 6.583951 8.247969 9.330177 44 H 7.104946 8.263781 3.728612 4.570224 6.608599 45 H 7.966921 6.731388 7.416052 9.212180 11.156148 46 H 5.461332 4.899825 4.351233 5.902451 9.433828 47 H 9.680864 8.509484 8.780455 10.639681 13.245105 48 H 7.763773 7.161937 6.419957 7.960363 11.850240 41 42 43 44 45 41 H 0.000000 42 H 6.111215 0.000000 43 H 10.399232 7.478824 0.000000 44 H 5.483974 4.155829 9.301009 0.000000 45 H 11.563075 9.194736 2.253833 10.246130 0.000000 46 H 8.367543 7.999989 4.771174 7.629916 4.282206 47 H 13.093753 11.139468 4.691635 11.496322 2.448882 48 H 10.392640 10.197214 6.318592 9.255942 4.944587 46 47 48 46 H 0.000000 47 H 4.942517 0.000000 48 H 2.473490 4.292524 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890633 0.0624774 0.0603782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.4579139084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.4180964089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78529.chk" B after Tr= 0.001019 -0.002690 -0.002859 Rot= 1.000000 0.000235 -0.000023 -0.000083 Ang= 0.03 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= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3655 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3655 237. Error on total polarization charges = 0.01024 SCF Done: E(RPW6B95D3) = -1797.55864320 A.U. after 10 cycles NFock= 10 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 -0.000217141 0.000014670 0.000018420 2 9 -0.000037287 0.000036771 0.000160262 3 9 0.000299523 0.000041011 0.000093938 4 8 -0.000186600 -0.000281758 0.000104207 5 7 0.000039802 -0.000352566 0.000164125 6 7 -0.000047582 -0.000215005 0.000384016 7 7 -0.000324569 0.000264455 0.000174122 8 7 0.000570906 -0.000399801 -0.000173574 9 7 -0.000159870 -0.000165061 0.000415053 10 6 0.000262298 -0.000093889 -0.000227055 11 6 0.000051262 0.000096911 -0.000017089 12 6 -0.000084885 0.000152909 -0.000069457 13 6 -0.000039172 0.000037541 -0.000175752 14 6 0.000015586 0.000033763 -0.000172012 15 6 0.000203949 0.000026193 -0.000221416 16 6 -0.000030980 0.000066822 0.000022999 17 6 0.000096707 0.000045950 0.000211893 18 6 -0.000118453 0.000168885 -0.000102852 19 6 0.000105699 0.000008112 -0.000031890 20 6 -0.000002869 -0.000058248 0.000124624 21 6 -0.000057726 0.000208687 0.000028079 22 6 0.000157537 -0.000071489 0.000041357 23 6 -0.000403382 -0.000023796 -0.000230013 24 6 0.000153319 -0.000035664 -0.000047799 25 6 -0.000335524 0.000343409 -0.000152642 26 6 -0.000044038 0.000117929 -0.000237050 27 6 -0.000044708 -0.000050244 0.000052119 28 6 -0.000375446 -0.000038655 -0.000136313 29 6 0.000103373 -0.000080296 0.000354565 30 6 0.000211677 -0.000063219 0.000285420 31 6 0.000181529 0.000313041 -0.000795402 32 1 0.000113308 -0.000206662 0.000042910 33 1 0.000046995 -0.000026412 0.000017058 34 1 -0.000115793 -0.000090490 -0.000013090 35 1 -0.000041634 0.000039062 0.000140725 36 1 -0.000079911 0.000005138 -0.000019597 37 1 0.000015969 -0.000027912 -0.000008561 38 1 0.000139421 0.000225444 -0.000105794 39 1 0.000101394 -0.000016794 0.000020795 40 1 -0.000008208 0.000001940 -0.000047211 41 1 -0.000045706 0.000009654 0.000040593 42 1 -0.000069397 -0.000007845 0.000080732 43 1 0.000006496 0.000012737 -0.000056948 44 1 -0.000008406 0.000039192 -0.000013475 45 1 -0.000033899 -0.000026716 0.000096101 46 1 -0.000114246 -0.000033064 0.000058271 47 1 0.000074640 0.000033044 -0.000065371 48 1 0.000076039 0.000022313 -0.000012020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795402 RMS 0.000170871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687554 RMS 0.000123139 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= -1.62D-05 DEPred=-2.49D-05 R= 6.51D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 8.4853D-01 1.9252D-01 Trust test= 6.51D-01 RLast= 6.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00291 0.00391 0.00440 0.00682 Eigenvalues --- 0.01011 0.01186 0.01323 0.01453 0.01655 Eigenvalues --- 0.01720 0.01734 0.01781 0.01837 0.02024 Eigenvalues --- 0.02104 0.02120 0.02162 0.02183 0.02191 Eigenvalues --- 0.02221 0.02224 0.02227 0.02230 0.02256 Eigenvalues --- 0.02261 0.02269 0.02285 0.02286 0.02313 Eigenvalues --- 0.02314 0.02324 0.02336 0.02415 0.02525 Eigenvalues --- 0.02562 0.02592 0.02824 0.03951 0.04453 Eigenvalues --- 0.04802 0.05452 0.05675 0.05728 0.05778 Eigenvalues --- 0.05890 0.06463 0.07600 0.09168 0.12632 Eigenvalues --- 0.14172 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16097 0.16130 0.16774 Eigenvalues --- 0.16899 0.17490 0.18572 0.21984 0.22148 Eigenvalues --- 0.22380 0.22963 0.23315 0.23615 0.23788 Eigenvalues --- 0.24048 0.24264 0.24620 0.24811 0.24955 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25410 Eigenvalues --- 0.26482 0.27080 0.28836 0.29643 0.29932 Eigenvalues --- 0.30142 0.31417 0.32714 0.33756 0.34546 Eigenvalues --- 0.34944 0.34972 0.35012 0.35297 0.35459 Eigenvalues --- 0.35861 0.35925 0.35939 0.35987 0.36038 Eigenvalues --- 0.36073 0.36146 0.36194 0.36355 0.36471 Eigenvalues --- 0.36528 0.38713 0.41405 0.42128 0.42889 Eigenvalues --- 0.43524 0.43710 0.44953 0.46094 0.46365 Eigenvalues --- 0.47210 0.47346 0.47976 0.48029 0.48326 Eigenvalues --- 0.48407 0.48808 0.48871 0.49636 0.52663 Eigenvalues --- 0.53061 0.53760 0.55376 0.57226 0.59698 Eigenvalues --- 0.61770 0.66010 1.28827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.12517915D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81530 0.56265 -0.13956 -0.23839 Iteration 1 RMS(Cart)= 0.01546892 RMS(Int)= 0.00002987 Iteration 2 RMS(Cart)= 0.00007072 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29377 0.00002 -0.00117 0.00029 -0.00088 3.29289 R2 3.23163 0.00022 -0.00126 0.00109 -0.00018 3.23146 R3 2.55474 0.00014 -0.00115 0.00075 -0.00040 2.55434 R4 2.53329 -0.00032 0.00163 -0.00112 0.00051 2.53381 R5 2.65804 -0.00004 0.00163 -0.00155 0.00008 2.65812 R6 1.83584 0.00019 -0.00003 0.00023 0.00020 1.83604 R7 2.55142 0.00029 0.00048 -0.00056 -0.00008 2.55135 R8 2.73069 0.00018 0.00071 0.00018 0.00089 2.73158 R9 2.52992 0.00001 -0.00117 0.00091 -0.00026 2.52966 R10 2.44832 -0.00032 0.00130 -0.00099 0.00031 2.44863 R11 2.60006 -0.00020 0.00083 -0.00112 -0.00029 2.59977 R12 2.49497 0.00003 -0.00033 0.00043 0.00009 2.49506 R13 2.49694 -0.00015 0.00177 -0.00160 0.00018 2.49712 R14 2.55562 -0.00032 0.00079 -0.00113 -0.00033 2.55528 R15 2.19150 -0.00036 0.00043 -0.00048 -0.00006 2.19144 R16 2.93494 0.00017 -0.00027 -0.00054 -0.00081 2.93413 R17 2.91667 0.00007 -0.00018 0.00044 0.00026 2.91693 R18 2.88454 -0.00010 0.00010 -0.00042 -0.00032 2.88421 R19 2.88373 -0.00000 0.00030 -0.00064 -0.00035 2.88338 R20 2.83475 0.00002 0.00035 -0.00048 -0.00013 2.83462 R21 2.06033 0.00004 -0.00069 0.00049 -0.00020 2.06013 R22 2.05681 0.00004 -0.00020 0.00019 -0.00001 2.05681 R23 2.05123 0.00006 -0.00008 0.00030 0.00021 2.05145 R24 2.62658 0.00010 0.00009 0.00039 0.00048 2.62706 R25 2.63145 -0.00028 0.00048 -0.00107 -0.00059 2.63086 R26 2.05452 -0.00011 0.00020 -0.00026 -0.00006 2.05446 R27 2.05726 0.00008 -0.00022 0.00037 0.00015 2.05742 R28 2.05684 0.00003 -0.00012 0.00019 0.00007 2.05691 R29 2.60852 0.00001 0.00012 0.00004 0.00016 2.60869 R30 2.62314 0.00005 0.00022 0.00005 0.00027 2.62341 R31 2.04006 0.00005 -0.00021 0.00028 0.00007 2.04013 R32 2.58612 0.00001 0.00000 0.00020 0.00021 2.58632 R33 2.77091 0.00003 0.00002 -0.00015 -0.00013 2.77078 R34 2.61385 0.00001 -0.00004 -0.00021 -0.00025 2.61360 R35 2.03884 -0.00003 0.00010 -0.00018 -0.00008 2.03876 R36 2.61202 -0.00011 0.00003 -0.00035 -0.00032 2.61170 R37 2.04016 -0.00002 0.00006 -0.00018 -0.00012 2.04004 R38 2.03531 0.00009 -0.00008 0.00011 0.00002 2.03534 R39 2.03404 -0.00004 0.00018 -0.00031 -0.00012 2.03392 R40 2.64397 -0.00018 0.00075 -0.00078 -0.00003 2.64395 R41 2.64346 -0.00021 0.00078 -0.00137 -0.00059 2.64287 R42 2.03528 0.00004 0.00013 -0.00015 -0.00002 2.03525 R43 2.61021 -0.00001 -0.00008 0.00021 0.00013 2.61034 R44 2.04186 0.00010 -0.00042 0.00045 0.00003 2.04190 R45 2.61151 0.00008 -0.00025 0.00058 0.00032 2.61183 R46 2.04022 0.00006 -0.00032 0.00048 0.00015 2.04038 R47 2.64394 -0.00015 0.00070 -0.00104 -0.00035 2.64359 R48 2.04123 0.00003 -0.00011 0.00006 -0.00004 2.04119 R49 2.64186 -0.00018 0.00048 -0.00063 -0.00015 2.64171 R50 2.04148 0.00002 -0.00007 -0.00003 -0.00010 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3.14025 D116 -0.00044 0.00000 0.00000 0.00014 0.00014 -0.00030 D117 -0.00017 -0.00000 0.00024 -0.00017 0.00007 -0.00010 D118 -3.13966 -0.00000 0.00019 0.00002 0.00021 -3.13945 D119 3.13672 0.00000 0.00027 -0.00017 0.00010 3.13682 D120 -0.00277 0.00000 0.00023 0.00001 0.00024 -0.00253 D121 0.00142 -0.00000 -0.00011 -0.00000 -0.00012 0.00130 D122 3.14091 0.00000 -0.00007 -0.00019 -0.00026 3.14064 D123 -3.14140 -0.00000 -0.00016 0.00024 0.00007 -3.14133 D124 -0.00191 0.00000 -0.00012 0.00005 -0.00007 -0.00198 Item Value Threshold Converged? Maximum Force 0.000688 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.084054 0.000006 NO RMS Displacement 0.015454 0.000004 NO Predicted change in Energy=-1.388975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749973 -1.591110 2.603100 2 9 0 -3.553865 -0.934258 1.738227 3 9 0 -6.928050 -0.944345 -1.495593 4 8 0 -0.778039 0.296846 -1.219519 5 7 0 -2.174004 1.988743 0.792453 6 7 0 1.560379 -1.042703 0.239702 7 7 0 -1.966487 2.720611 -0.322946 8 7 0 -3.790415 3.458017 0.774611 9 7 0 8.650363 0.810324 -1.733661 10 6 0 -1.500416 -0.191579 -0.115803 11 6 0 -0.866528 -1.551832 0.282567 12 6 0 -1.367702 0.816104 1.045908 13 6 0 -2.966813 -0.398324 -0.485137 14 6 0 -0.783580 -2.491818 -0.916461 15 6 0 0.491293 -1.371334 0.893956 16 6 0 -3.928120 -0.762329 0.450804 17 6 0 -3.407541 -0.226570 -1.794512 18 6 0 2.655769 -0.942122 1.065939 19 6 0 -5.261287 -0.952252 0.147062 20 6 0 -4.736576 -0.406874 -2.152825 21 6 0 -3.269195 2.431002 1.422464 22 6 0 2.400961 -1.202671 2.385150 23 6 0 -5.639409 -0.767000 -1.170340 24 6 0 3.950154 -0.571844 0.485160 25 6 0 -2.960663 3.588623 -0.285055 26 6 0 5.126682 -0.587408 1.242174 27 6 0 4.016840 -0.193986 -0.859720 28 6 0 6.335926 -0.231209 0.677435 29 6 0 5.221020 0.163161 -1.436483 30 6 0 6.388914 0.146892 -0.668387 31 6 0 7.635591 0.513212 -1.257447 32 1 0 -1.521583 -1.982522 1.040126 33 1 0 -0.323842 1.114722 1.122261 34 1 0 -1.688858 0.391563 1.992009 35 1 0 -0.108928 -2.080284 -1.663072 36 1 0 -1.766270 -2.627379 -1.365119 37 1 0 -0.408207 -3.464532 -0.603914 38 1 0 -1.015510 1.233837 -1.317713 39 1 0 -2.680528 0.048838 -2.543590 40 1 0 -5.972239 -1.230283 0.909425 41 1 0 -5.070779 -0.273284 -3.170607 42 1 0 -3.635592 1.986708 2.332630 43 1 0 3.077445 -1.185010 3.222099 44 1 0 -3.083013 4.340343 -1.046564 45 1 0 5.102798 -0.887438 2.279933 46 1 0 3.108435 -0.183821 -1.443237 47 1 0 7.239563 -0.247729 1.268954 48 1 0 5.263533 0.455119 -2.475664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438748 0.000000 3 F 8.727521 4.673631 0.000000 4 O 4.528974 4.238996 6.280080 0.000000 5 N 4.964215 3.367854 6.036482 2.976452 0.000000 6 N 2.557960 5.330369 8.664546 3.064623 4.841572 7 N 5.876379 4.486232 6.278863 2.844449 1.350115 8 N 7.032224 4.502953 5.863392 4.800413 2.184460 9 N 9.326872 12.807839 15.678727 9.456361 11.177515 10 C 3.796758 2.864551 5.650636 1.406619 2.456106 11 C 2.828337 3.118032 6.346097 2.383633 3.808563 12 C 3.564278 2.884854 6.362065 2.397809 1.445491 13 C 4.977394 2.361187 4.124386 2.411081 2.821147 14 C 3.943396 4.140995 6.362749 2.805088 4.992904 15 C 1.742524 4.155374 7.806338 2.976710 4.290015 16 C 5.215727 1.351697 3.580667 3.719521 3.280555 17 C 6.203699 3.605895 3.605348 2.742055 3.622377 18 C 2.533003 6.245926 9.920234 4.306901 5.656101 19 C 6.524991 2.333970 2.340188 4.850495 4.312458 20 C 7.356865 4.100881 2.350188 4.127505 4.580438 21 C 5.807322 3.392007 5.770203 4.211953 1.338637 22 C 1.710014 5.995874 10.107292 5.034702 5.801044 23 C 7.466071 3.582909 1.340834 4.976656 4.843109 24 C 3.970608 7.616549 11.063339 5.100624 6.645024 25 C 6.995705 4.990192 6.144376 4.058678 2.083140 26 C 4.692027 8.701625 12.366865 6.458140 7.754923 27 C 4.961400 8.038216 10.988995 4.833347 6.769087 28 C 6.063035 9.971336 13.459706 7.381448 8.795473 29 C 6.275823 9.395835 12.199589 6.004469 7.936453 30 C 6.746920 10.286862 13.387180 7.189676 8.879754 31 C 8.169683 11.673609 14.638334 8.416497 10.129533 32 H 2.784970 2.390894 6.061153 3.294597 4.032114 33 H 3.266112 3.874375 7.396518 2.521735 2.072628 34 H 3.201924 2.302273 6.434063 3.339532 2.055550 35 H 4.379181 4.974917 6.915116 2.509023 5.181807 36 H 4.811662 3.961429 5.430801 3.090128 5.111746 37 H 3.890505 4.667234 7.046615 3.829322 5.899668 38 H 5.144903 4.525776 6.303511 0.971590 2.522854 39 H 6.398920 4.479191 4.486218 2.331124 3.892169 40 H 6.941676 2.573534 2.603737 5.817580 4.980201 41 H 8.303824 5.180209 2.589488 4.749674 5.404990 42 H 5.666314 2.981952 5.838377 4.861995 2.123296 43 H 2.442377 6.799929 11.064560 6.065362 6.599516 44 H 7.949463 5.983158 6.550867 4.657540 3.120625 45 H 4.421162 8.673722 12.609486 6.944993 7.964726 46 H 4.890363 7.420991 10.065395 3.922470 6.133719 47 H 6.760132 10.825415 14.451617 8.412550 9.687317 48 H 7.095993 9.870854 12.310717 6.172807 8.267379 6 7 8 9 10 6 N 0.000000 7 N 5.188245 0.000000 8 N 7.012390 2.252801 0.000000 9 N 7.589186 10.879191 12.964361 0.000000 10 C 3.196759 2.956515 4.399600 10.327613 0.000000 11 C 2.480107 4.453126 5.821496 10.010803 1.552676 12 C 3.560730 2.420630 3.594835 10.396522 1.543571 13 C 4.629912 3.279438 4.139644 11.746422 1.526261 14 C 2.988443 5.377820 6.877595 10.028521 2.538898 15 C 1.295759 4.926007 6.455223 8.845022 2.525538 16 C 5.499708 4.071555 4.234989 12.863255 2.557448 17 C 5.429948 3.595556 4.508122 12.102558 2.540947 18 C 1.375741 6.058867 7.810210 6.844266 4.385625 19 C 6.822894 4.956464 4.691242 14.148420 3.846019 20 C 6.766100 4.561032 4.939887 13.448696 3.829953 21 C 6.065504 2.197130 1.321417 12.436381 3.517495 22 C 2.309787 6.465332 7.915111 7.750598 4.743186 23 C 7.341743 5.135355 5.005235 14.387594 4.309805 24 C 2.448057 6.819086 8.731550 5.378245 5.496769 25 C 6.493410 1.320329 1.352198 12.026360 4.055971 26 C 3.732394 7.981581 9.802995 4.819291 6.776372 27 C 2.821923 6.677065 8.772765 4.820990 5.567184 28 C 4.863742 8.868149 10.777876 3.500684 7.876488 29 C 4.202855 7.709784 9.846369 3.502503 6.859136 30 C 5.055147 8.749633 10.801135 2.586330 7.915898 31 C 6.447521 9.896757 11.973084 1.159663 9.233998 32 H 3.320004 4.916845 5.900640 10.906987 2.131688 33 H 2.997280 2.713998 4.198692 9.422596 2.150245 34 H 3.960460 3.295537 3.911744 10.997975 2.195094 35 H 2.735637 5.319309 7.082967 9.224195 2.810246 36 H 4.019109 5.452267 6.760744 10.975421 2.750380 37 H 3.232997 6.384604 7.826962 10.080100 3.484737 38 H 3.774041 2.025935 4.126123 9.684084 1.926534 39 H 5.188783 3.546757 4.885162 11.385295 2.710095 40 H 7.564658 5.759718 5.172880 14.999015 4.703955 41 H 7.496296 5.168095 5.579129 13.838668 4.699573 42 H 6.368343 3.221274 2.148520 12.994740 3.911359 43 H 3.349094 7.298114 8.643807 7.719995 5.751983 44 H 7.224455 2.096136 2.143735 12.272132 4.889708 45 H 4.090890 8.352711 10.011903 5.619301 7.058768 46 H 2.442630 5.953621 8.110238 5.637875 4.796212 47 H 5.826188 9.802884 11.646344 3.482173 8.849177 48 H 4.830118 7.876537 10.077483 3.485305 7.192926 11 12 13 14 15 11 C 0.000000 12 C 2.537910 0.000000 13 C 2.516178 2.525092 0.000000 14 C 1.525819 3.890301 3.055366 0.000000 15 C 1.500018 2.874689 3.848005 2.481612 0.000000 16 C 3.166222 3.066160 1.390178 3.840400 4.483133 17 C 3.539396 3.649123 1.392193 3.575960 4.872294 18 C 3.659508 4.390909 5.857900 4.261525 2.213314 19 C 4.437540 4.369783 2.443587 4.852958 5.815983 20 C 4.713739 4.803840 2.431731 4.636999 6.127289 21 C 4.789064 2.522967 3.425706 5.990242 5.373858 22 C 3.901186 4.480161 6.139912 4.764855 2.428773 23 C 5.050475 5.066108 2.783558 5.159315 6.497080 24 C 4.919537 5.524530 6.986846 5.297082 3.573516 25 C 5.579595 3.463502 3.991969 6.489232 6.156886 26 C 6.145692 6.647210 8.277924 6.574016 4.714088 27 C 5.195754 5.800431 6.996677 5.322339 4.109868 28 C 7.333166 7.783221 9.376592 7.637947 5.958734 29 C 6.553974 7.071058 8.262018 6.585936 5.491442 30 C 7.512084 7.971935 9.373392 7.646502 6.287118 31 C 8.883810 9.298197 10.669505 8.945888 7.695521 32 H 1.090176 2.802859 2.631502 2.152269 2.108693 33 H 2.847825 1.088414 3.443593 4.168318 2.626222 34 H 2.715733 1.085580 2.897128 4.194355 3.011077 35 H 2.153771 4.160787 3.519095 1.087172 2.720527 36 H 2.163610 4.222497 2.680366 1.088738 3.431859 37 H 2.157389 4.686831 3.995273 1.088468 2.726571 38 H 3.216061 2.425952 2.676699 3.754371 3.734816 39 H 3.720203 3.898295 2.125827 3.563831 4.888155 40 H 5.154088 5.040643 3.416071 5.643359 6.465089 41 H 5.588812 5.716514 3.413803 5.327582 6.975889 42 H 4.938799 2.858197 3.751727 6.224770 5.511570 43 H 4.932578 5.338502 7.134111 5.808868 3.484702 44 H 6.434060 4.443083 4.773224 7.209905 7.011743 45 H 6.329592 6.803840 8.544207 6.887700 4.839531 46 H 4.544248 5.218381 6.154073 4.555450 3.704334 47 H 8.269362 8.675627 10.357105 8.612944 6.851442 48 H 7.015223 7.516985 8.510533 6.905298 6.120829 16 17 18 19 20 16 C 0.000000 17 C 2.366322 0.000000 18 C 6.615006 6.742250 0.000000 19 C 1.380458 2.780772 7.970208 0.000000 20 C 2.749333 1.388248 8.080452 2.421206 0.000000 21 C 3.402303 4.175016 6.827172 4.128133 4.794730 22 C 6.632711 7.222260 1.368623 7.986350 8.495348 23 C 2.357253 2.379682 8.593114 1.383056 1.382055 24 C 7.880651 7.710499 1.466234 9.225490 9.079948 25 C 4.517548 4.127210 7.341468 5.108732 4.754622 26 C 9.091001 9.065574 2.502457 10.451903 10.432760 27 C 8.072352 7.483071 2.473941 9.363345 8.850974 28 C 10.280277 10.052149 3.768274 11.631705 11.429853 29 C 9.387499 8.644776 3.750237 10.659761 9.999590 30 C 10.417315 9.868037 4.257958 11.730313 11.237737 31 C 11.758594 11.080907 5.684606 13.055638 12.438601 32 H 2.761809 3.830845 4.305040 3.980503 4.797268 33 H 4.118858 4.451497 3.621031 5.440749 5.702075 34 H 2.953147 4.204011 4.638114 4.239330 5.206318 35 H 4.559792 3.786077 4.048020 5.576364 4.945228 36 H 3.383724 2.939734 5.320204 4.160275 3.791285 37 H 4.561153 4.571425 4.305683 5.516149 5.521157 38 H 3.949129 2.842875 4.888240 4.995114 4.151587 39 H 3.343781 1.079591 6.518188 3.860324 2.141893 40 H 2.146564 3.859583 8.634237 1.078865 3.403269 41 H 3.828766 2.159208 8.837149 3.391787 1.079545 42 H 3.344255 4.688700 7.054344 4.007128 5.201990 43 H 7.545639 8.254698 2.210391 8.890696 9.515999 44 H 5.384568 4.639121 8.080886 5.846467 5.147247 45 H 9.215141 9.458526 2.732164 10.581474 10.802480 46 H 7.309936 6.525578 2.660056 8.554051 7.880195 47 H 11.209429 11.079084 4.640534 12.570848 12.456396 48 H 9.722802 8.724460 4.614724 10.937606 10.042383 21 22 23 24 25 21 C 0.000000 22 C 6.803014 0.000000 23 C 4.750554 8.802208 0.000000 24 C 7.874936 2.531383 9.733370 0.000000 25 C 2.085881 7.670300 5.189495 8.103216 0.000000 26 C 8.923791 3.019023 11.034546 1.399118 9.229129 27 C 8.073737 3.762671 9.678223 1.398544 7.957633 28 C 9.995038 4.398180 12.128892 2.417626 10.096736 29 C 9.241235 4.941974 10.903438 2.418273 8.944245 30 C 10.142380 5.200882 12.073430 2.791917 9.970308 31 C 11.391848 6.604099 13.336872 4.218587 11.076295 32 H 4.762302 4.219432 4.829094 5.677843 5.904635 33 H 3.240033 3.793382 6.087048 4.638690 3.879890 34 H 2.642188 4.407126 5.191299 5.915843 4.125979 35 H 6.313439 4.843331 5.705587 4.833885 6.493676 36 H 5.967966 5.784473 4.301181 6.350296 6.421199 37 H 6.859210 4.684223 5.912951 5.343130 7.507576 38 H 3.744444 5.596431 5.040388 5.582890 3.224131 39 H 4.663776 7.188900 3.362497 7.316045 4.208270 40 H 4.579810 8.502294 2.156578 9.953262 5.806740 41 H 5.626292 9.357194 2.137326 9.738121 5.262445 42 H 1.077054 6.827508 4.885590 8.216013 3.142281 43 H 7.522903 1.076302 9.769944 2.937418 8.458514 44 H 3.126715 8.519133 5.712743 8.714424 1.077009 45 H 9.046411 2.722199 11.283346 2.156246 9.572549 46 H 7.464831 4.024317 8.771508 2.139573 7.239245 47 H 10.845881 5.056666 13.118221 3.396998 11.008049 48 H 9.586812 5.879635 11.048602 3.397956 9.069456 26 27 28 29 30 26 C 0.000000 27 C 2.409250 0.000000 28 C 1.381332 2.782515 0.000000 29 C 2.783425 1.382121 2.422229 0.000000 30 C 2.404717 2.404067 1.398929 1.397931 0.000000 31 C 3.708650 3.708594 2.446846 2.446374 1.426670 32 H 6.796072 6.122288 8.058480 7.496682 8.368355 33 H 5.711379 4.947978 6.808959 6.180464 7.014571 34 H 6.926198 6.405483 8.155557 7.717068 8.508111 35 H 6.170960 4.607110 7.101634 5.787291 6.940581 36 H 7.646715 6.294537 8.692482 7.524256 8.642282 37 H 6.505450 5.508444 7.588120 6.748446 7.697232 38 H 6.899020 5.250999 7.756971 6.328883 7.511895 39 H 8.699963 6.910075 9.578616 7.979550 9.261791 40 H 11.122502 10.197327 12.350826 11.521025 12.537312 41 H 11.115733 9.377169 12.038360 10.445994 11.737214 42 H 9.197424 8.573578 10.348430 9.796484 10.624581 43 H 2.911461 4.304164 4.242965 5.302345 5.279741 44 H 9.844803 8.426325 10.610734 9.303647 10.365589 45 H 1.080524 3.393759 2.125852 3.863869 3.378835 46 H 3.383436 1.079721 3.862149 2.140901 3.386931 47 H 2.140178 3.862652 1.080151 3.400402 2.152352 48 H 3.863665 2.141695 3.400457 1.080252 2.151217 31 32 33 34 35 31 C 0.000000 32 H 9.765314 0.000000 33 H 8.329310 3.321784 0.000000 34 H 9.875176 2.563268 1.772762 0.000000 35 H 8.177306 3.051627 4.244094 4.686771 0.000000 36 H 9.913117 2.502182 4.719214 4.515564 1.770556 37 H 8.997346 2.477665 4.894524 4.821654 1.768481 38 H 8.681272 4.020009 2.538910 3.480960 3.453196 39 H 10.406350 4.279322 4.486484 4.655377 3.452767 40 H 13.889137 4.515671 6.119537 4.706350 6.458998 41 H 12.873639 5.766155 6.548945 6.207416 5.491618 42 H 11.920545 4.679144 3.632222 2.539741 6.703985 43 H 6.612638 5.152484 4.611599 5.168786 5.900795 44 H 11.383315 6.838929 4.766703 5.173921 7.102796 45 H 4.570549 6.827792 5.898921 6.917031 6.643212 46 H 4.584268 5.553331 4.477558 5.928406 3.741166 47 H 2.668065 8.934178 7.686539 8.980434 8.121290 48 H 2.667224 8.021264 6.678242 8.264375 5.995992 36 37 38 39 40 36 H 0.000000 37 H 1.767652 0.000000 38 H 3.933812 4.790928 0.000000 39 H 3.063789 4.611893 2.383124 0.000000 40 H 4.981526 6.183891 5.966673 4.939111 0.000000 41 H 4.440870 6.205767 4.706361 2.492029 4.286623 42 H 6.201412 6.982501 4.555946 5.333386 4.223087 43 H 6.825289 5.655472 6.573659 8.241347 9.340626 44 H 7.098200 8.262360 3.741452 4.562904 6.573081 45 H 7.968556 6.732693 7.407871 9.204518 11.164778 46 H 5.453423 4.882038 4.362618 5.897203 9.438683 47 H 9.680191 8.505518 8.776794 10.631634 13.253164 48 H 7.755852 7.143931 6.432235 7.954734 11.855041 41 42 43 44 45 41 H 0.000000 42 H 6.119881 0.000000 43 H 10.396705 7.477688 0.000000 44 H 5.454203 4.154984 9.311404 0.000000 45 H 11.557994 9.199073 2.253503 10.266585 0.000000 46 H 8.360104 8.028092 4.771656 7.678504 4.281887 47 H 13.086438 11.153165 4.692173 11.531157 2.448892 48 H 10.383233 10.230341 6.319296 9.316766 4.944088 46 47 48 46 H 0.000000 47 H 4.942295 0.000000 48 H 2.473580 4.291952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898471 0.0623026 0.0603348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.4058271116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.3659970213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000222 -0.000019 -0.000702 Rot= 1.000000 0.000084 0.000038 0.000112 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2698 1948. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3326 2789. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55864960 A.U. after 9 cycles NFock= 9 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 -0.000160850 -0.000027252 0.000163444 2 9 0.000124595 -0.000006492 0.000245848 3 9 0.000459642 0.000069688 0.000131900 4 8 -0.000238870 0.000299577 -0.000006288 5 7 0.000240450 -0.000334486 0.000177326 6 7 -0.000231439 -0.000314432 0.000482364 7 7 -0.000263351 0.000053647 0.000088820 8 7 0.000767336 -0.000584324 -0.000044746 9 7 -0.000314182 -0.000054953 0.000024260 10 6 0.000297601 0.000181915 -0.000302643 11 6 0.000058447 -0.000040744 0.000032916 12 6 -0.000250385 0.000198416 0.000076375 13 6 -0.000162421 -0.000065891 0.000160360 14 6 -0.000037908 -0.000122719 -0.000255111 15 6 0.000187399 0.000253109 -0.000395366 16 6 -0.000072304 0.000070408 -0.000258225 17 6 -0.000086566 -0.000052898 -0.000083964 18 6 -0.000065866 0.000111307 0.000045348 19 6 0.000271587 0.000027202 0.000080028 20 6 0.000164196 -0.000048597 0.000135811 21 6 -0.000418535 0.000178595 0.000310876 22 6 0.000173624 -0.000003728 -0.000028607 23 6 -0.000709165 -0.000080837 -0.000346058 24 6 0.000221648 -0.000074409 0.000078447 25 6 -0.000140081 0.000493318 -0.000441554 26 6 0.000032586 0.000116002 -0.000195150 27 6 -0.000001759 0.000053289 -0.000289993 28 6 -0.000295485 -0.000074152 0.000051574 29 6 -0.000061483 -0.000116571 0.000412607 30 6 -0.000030643 0.000080619 -0.000314296 31 6 0.000470598 0.000074569 0.000071144 32 1 -0.000043169 -0.000155875 0.000115524 33 1 0.000065298 -0.000049699 0.000018462 34 1 -0.000047299 -0.000093283 -0.000045617 35 1 -0.000027145 0.000035602 0.000143789 36 1 -0.000006356 -0.000021944 -0.000000756 37 1 0.000002511 -0.000007132 -0.000016837 38 1 0.000028918 -0.000014920 -0.000137900 39 1 0.000111328 0.000043243 0.000094977 40 1 -0.000030302 0.000006286 -0.000029275 41 1 -0.000070956 0.000009690 0.000008725 42 1 -0.000036724 -0.000075713 0.000035766 43 1 0.000055381 -0.000000962 -0.000036995 44 1 0.000010486 0.000047018 -0.000041093 45 1 -0.000016394 -0.000015052 0.000087458 46 1 -0.000052707 -0.000021643 0.000079411 47 1 0.000075527 0.000025191 -0.000030194 48 1 0.000053185 0.000030017 -0.000052894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767336 RMS 0.000197177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637574 RMS 0.000113953 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= -6.40D-06 DEPred=-1.39D-05 R= 4.61D-01 Trust test= 4.61D-01 RLast= 3.86D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00218 0.00327 0.00359 0.00438 0.00595 Eigenvalues --- 0.01015 0.01184 0.01322 0.01454 0.01663 Eigenvalues --- 0.01720 0.01745 0.01783 0.01844 0.02018 Eigenvalues --- 0.02113 0.02121 0.02181 0.02188 0.02206 Eigenvalues --- 0.02224 0.02226 0.02229 0.02229 0.02256 Eigenvalues --- 0.02261 0.02277 0.02285 0.02290 0.02314 Eigenvalues --- 0.02319 0.02332 0.02371 0.02435 0.02524 Eigenvalues --- 0.02571 0.02610 0.03525 0.03965 0.04797 Eigenvalues --- 0.05293 0.05464 0.05675 0.05739 0.05833 Eigenvalues --- 0.05976 0.06480 0.07687 0.09266 0.12643 Eigenvalues --- 0.15415 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16108 0.16161 0.16812 Eigenvalues --- 0.17250 0.17720 0.18561 0.22026 0.22226 Eigenvalues --- 0.22404 0.22996 0.23430 0.23632 0.23952 Eigenvalues --- 0.24076 0.24453 0.24838 0.24921 0.24970 Eigenvalues --- 0.24999 0.25000 0.25000 0.25156 0.26444 Eigenvalues --- 0.26768 0.27243 0.29064 0.29644 0.29916 Eigenvalues --- 0.30764 0.31482 0.32936 0.33974 0.34704 Eigenvalues --- 0.34951 0.34972 0.35004 0.35283 0.35440 Eigenvalues --- 0.35855 0.35934 0.35955 0.35991 0.36038 Eigenvalues --- 0.36053 0.36144 0.36244 0.36351 0.36468 Eigenvalues --- 0.36710 0.39335 0.41333 0.42135 0.42893 Eigenvalues --- 0.43515 0.43850 0.45040 0.46120 0.46558 Eigenvalues --- 0.47255 0.47501 0.47976 0.48028 0.48102 Eigenvalues --- 0.48384 0.48838 0.49121 0.49601 0.52767 Eigenvalues --- 0.53197 0.53726 0.55580 0.57342 0.60577 Eigenvalues --- 0.62038 0.66290 1.28728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.43409227D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81323 0.37780 -0.27429 -0.06439 0.14765 Iteration 1 RMS(Cart)= 0.00650606 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00020 0.00049 0.00027 0.00076 3.29365 R2 3.23146 0.00026 0.00053 0.00021 0.00074 3.23219 R3 2.55434 0.00027 0.00050 0.00008 0.00058 2.55492 R4 2.53381 -0.00048 -0.00071 -0.00018 -0.00089 2.53292 R5 2.65812 0.00011 -0.00088 0.00064 -0.00024 2.65788 R6 1.83604 -0.00001 0.00000 0.00000 0.00000 1.83604 R7 2.55135 0.00030 -0.00041 0.00071 0.00029 2.55164 R8 2.73158 -0.00027 -0.00031 -0.00028 -0.00059 2.73099 R9 2.52966 0.00006 0.00063 -0.00030 0.00033 2.52999 R10 2.44863 -0.00046 -0.00058 -0.00012 -0.00070 2.44793 R11 2.59977 -0.00008 -0.00045 0.00027 -0.00018 2.59959 R12 2.49506 -0.00009 0.00020 -0.00022 -0.00002 2.49504 R13 2.49712 -0.00019 -0.00094 0.00041 -0.00053 2.49659 R14 2.55528 -0.00004 -0.00042 0.00024 -0.00018 2.55510 R15 2.19144 -0.00030 -0.00019 -0.00000 -0.00020 2.19125 R16 2.93413 0.00030 -0.00023 0.00115 0.00093 2.93506 R17 2.91693 -0.00003 -0.00011 0.00012 0.00000 2.91693 R18 2.88421 -0.00003 -0.00005 0.00004 -0.00001 2.88421 R19 2.88338 0.00016 -0.00018 0.00043 0.00026 2.88363 R20 2.83462 0.00011 -0.00028 0.00041 0.00013 2.83476 R21 2.06013 0.00017 0.00031 0.00009 0.00039 2.06053 R22 2.05681 0.00005 0.00010 0.00002 0.00011 2.05692 R23 2.05145 0.00001 0.00012 -0.00016 -0.00004 2.05141 R24 2.62706 -0.00016 -0.00007 -0.00018 -0.00025 2.62680 R25 2.63086 -0.00007 -0.00022 0.00016 -0.00007 2.63080 R26 2.05446 -0.00011 -0.00003 -0.00017 -0.00020 2.05426 R27 2.05742 0.00001 0.00007 -0.00002 0.00005 2.05747 R28 2.05691 0.00000 0.00006 -0.00004 0.00002 2.05693 R29 2.60869 -0.00006 -0.00005 -0.00007 -0.00012 2.60857 R30 2.62341 -0.00001 -0.00009 -0.00004 -0.00013 2.62328 R31 2.04013 0.00002 0.00008 -0.00001 0.00007 2.04020 R32 2.58632 -0.00007 0.00003 -0.00014 -0.00011 2.58622 R33 2.77078 0.00010 -0.00006 0.00023 0.00016 2.77094 R34 2.61360 0.00016 -0.00002 0.00024 0.00022 2.61382 R35 2.03876 -0.00000 -0.00006 0.00005 -0.00001 2.03875 R36 2.61170 -0.00001 -0.00003 0.00009 0.00006 2.61176 R37 2.04004 0.00001 -0.00005 0.00008 0.00003 2.04008 R38 2.03534 0.00007 0.00000 0.00013 0.00013 2.03547 R39 2.03392 0.00001 -0.00010 0.00010 -0.00000 2.03392 R40 2.64395 -0.00012 -0.00035 0.00005 -0.00030 2.64365 R41 2.64287 0.00006 -0.00046 0.00050 0.00004 2.64291 R42 2.03525 0.00007 -0.00011 0.00020 0.00008 2.03534 R43 2.61034 -0.00011 0.00008 -0.00020 -0.00012 2.61022 R44 2.04190 0.00009 0.00018 0.00003 0.00021 2.04211 R45 2.61183 -0.00007 0.00016 -0.00024 -0.00008 2.61175 R46 2.04038 0.00000 0.00018 -0.00015 0.00004 2.04041 R47 2.64359 0.00002 -0.00038 0.00032 -0.00005 2.64354 R48 2.04119 0.00005 0.00004 0.00006 0.00010 2.04129 R49 2.64171 -0.00011 -0.00023 0.00003 -0.00020 2.64151 R50 2.04138 0.00006 0.00001 0.00011 0.00012 2.04150 R51 2.69601 0.00010 0.00039 -0.00015 0.00024 2.69625 A1 1.56046 -0.00001 -0.00048 0.00036 -0.00012 1.56034 A2 1.86361 0.00023 -0.00020 0.00121 0.00101 1.86462 A3 2.09310 -0.00009 -0.00038 0.00025 -0.00013 2.09296 A4 1.91291 -0.00005 -0.00019 -0.00002 -0.00021 1.91269 A5 2.26771 0.00014 0.00048 -0.00009 0.00039 2.26811 A6 1.95221 0.00031 0.00030 0.00048 0.00077 1.95298 A7 1.78946 0.00026 -0.00081 0.00154 0.00073 1.79019 A8 1.78978 0.00064 -0.00097 0.00236 0.00140 1.79117 A9 1.87115 0.00022 -0.00085 0.00212 0.00127 1.87242 A10 1.89622 0.00005 -0.00051 0.00113 0.00062 1.89684 A11 1.92898 -0.00009 0.00007 -0.00049 -0.00041 1.92857 A12 1.92167 -0.00020 0.00053 -0.00136 -0.00083 1.92085 A13 1.91310 -0.00003 0.00001 -0.00081 -0.00080 1.91230 A14 1.93174 0.00006 0.00070 -0.00052 0.00018 1.93192 A15 1.93936 0.00002 -0.00078 0.00067 -0.00010 1.93927 A16 1.94842 -0.00008 -0.00055 0.00034 -0.00022 1.94820 A17 1.85364 0.00003 0.00036 -0.00025 0.00011 1.85375 A18 1.92326 0.00009 -0.00050 0.00071 0.00021 1.92347 A19 1.91277 -0.00003 0.00108 -0.00084 0.00025 1.91302 A20 1.88412 -0.00004 0.00050 -0.00075 -0.00025 1.88386 A21 1.92802 0.00009 0.00017 0.00043 0.00060 1.92862 A22 1.90149 -0.00004 0.00021 0.00001 0.00022 1.90171 A23 1.88078 0.00006 0.00033 0.00004 0.00037 1.88116 A24 1.89058 -0.00004 -0.00101 0.00035 -0.00066 1.88992 A25 1.95538 -0.00010 0.00008 -0.00063 -0.00055 1.95483 A26 1.90698 0.00003 0.00023 -0.00019 0.00004 1.90702 A27 2.13759 -0.00002 0.00071 0.00000 0.00071 2.13830 A28 2.11184 -0.00006 -0.00063 -0.00010 -0.00072 2.11112 A29 2.03375 0.00008 -0.00008 0.00010 0.00002 2.03377 A30 1.91793 -0.00017 -0.00101 -0.00011 -0.00112 1.91680 A31 1.92994 0.00004 -0.00003 0.00027 0.00023 1.93017 A32 1.92159 0.00004 0.00032 -0.00009 0.00023 1.92181 A33 1.90101 0.00007 0.00029 0.00010 0.00038 1.90139 A34 1.89808 0.00004 0.00017 -0.00001 0.00016 1.89824 A35 1.89476 -0.00002 0.00029 -0.00016 0.00013 1.89490 A36 1.98750 -0.00014 0.00018 -0.00057 -0.00039 1.98711 A37 2.11646 0.00012 0.00022 0.00030 0.00052 2.11697 A38 2.17922 0.00002 -0.00041 0.00028 -0.00013 2.17909 A39 2.07497 -0.00005 0.00019 -0.00013 0.00007 2.07504 A40 2.04818 0.00010 -0.00018 0.00021 0.00002 2.04821 A41 2.16000 -0.00005 -0.00001 -0.00008 -0.00009 2.15991 A42 2.12916 -0.00001 -0.00000 0.00002 0.00002 2.12917 A43 2.06107 -0.00014 -0.00073 -0.00025 -0.00099 2.06008 A44 2.09294 0.00015 0.00073 0.00024 0.00097 2.09391 A45 2.00065 -0.00006 -0.00019 -0.00004 -0.00022 2.00042 A46 2.07541 -0.00013 -0.00070 0.00021 -0.00049 2.07492 A47 2.20711 0.00018 0.00088 -0.00017 0.00071 2.20782 A48 2.04338 0.00008 0.00025 0.00010 0.00035 2.04373 A49 2.11342 0.00000 0.00013 -0.00003 0.00010 2.11351 A50 2.12639 -0.00008 -0.00037 -0.00007 -0.00044 2.12594 A51 2.06661 0.00003 0.00029 -0.00006 0.00023 2.06685 A52 2.12191 0.00005 0.00023 0.00010 0.00033 2.12224 A53 2.09466 -0.00008 -0.00053 -0.00004 -0.00056 2.09409 A54 1.92702 -0.00034 0.00074 -0.00142 -0.00068 1.92634 A55 2.14093 0.00015 -0.00019 0.00024 0.00006 2.14099 A56 2.21521 0.00019 -0.00055 0.00118 0.00063 2.21583 A57 1.92394 -0.00010 0.00020 -0.00023 -0.00004 1.92391 A58 2.10767 0.00011 0.00013 0.00027 0.00040 2.10807 A59 2.25157 -0.00001 -0.00033 -0.00004 -0.00037 2.25121 A60 2.06701 0.00005 0.00015 0.00006 0.00021 2.06722 A61 2.08271 0.00008 0.00029 0.00002 0.00031 2.08302 A62 2.13347 -0.00013 -0.00045 -0.00007 -0.00052 2.13295 A63 2.12377 0.00012 0.00073 -0.00030 0.00043 2.12420 A64 2.08430 -0.00012 -0.00067 0.00017 -0.00050 2.08379 A65 2.07512 0.00001 -0.00006 0.00014 0.00007 2.07519 A66 2.00539 -0.00051 0.00121 -0.00245 -0.00124 2.00415 A67 2.12246 0.00024 -0.00045 0.00106 0.00061 2.12307 A68 2.15532 0.00027 -0.00076 0.00139 0.00063 2.15595 A69 2.10839 -0.00000 0.00010 -0.00014 -0.00005 2.10834 A70 2.09920 -0.00001 -0.00026 0.00012 -0.00014 2.09906 A71 2.07557 0.00002 0.00016 0.00003 0.00018 2.07575 A72 2.10907 -0.00008 -0.00031 -0.00001 -0.00033 2.10874 A73 2.07387 -0.00006 -0.00067 0.00015 -0.00052 2.07335 A74 2.10025 0.00014 0.00098 -0.00014 0.00085 2.10109 A75 2.08998 0.00008 0.00033 -0.00003 0.00030 2.09028 A76 2.09963 0.00003 0.00047 -0.00015 0.00032 2.09995 A77 2.09357 -0.00011 -0.00080 0.00018 -0.00062 2.09295 A78 2.08931 0.00012 0.00070 -0.00018 0.00052 2.08983 A79 2.10083 -0.00001 0.00009 0.00001 0.00010 2.10093 A80 2.09304 -0.00012 -0.00079 0.00017 -0.00062 2.09242 A81 2.09450 -0.00013 -0.00075 0.00023 -0.00052 2.09398 A82 2.09406 -0.00002 0.00014 -0.00006 0.00009 2.09415 A83 2.09461 0.00015 0.00061 -0.00017 0.00044 2.09505 A84 3.13898 0.00025 0.00430 -0.00356 0.00074 3.13973 A85 3.14176 0.00001 -0.00037 0.00070 0.00032 3.14208 D1 0.00449 0.00003 -0.00020 0.00074 0.00054 0.00503 D2 -3.13279 0.00003 0.00152 0.00000 0.00152 -3.13127 D3 -0.00478 -0.00001 0.00002 0.00004 0.00007 -0.00472 D4 3.13365 -0.00001 -0.00019 -0.00002 -0.00021 3.13343 D5 -2.88742 0.00001 0.00336 -0.00285 0.00050 -2.88691 D6 -0.81109 -0.00009 0.00323 -0.00267 0.00057 -0.81053 D7 1.31157 -0.00004 0.00382 -0.00288 0.00094 1.31251 D8 3.02294 0.00005 -0.00019 0.00062 0.00043 3.02338 D9 0.01453 0.00002 0.00042 -0.00035 0.00007 0.01460 D10 -1.01397 0.00000 0.00116 -0.00227 -0.00111 -1.01508 D11 1.06080 -0.00002 0.00016 -0.00158 -0.00143 1.05937 D12 3.12792 0.00004 0.00074 -0.00178 -0.00105 3.12688 D13 1.96376 0.00000 0.00033 -0.00106 -0.00073 1.96303 D14 -2.24466 -0.00001 -0.00067 -0.00038 -0.00105 -2.24571 D15 -0.17753 0.00004 -0.00009 -0.00058 -0.00067 -0.17820 D16 -0.02093 -0.00003 -0.00037 0.00025 -0.00012 -0.02105 D17 3.12781 -0.00003 -0.00116 0.00008 -0.00108 3.12673 D18 -3.01188 -0.00002 0.00042 -0.00088 -0.00047 -3.01234 D19 0.13687 -0.00003 -0.00038 -0.00105 -0.00143 0.13544 D20 -0.00282 -0.00005 0.00031 -0.00130 -0.00099 -0.00380 D21 3.13428 -0.00005 -0.00147 -0.00053 -0.00201 3.13227 D22 -0.00103 0.00004 -0.00030 0.00136 0.00106 0.00003 D23 -3.13727 0.00003 0.00016 0.00097 0.00113 -3.13614 D24 -0.00387 -0.00001 -0.00037 0.00038 0.00001 -0.00386 D25 3.13246 -0.00002 -0.00027 -0.00002 -0.00029 3.13217 D26 0.01712 0.00003 0.00012 0.00001 0.00013 0.01725 D27 -3.13201 0.00003 0.00096 0.00019 0.00114 -3.13086 D28 -0.00811 -0.00001 0.00017 -0.00026 -0.00009 -0.00820 D29 3.13885 -0.00000 0.00007 0.00015 0.00022 3.13907 D30 -0.92371 0.00002 0.00438 -0.00139 0.00299 -0.92072 D31 1.23102 0.00009 0.00277 0.00026 0.00303 1.23405 D32 -3.00272 0.00002 0.00329 -0.00061 0.00268 -3.00004 D33 -2.98354 -0.00006 0.00519 -0.00323 0.00196 -2.98158 D34 -0.82881 0.00001 0.00358 -0.00158 0.00200 -0.82680 D35 1.22064 -0.00005 0.00410 -0.00245 0.00165 1.22229 D36 1.17065 0.00002 0.00397 -0.00118 0.00279 1.17344 D37 -2.95780 0.00009 0.00236 0.00047 0.00283 -2.95497 D38 -0.90836 0.00002 0.00288 -0.00040 0.00248 -0.90588 D39 1.29164 -0.00015 -0.00162 -0.00258 -0.00420 1.28744 D40 -0.78974 -0.00013 -0.00136 -0.00306 -0.00441 -0.79415 D41 -2.89446 -0.00008 -0.00103 -0.00265 -0.00369 -2.89815 D42 -2.94725 0.00003 -0.00264 -0.00014 -0.00278 -2.95003 D43 1.25456 0.00004 -0.00238 -0.00061 -0.00299 1.25157 D44 -0.85016 0.00009 -0.00206 -0.00021 -0.00226 -0.85243 D45 -0.82934 -0.00011 -0.00182 -0.00239 -0.00421 -0.83355 D46 -2.91072 -0.00009 -0.00155 -0.00287 -0.00442 -2.91514 D47 1.26774 -0.00004 -0.00123 -0.00246 -0.00369 1.26405 D48 -3.04088 0.00008 0.00247 0.00491 0.00738 -3.03350 D49 0.09952 0.00009 0.00328 0.00490 0.00818 0.10769 D50 1.18363 -0.00011 0.00347 0.00310 0.00656 1.19020 D51 -1.95916 -0.00010 0.00427 0.00309 0.00736 -1.95179 D52 -0.93933 0.00013 0.00234 0.00567 0.00801 -0.93132 D53 2.20107 0.00013 0.00315 0.00566 0.00881 2.20987 D54 1.12650 -0.00001 -0.00084 0.00180 0.00096 1.12746 D55 -0.97267 -0.00001 -0.00052 0.00158 0.00106 -0.97161 D56 -3.06643 -0.00004 -0.00107 0.00166 0.00060 -3.06584 D57 -1.04256 0.00001 0.00078 0.00038 0.00116 -1.04140 D58 3.14146 0.00001 0.00110 0.00016 0.00125 -3.14047 D59 1.04770 -0.00001 0.00055 0.00024 0.00079 1.04849 D60 -3.11347 0.00002 -0.00020 0.00138 0.00119 -3.11228 D61 1.07055 0.00002 0.00012 0.00116 0.00128 1.07183 D62 -1.02321 -0.00000 -0.00043 0.00125 0.00082 -1.02239 D63 1.86631 -0.00009 0.00068 -0.00259 -0.00190 1.86441 D64 -1.27047 -0.00008 0.00259 -0.00340 -0.00081 -1.27128 D65 -2.25305 -0.00005 -0.00107 -0.00096 -0.00203 -2.25508 D66 0.89336 -0.00005 0.00084 -0.00178 -0.00094 0.89242 D67 -0.16467 -0.00006 0.00026 -0.00202 -0.00176 -0.16644 D68 2.98173 -0.00006 0.00217 -0.00284 -0.00067 2.98106 D69 0.00547 0.00002 0.00038 0.00064 0.00102 0.00649 D70 3.13802 0.00001 0.00054 0.00031 0.00085 3.13887 D71 -3.13498 0.00002 -0.00039 0.00064 0.00025 -3.13472 D72 -0.00243 0.00001 -0.00023 0.00031 0.00008 -0.00235 D73 -3.13957 -0.00002 -0.00053 -0.00059 -0.00112 -3.14068 D74 0.00915 -0.00003 -0.00030 -0.00117 -0.00147 0.00768 D75 0.00090 -0.00001 0.00023 -0.00059 -0.00036 0.00054 D76 -3.13357 -0.00002 0.00046 -0.00117 -0.00071 -3.13429 D77 3.13498 -0.00001 0.00018 -0.00015 0.00003 3.13501 D78 -0.00372 -0.00000 0.00031 -0.00012 0.00018 -0.00354 D79 0.00230 0.00000 0.00002 0.00018 0.00020 0.00251 D80 -3.13640 0.00001 0.00015 0.00020 0.00035 -3.13605 D81 0.00062 0.00001 -0.00002 0.00037 0.00034 0.00096 D82 -3.14003 -0.00001 -0.00010 -0.00015 -0.00025 -3.14028 D83 3.13496 0.00002 -0.00026 0.00096 0.00069 3.13565 D84 -0.00568 -0.00000 -0.00034 0.00044 0.00010 -0.00558 D85 0.00437 -0.00002 0.00015 -0.00078 -0.00063 0.00374 D86 -3.13372 -0.00002 0.00038 -0.00071 -0.00033 -3.13405 D87 3.14013 -0.00000 -0.00036 -0.00036 -0.00072 3.13942 D88 0.00204 -0.00001 -0.00013 -0.00029 -0.00041 0.00163 D89 -3.02396 -0.00006 0.00051 -0.00145 -0.00094 -3.02490 D90 0.11640 -0.00004 0.00059 -0.00071 -0.00013 0.11627 D91 0.12368 -0.00007 0.00103 -0.00188 -0.00085 0.12283 D92 -3.01915 -0.00005 0.00111 -0.00115 -0.00004 -3.01918 D93 -3.14152 0.00001 -0.00021 0.00031 0.00010 -3.14142 D94 -0.00062 -0.00001 0.00020 -0.00043 -0.00023 -0.00085 D95 -0.00284 0.00000 -0.00034 0.00029 -0.00005 -0.00289 D96 3.13806 -0.00001 0.00008 -0.00046 -0.00038 3.13768 D97 3.14013 -0.00001 0.00021 -0.00058 -0.00037 3.13976 D98 -0.00077 -0.00000 -0.00021 0.00017 -0.00003 -0.00080 D99 -0.00240 0.00000 0.00029 -0.00007 0.00022 -0.00218 D100 3.13989 0.00002 -0.00013 0.00068 0.00055 3.14044 D101 -3.13822 0.00001 0.00020 0.00052 0.00071 -3.13750 D102 0.01198 0.00001 0.00051 0.00018 0.00069 0.01267 D103 0.00461 -0.00001 0.00012 -0.00021 -0.00009 0.00451 D104 -3.12838 -0.00001 0.00043 -0.00055 -0.00012 -3.12850 D105 3.13940 -0.00001 -0.00026 -0.00048 -0.00074 3.13867 D106 -0.00040 -0.00001 -0.00026 -0.00029 -0.00055 -0.00094 D107 -0.00339 0.00001 -0.00018 0.00023 0.00005 -0.00334 D108 3.14000 0.00001 -0.00018 0.00042 0.00024 3.14024 D109 -0.00288 0.00000 0.00002 0.00009 0.00011 -0.00278 D110 -3.13979 -0.00000 0.00010 -0.00017 -0.00007 -3.13986 D111 3.13021 0.00001 -0.00028 0.00042 0.00013 3.13035 D112 -0.00669 0.00000 -0.00020 0.00016 -0.00004 -0.00673 D113 0.00048 -0.00000 0.00010 -0.00013 -0.00003 0.00045 D114 -3.14007 0.00000 0.00002 0.00009 0.00011 -3.13997 D115 3.14025 -0.00001 0.00010 -0.00032 -0.00022 3.14003 D116 -0.00030 -0.00000 0.00001 -0.00010 -0.00009 -0.00039 D117 -0.00010 -0.00000 -0.00010 0.00002 -0.00008 -0.00018 D118 -3.13945 -0.00001 -0.00001 -0.00027 -0.00028 -3.13973 D119 3.13682 0.00001 -0.00018 0.00028 0.00010 3.13691 D120 -0.00253 0.00000 -0.00008 -0.00002 -0.00010 -0.00263 D121 0.00130 -0.00000 0.00004 -0.00000 0.00004 0.00134 D122 3.14064 0.00001 -0.00005 0.00029 0.00024 3.14088 D123 -3.14133 -0.00000 0.00012 -0.00022 -0.00009 -3.14142 D124 -0.00198 0.00000 0.00003 0.00008 0.00011 -0.00188 Item Value Threshold Converged? Maximum Force 0.000638 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.034004 0.000006 NO RMS Displacement 0.006507 0.000004 NO Predicted change in Energy=-6.570992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746800 -1.595043 2.602129 2 9 0 -3.556238 -0.920169 1.741871 3 9 0 -6.929253 -0.946625 -1.493190 4 8 0 -0.780766 0.296302 -1.222310 5 7 0 -2.167891 1.988037 0.793665 6 7 0 1.559255 -1.046721 0.239687 7 7 0 -1.956075 2.721919 -0.319789 8 7 0 -3.778057 3.463270 0.776339 9 7 0 8.644934 0.820377 -1.733107 10 6 0 -1.500848 -0.193267 -0.117763 11 6 0 -0.867582 -1.554800 0.279131 12 6 0 -1.365997 0.812404 1.045448 13 6 0 -2.967840 -0.399532 -0.484976 14 6 0 -0.783669 -2.492772 -0.921578 15 6 0 0.489644 -1.375391 0.892331 16 6 0 -3.929834 -0.756143 0.452904 17 6 0 -3.407929 -0.235493 -1.795517 18 6 0 2.653805 -0.944542 1.066680 19 6 0 -5.263088 -0.946132 0.149874 20 6 0 -4.736973 -0.416555 -2.153154 21 6 0 -3.262559 2.433010 1.423046 22 6 0 2.398074 -1.205313 2.385609 23 6 0 -5.640882 -0.769137 -1.168881 24 6 0 3.947872 -0.572411 0.486161 25 6 0 -2.946772 3.593892 -0.282002 26 6 0 5.124218 -0.584843 1.243225 27 6 0 4.013696 -0.194919 -0.858887 28 6 0 6.332595 -0.226056 0.678423 29 6 0 5.217209 0.164783 -1.435348 30 6 0 6.385168 0.151712 -0.667479 31 6 0 7.631207 0.521026 -1.256322 32 1 0 -1.523460 -1.986601 1.035642 33 1 0 -0.321007 1.107012 1.122758 34 1 0 -1.689016 0.386923 1.990468 35 1 0 -0.107222 -2.079677 -1.665545 36 1 0 -1.765675 -2.626548 -1.372329 37 1 0 -0.409507 -3.466431 -0.610485 38 1 0 -1.017240 1.233671 -1.319317 39 1 0 -2.679631 0.034754 -2.545277 40 1 0 -5.974855 -1.217955 0.913709 41 1 0 -5.071050 -0.288819 -3.171747 42 1 0 -3.632683 1.987405 2.331141 43 1 0 3.074076 -1.186843 3.222930 44 1 0 -3.065019 4.348055 -1.041804 45 1 0 5.100775 -0.884476 2.281225 46 1 0 3.104951 -0.187146 -1.441947 47 1 0 7.236443 -0.239986 1.269780 48 1 0 5.259494 0.456611 -2.474642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439778 0.000000 3 F 8.724326 4.673708 0.000000 4 O 4.531775 4.239035 6.278704 0.000000 5 N 4.960285 3.359206 6.042558 2.974935 0.000000 6 N 2.557709 5.332996 8.664159 3.068688 4.838210 7 N 5.871908 4.480599 6.290276 2.842449 1.350270 8 N 7.028113 4.493995 5.876050 4.796670 2.183860 9 N 9.327864 12.805216 15.675941 9.454067 11.165357 10 C 3.796671 2.865529 5.650392 1.406492 2.456366 11 C 2.829164 3.125898 6.344671 2.385045 3.808838 12 C 3.561316 2.878188 6.363071 2.398246 1.445179 13 C 4.975743 2.361382 4.124148 2.410630 2.824062 14 C 3.945220 4.153815 6.362823 2.805242 4.993574 15 C 1.742925 4.159099 7.804779 2.979967 4.287759 16 C 5.214770 1.352004 3.580513 3.718953 3.278885 17 C 6.200761 3.606091 3.605112 2.741050 3.631204 18 C 2.533264 6.246688 9.919069 4.309924 5.650072 19 C 6.523296 2.334195 2.340035 4.849509 4.313242 20 C 7.353456 4.101096 2.350025 4.126283 4.589770 21 C 5.804344 3.381081 5.776765 4.209837 1.338812 22 C 1.710403 5.995793 10.105000 5.037554 5.794809 23 C 7.463586 3.583438 1.340364 4.975816 4.849254 24 C 3.971142 7.616391 11.062084 5.102309 6.637244 25 C 6.991833 4.984402 6.159823 4.055843 2.083863 26 C 4.693498 8.701230 12.365476 6.459421 7.745752 27 C 4.961007 8.037029 10.987062 4.833243 6.760787 28 C 6.064312 9.970042 13.457776 7.381433 8.784859 29 C 6.275569 9.393892 12.197340 6.003198 7.926692 30 C 6.747792 10.285205 13.385139 7.188835 8.869152 31 C 8.170707 11.671552 14.636157 8.415043 10.118147 32 H 2.785907 2.401712 6.057981 3.295693 4.033806 33 H 3.260345 3.867749 7.397940 2.523485 2.072556 34 H 3.199300 2.292773 6.432286 3.339921 2.055535 35 H 4.379186 4.985043 6.917631 2.509063 5.180769 36 H 4.813819 3.976945 5.431324 3.087976 5.113482 37 H 3.893589 4.681767 7.045259 3.830185 5.900405 38 H 5.146960 4.522876 6.303635 0.971592 2.521459 39 H 6.394721 4.478834 4.486566 2.329021 3.902015 40 H 6.940720 2.573759 2.603394 5.816709 4.978531 41 H 8.300075 5.180435 2.589050 4.748601 5.416354 42 H 5.664560 2.967671 5.839641 4.860070 2.123547 43 H 2.442997 6.798949 11.061920 6.067922 6.592375 44 H 7.945353 5.978656 6.570364 4.654793 3.121453 45 H 4.423233 8.673872 12.608396 6.947051 7.955984 46 H 4.888518 7.419263 10.063035 3.921831 6.126356 47 H 6.762160 10.824393 14.449923 8.412714 9.676377 48 H 7.095583 9.868720 12.308446 6.170800 8.257914 6 7 8 9 10 6 N 0.000000 7 N 5.183938 0.000000 8 N 7.008204 2.251825 0.000000 9 N 7.588466 10.862538 12.946540 0.000000 10 C 3.196934 2.957424 4.399473 10.323454 0.000000 11 C 2.479766 4.453522 5.822294 10.008922 1.553166 12 C 3.558469 2.420395 3.594098 10.389378 1.543573 13 C 4.630182 3.285485 4.143501 11.743191 1.526256 14 C 2.988125 5.378633 6.879224 10.026669 2.539328 15 C 1.295390 4.923284 6.452857 8.844380 2.525819 16 C 5.500909 4.073045 4.234512 12.860360 2.557825 17 C 5.428910 3.609978 4.520209 12.099184 2.540394 18 C 1.375644 6.051135 7.802689 6.844514 4.385027 19 C 6.823676 4.961000 4.694742 14.145644 3.846152 20 C 6.765005 4.576531 4.955249 13.445515 3.829514 21 C 6.062900 2.197235 1.321137 12.423778 3.517819 22 C 2.309491 6.457627 7.907592 7.751806 4.742647 23 C 7.341873 5.146478 5.016699 14.385042 4.310030 24 C 2.447695 6.808727 8.721290 5.378419 5.495182 25 C 6.489356 1.320320 1.352103 12.006904 4.057123 26 C 3.732208 7.969206 9.790592 4.819609 6.774741 27 C 2.820764 6.666089 8.761719 4.821146 5.564123 28 C 4.863204 8.853759 10.763178 3.501058 7.873869 29 C 4.201679 7.696715 9.832923 3.502537 6.855400 30 C 5.054565 8.735170 10.786203 2.586352 7.912676 31 C 6.447051 9.881144 11.956580 1.159559 9.230436 32 H 3.319647 4.918792 5.903519 10.906023 2.132347 33 H 2.992285 2.713359 4.197994 9.414150 2.149800 34 H 3.958767 3.295575 3.911791 10.992880 2.194691 35 H 2.733872 5.318331 7.082520 9.220364 2.810047 36 H 4.018657 5.454373 6.764047 10.972339 2.750441 37 H 3.233236 6.385300 7.828868 10.080670 3.485312 38 H 3.777434 2.023697 4.121285 9.679858 1.927112 39 H 5.185920 3.563311 4.898407 11.380800 2.708200 40 H 7.566138 5.761486 5.172877 14.996621 4.704323 41 H 7.494882 5.186644 5.597980 13.835759 4.699180 42 H 6.366815 3.221483 2.148655 12.985374 3.911161 43 H 3.348739 7.289149 8.634876 7.721767 5.751291 44 H 7.220093 2.096516 2.144041 12.249302 4.891226 45 H 4.091035 8.340893 10.000062 5.619826 7.057927 46 H 2.440479 5.944399 8.100749 5.638376 4.792377 47 H 5.826008 9.787850 11.630855 3.482175 8.846904 48 H 4.829011 7.863806 10.064105 3.484739 7.188841 11 12 13 14 15 11 C 0.000000 12 C 2.537581 0.000000 13 C 2.515868 2.525250 0.000000 14 C 1.525954 3.890050 3.056613 0.000000 15 C 1.500088 2.872855 3.847528 2.481961 0.000000 16 C 3.169454 3.063447 1.390044 3.847524 4.484234 17 C 3.535265 3.652213 1.392158 3.570129 4.869802 18 C 3.659619 4.387040 5.857266 4.262207 2.213509 19 C 4.439331 4.368274 2.443352 4.858529 5.816307 20 C 4.709968 4.806753 2.431654 4.632070 6.124693 21 C 4.790312 2.523071 3.427929 5.992119 5.372578 22 C 3.901781 4.476097 6.138614 4.766395 2.429179 23 C 5.049594 5.067461 2.783790 5.159903 6.496113 24 C 4.918999 5.519757 6.985705 5.296886 3.573387 25 C 5.580944 3.463762 3.998634 6.491191 6.154818 26 C 6.145890 6.641860 8.276619 6.574929 4.714591 27 C 5.193384 5.795023 6.994535 5.319659 4.108433 28 C 7.332635 7.776981 9.374523 7.638011 5.958759 29 C 6.551418 7.064868 8.259339 6.583092 5.489999 30 C 7.510701 7.965626 9.371016 7.645266 6.286672 31 C 8.882347 9.291541 10.666874 8.944561 7.695130 32 H 1.090384 2.803448 2.630076 2.152722 2.108721 33 H 2.845293 1.088474 3.443865 4.165551 2.621559 34 H 2.715460 1.085559 2.895121 4.194319 3.009687 35 H 2.153000 4.159103 3.521331 1.087067 2.719375 36 H 2.163917 4.222769 2.681827 1.088765 3.432279 37 H 2.157680 4.686728 3.995834 1.088479 2.727523 38 H 3.217608 2.427181 2.677371 3.754881 3.737551 39 H 3.713150 3.901753 2.125208 3.552388 4.883642 40 H 5.157557 5.037984 3.415885 5.651712 6.466451 41 H 5.583943 5.720563 3.413867 5.319992 6.972710 42 H 4.940015 2.858583 3.750999 6.226480 5.511094 43 H 4.933357 5.334104 7.132543 5.810730 3.485187 44 H 6.435628 4.443436 4.781117 7.212207 7.009589 45 H 6.330798 6.798948 8.543395 6.889938 4.840718 46 H 4.540221 5.213023 6.151398 4.550611 3.701433 47 H 8.269543 8.669477 10.355289 8.613901 6.852073 48 H 7.012139 7.510976 8.507689 6.901499 6.119166 16 17 18 19 20 16 C 0.000000 17 C 2.366191 0.000000 18 C 6.614871 6.740886 0.000000 19 C 1.380394 2.780498 7.969801 0.000000 20 C 2.749242 1.388180 8.078966 2.420989 0.000000 21 C 3.399578 4.183443 6.821892 4.128158 4.804490 22 C 6.631706 7.220252 1.368566 7.984929 8.493021 23 C 2.357549 2.379817 8.592458 1.383174 1.382085 24 C 7.879919 7.708916 1.466320 9.224670 9.078370 25 C 4.519879 4.143379 7.333675 5.115043 4.773858 26 C 9.090094 9.063859 2.502697 10.450936 10.431050 27 C 8.070653 7.480604 2.473670 9.361658 8.848642 28 C 10.278585 10.049790 3.768350 11.630036 11.427574 29 C 9.385201 8.641929 3.749905 10.657564 9.996946 30 C 10.415312 9.865452 4.258186 11.728393 11.235310 31 C 11.756287 11.078158 5.684959 13.053459 12.436046 32 H 2.764823 3.825319 4.305391 3.981454 4.791673 33 H 4.116271 4.455080 3.614073 5.439308 5.705577 34 H 2.948216 4.204254 4.635329 4.235424 5.206268 35 H 4.566392 3.783196 4.046833 5.582439 4.943514 36 H 3.393151 2.931421 5.320687 4.168069 3.784491 37 H 4.568277 4.564405 4.307748 5.521530 5.514393 38 H 3.947572 2.846156 4.890211 4.993724 4.153906 39 H 3.343293 1.079625 6.515427 3.860081 2.142451 40 H 2.146560 3.859306 8.634345 1.078862 3.402975 41 H 3.828689 2.159357 8.835588 3.391476 1.079563 42 H 3.338133 4.692664 7.050895 4.002722 5.206474 43 H 7.544091 8.252652 2.210147 8.888752 9.513575 44 H 5.388404 4.657745 8.072313 5.854915 5.170303 45 H 9.214724 9.457222 2.732470 10.580932 10.801109 46 H 7.307696 6.522649 2.659021 8.551844 7.877450 47 H 11.208008 11.076945 4.640929 12.569451 12.454330 48 H 9.720342 8.721493 4.614521 10.935287 10.039677 21 22 23 24 25 21 C 0.000000 22 C 6.797550 0.000000 23 C 4.756917 8.800538 0.000000 24 C 7.867695 2.531865 9.732527 0.000000 25 C 2.086757 7.662630 5.203923 8.092235 0.000000 26 C 8.915032 3.020246 11.033567 1.398960 9.215694 27 C 8.065799 3.762696 9.676606 1.398566 7.945816 28 C 9.984592 4.399305 12.127309 2.417401 10.080728 29 C 9.231561 4.942104 10.901438 2.418030 8.929702 30 C 10.131794 5.201901 12.071671 2.792069 9.954009 31 C 11.380194 6.605269 13.334936 4.218863 11.058275 32 H 4.765240 4.220338 4.826521 5.677794 5.907953 33 H 3.240551 3.786164 6.088729 4.631311 3.879764 34 H 2.642816 4.404050 5.189914 5.912509 4.126829 35 H 6.313469 4.842816 5.708378 4.831716 6.493584 36 H 5.971089 5.786088 4.302162 6.349652 6.424771 37 H 6.861382 4.687403 5.912231 5.344600 7.509579 38 H 3.741714 5.598168 5.041025 5.583370 3.220211 39 H 4.673224 7.185714 3.362992 7.313143 4.226257 40 H 4.576628 8.501328 2.156422 9.952891 5.809724 41 H 5.638361 9.354784 2.137028 9.736615 5.285701 42 H 1.077122 6.823962 4.886874 8.211055 3.143213 43 H 7.516372 1.076302 9.767956 2.937848 8.449295 44 H 3.127604 8.510725 5.730348 8.702086 1.077053 45 H 9.038116 2.723678 11.282718 2.156114 9.559755 46 H 7.457786 4.023248 8.769428 2.139286 7.229459 47 H 10.835009 5.058334 13.116881 3.396949 10.991110 48 H 9.577239 5.879775 11.046523 3.397880 9.054999 26 27 28 29 30 26 C 0.000000 27 C 2.409185 0.000000 28 C 1.381269 2.782370 0.000000 29 C 2.783045 1.382077 2.421749 0.000000 30 C 2.404848 2.404302 1.398901 1.397828 0.000000 31 C 3.708864 3.709032 2.446990 2.446701 1.426794 32 H 6.797032 6.120414 8.058830 7.494723 8.367760 33 H 5.703276 4.940809 6.800362 6.172806 7.006449 34 H 6.922634 6.401428 8.151285 7.712425 8.503673 35 H 6.169558 4.602714 7.099391 5.782747 6.937317 36 H 7.647242 6.291071 8.691946 7.520383 8.640126 37 H 6.508603 5.507198 7.590604 6.747300 7.698170 38 H 6.898632 5.250065 7.755118 6.326479 7.509406 39 H 8.696937 6.906322 9.574993 7.975521 9.257991 40 H 11.121997 10.196070 12.349597 11.519215 12.535801 41 H 11.114095 9.375007 12.036232 10.443616 11.735006 42 H 9.191482 8.567726 10.341067 9.789228 10.616913 43 H 2.912854 4.304419 4.244476 5.302779 5.281131 44 H 9.829468 8.413101 10.592300 9.287084 10.346760 45 H 1.080636 3.393749 2.125999 3.863602 3.379084 46 H 3.383157 1.079740 3.862017 2.141385 3.387396 47 H 2.140356 3.862557 1.080203 3.399833 2.151991 48 H 3.863348 2.141767 3.399912 1.080316 2.150801 31 32 33 34 35 31 C 0.000000 32 H 9.764693 0.000000 33 H 8.321124 3.320229 0.000000 34 H 9.870470 2.563732 1.772821 0.000000 35 H 8.174008 3.051362 4.239732 4.685363 0.000000 36 H 9.910705 2.503303 4.717202 4.516115 1.770737 37 H 8.998334 2.478008 4.891661 4.821871 1.768506 38 H 8.677988 4.021472 2.542540 3.481801 3.453445 39 H 10.402464 4.271485 4.490804 4.655999 3.444130 40 H 13.887332 4.518915 6.116794 4.701432 6.467165 41 H 12.871365 5.759339 6.553932 6.208321 5.487751 42 H 11.911985 4.681865 3.633522 2.540756 6.703994 43 H 6.614224 5.153754 4.604246 5.165534 5.900424 44 H 11.362280 6.842518 4.766476 5.174807 7.103053 45 H 4.570860 6.829835 5.890992 6.913917 6.642947 46 H 4.585080 5.549656 4.470989 5.923947 3.734933 47 H 2.667614 8.935401 7.677960 8.976426 8.119730 48 H 2.667111 8.018718 6.671304 8.259773 5.990746 36 37 38 39 40 36 H 0.000000 37 H 1.767767 0.000000 38 H 3.932461 4.791945 0.000000 39 H 3.048548 4.599475 2.388289 0.000000 40 H 4.992724 6.192891 5.964462 4.938862 0.000000 41 H 4.430394 6.195746 4.709867 2.493201 4.286153 42 H 6.204028 6.984723 4.553515 5.338595 4.215354 43 H 6.827323 5.659235 6.574934 8.238304 9.338983 44 H 7.102297 8.264622 3.737620 4.584051 6.578119 45 H 7.970659 6.737336 7.408141 9.201892 11.164716 46 H 5.447800 4.878161 4.361905 5.893044 9.436872 47 H 9.680627 8.509166 8.774871 10.628201 13.252230 48 H 7.750739 7.141632 6.429307 7.950639 11.853087 41 42 43 44 45 41 H 0.000000 42 H 6.126326 0.000000 43 H 10.394297 7.473403 0.000000 44 H 5.482829 4.155920 9.301158 0.000000 45 H 11.556632 9.193666 2.255159 10.251931 0.000000 46 H 8.357604 8.022505 4.770893 7.667900 4.281541 47 H 13.084492 11.145657 4.694319 11.511457 2.449381 48 H 10.380836 10.222998 6.319756 9.300208 4.943883 46 47 48 46 H 0.000000 47 H 4.942214 0.000000 48 H 2.474457 4.291185 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894519 0.0623535 0.0603839 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.4902069163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.4503813412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000342 0.000865 0.000647 Rot= 1.000000 -0.000068 -0.000030 0.000021 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1457 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 808 238. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55865622 A.U. after 8 cycles NFock= 8 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 -0.000039725 0.000009670 0.000088385 2 9 0.000049924 -0.000129022 0.000030227 3 9 0.000152876 0.000021539 0.000046704 4 8 0.000005159 0.000018095 0.000045423 5 7 0.000072860 -0.000129438 -0.000040611 6 7 -0.000116562 -0.000088868 0.000140226 7 7 -0.000074464 -0.000009522 -0.000022635 8 7 0.000203518 -0.000159085 0.000038651 9 7 -0.000094205 0.000012778 -0.000040818 10 6 0.000062330 0.000181656 -0.000118839 11 6 0.000023167 -0.000019764 0.000023659 12 6 0.000038914 0.000075472 0.000038145 13 6 -0.000095701 0.000019667 0.000107355 14 6 -0.000029615 -0.000038663 -0.000118761 15 6 0.000061552 0.000103367 -0.000141326 16 6 -0.000043322 0.000027779 -0.000076953 17 6 -0.000045464 -0.000047067 -0.000077208 18 6 -0.000027977 0.000017540 0.000030892 19 6 0.000126591 0.000015228 0.000058481 20 6 0.000051180 -0.000018347 0.000036827 21 6 -0.000163885 0.000061707 0.000100627 22 6 0.000058593 -0.000008019 -0.000030202 23 6 -0.000243348 -0.000023271 -0.000142930 24 6 0.000075794 -0.000043548 0.000052968 25 6 -0.000023020 0.000108568 -0.000052609 26 6 0.000040075 0.000049719 -0.000030508 27 6 0.000023328 0.000023288 -0.000184597 28 6 -0.000080956 -0.000043058 0.000079053 29 6 -0.000054555 -0.000033784 0.000112414 30 6 -0.000033654 0.000060768 -0.000185649 31 6 0.000127937 -0.000030178 0.000129889 32 1 -0.000085563 -0.000052264 0.000060717 33 1 0.000011503 0.000017739 0.000023338 34 1 0.000013164 -0.000008992 -0.000050033 35 1 -0.000005706 0.000000884 0.000035582 36 1 0.000023541 -0.000005794 0.000012971 37 1 -0.000001477 0.000011167 -0.000008974 38 1 -0.000011164 0.000002498 -0.000014668 39 1 0.000028478 0.000026117 0.000042798 40 1 -0.000017518 -0.000000964 -0.000004049 41 1 -0.000024400 0.000008558 -0.000007516 42 1 -0.000012957 -0.000002745 0.000000097 43 1 0.000022570 -0.000014867 -0.000003835 44 1 0.000008335 0.000000949 -0.000006268 45 1 0.000004935 0.000011596 0.000022291 46 1 0.000015103 0.000002836 0.000025103 47 1 0.000019285 0.000004237 0.000005017 48 1 0.000004525 0.000013837 -0.000028848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243348 RMS 0.000070234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175718 RMS 0.000042646 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= -6.62D-06 DEPred=-6.57D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.4853D-01 7.5220D-02 Trust test= 1.01D+00 RLast= 2.51D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00238 0.00348 0.00371 0.00429 0.00890 Eigenvalues --- 0.01029 0.01171 0.01317 0.01507 0.01638 Eigenvalues --- 0.01723 0.01743 0.01790 0.01840 0.02020 Eigenvalues --- 0.02113 0.02121 0.02182 0.02189 0.02208 Eigenvalues --- 0.02220 0.02224 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02280 0.02286 0.02312 0.02319 Eigenvalues --- 0.02323 0.02334 0.02402 0.02521 0.02563 Eigenvalues --- 0.02607 0.02669 0.03681 0.03964 0.04832 Eigenvalues --- 0.05318 0.05471 0.05582 0.05724 0.05748 Eigenvalues --- 0.06044 0.06629 0.07753 0.09192 0.12651 Eigenvalues --- 0.14459 0.15862 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16035 0.16159 0.16793 Eigenvalues --- 0.17247 0.18547 0.19028 0.21813 0.22157 Eigenvalues --- 0.22361 0.22408 0.23252 0.23645 0.23911 Eigenvalues --- 0.24042 0.24331 0.24595 0.24894 0.24931 Eigenvalues --- 0.24993 0.25000 0.25000 0.25178 0.26516 Eigenvalues --- 0.26723 0.27358 0.28980 0.29408 0.29911 Eigenvalues --- 0.30156 0.31155 0.32622 0.33242 0.34649 Eigenvalues --- 0.34938 0.34973 0.35056 0.35215 0.35484 Eigenvalues --- 0.35810 0.35925 0.35937 0.36007 0.36036 Eigenvalues --- 0.36067 0.36145 0.36234 0.36350 0.36431 Eigenvalues --- 0.36498 0.39467 0.41371 0.42148 0.42882 Eigenvalues --- 0.43413 0.43883 0.45310 0.45974 0.46604 Eigenvalues --- 0.47301 0.47477 0.47821 0.47990 0.48131 Eigenvalues --- 0.48401 0.48815 0.49275 0.50122 0.52161 Eigenvalues --- 0.53121 0.53410 0.55738 0.56627 0.60254 Eigenvalues --- 0.61993 0.65529 1.28276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.46549661D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08797 0.73333 -0.39012 -0.41801 -0.13524 RFO-DIIS coefs: 0.12208 Iteration 1 RMS(Cart)= 0.01549916 RMS(Int)= 0.00005214 Iteration 2 RMS(Cart)= 0.00009497 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29365 0.00009 -0.00091 0.00077 -0.00014 3.29351 R2 3.23219 0.00008 0.00004 0.00042 0.00046 3.23266 R3 2.55492 0.00006 -0.00023 0.00028 0.00005 2.55497 R4 2.53292 -0.00016 0.00028 -0.00053 -0.00024 2.53268 R5 2.65788 -0.00002 -0.00060 0.00063 0.00003 2.65792 R6 1.83604 0.00000 0.00023 -0.00006 0.00018 1.83622 R7 2.55164 0.00006 -0.00059 0.00085 0.00026 2.55190 R8 2.73099 -0.00010 0.00098 -0.00075 0.00023 2.73122 R9 2.52999 0.00007 0.00014 -0.00015 -0.00001 2.52998 R10 2.44793 -0.00016 0.00008 -0.00037 -0.00029 2.44764 R11 2.59959 -0.00001 -0.00075 0.00038 -0.00036 2.59923 R12 2.49504 -0.00003 0.00030 -0.00029 0.00001 2.49505 R13 2.49659 -0.00011 -0.00049 0.00028 -0.00021 2.49638 R14 2.55510 -0.00000 -0.00074 0.00036 -0.00038 2.55473 R15 2.19125 -0.00006 -0.00020 -0.00001 -0.00020 2.19105 R16 2.93506 0.00006 -0.00159 0.00164 0.00005 2.93511 R17 2.91693 -0.00002 0.00018 -0.00003 0.00015 2.91708 R18 2.88421 0.00007 -0.00046 0.00029 -0.00017 2.88404 R19 2.88363 0.00007 -0.00065 0.00073 0.00008 2.88371 R20 2.83476 0.00003 -0.00045 0.00053 0.00008 2.83484 R21 2.06053 0.00012 -0.00006 0.00035 0.00028 2.06081 R22 2.05692 0.00002 0.00005 0.00005 0.00010 2.05702 R23 2.05141 -0.00005 0.00041 -0.00031 0.00010 2.05151 R24 2.62680 -0.00005 0.00059 -0.00044 0.00016 2.62696 R25 2.63080 0.00003 -0.00095 0.00042 -0.00052 2.63027 R26 2.05426 -0.00003 -0.00004 -0.00020 -0.00025 2.05401 R27 2.05747 -0.00003 0.00023 -0.00012 0.00011 2.05757 R28 2.05693 -0.00001 0.00014 -0.00009 0.00005 2.05697 R29 2.60857 -0.00004 0.00020 -0.00019 0.00001 2.60858 R30 2.62328 -0.00000 0.00031 -0.00014 0.00018 2.62346 R31 2.04020 -0.00000 0.00014 -0.00005 0.00009 2.04029 R32 2.58622 -0.00003 0.00033 -0.00025 0.00008 2.58630 R33 2.77094 0.00006 -0.00027 0.00037 0.00011 2.77105 R34 2.61382 0.00008 -0.00039 0.00045 0.00006 2.61388 R35 2.03875 0.00001 -0.00015 0.00010 -0.00005 2.03870 R36 2.61176 -0.00000 -0.00046 0.00021 -0.00025 2.61151 R37 2.04008 0.00002 -0.00020 0.00015 -0.00005 2.04003 R38 2.03547 0.00000 -0.00001 0.00013 0.00011 2.03558 R39 2.03392 0.00001 -0.00025 0.00017 -0.00008 2.03384 R40 2.64365 -0.00001 -0.00026 0.00006 -0.00020 2.64345 R41 2.64291 0.00010 -0.00120 0.00088 -0.00032 2.64259 R42 2.03534 0.00001 -0.00016 0.00023 0.00007 2.03541 R43 2.61022 -0.00007 0.00026 -0.00034 -0.00008 2.61014 R44 2.04211 0.00002 0.00015 0.00005 0.00020 2.04230 R45 2.61175 -0.00007 0.00059 -0.00046 0.00013 2.61188 R46 2.04041 -0.00003 0.00035 -0.00025 0.00010 2.04051 R47 2.64354 0.00007 -0.00078 0.00056 -0.00022 2.64332 R48 2.04129 0.00002 -0.00005 0.00011 0.00006 2.04135 R49 2.64151 -0.00002 -0.00034 0.00007 -0.00027 2.64124 R50 2.04150 0.00003 -0.00016 0.00021 0.00005 2.04155 R51 2.69625 -0.00001 0.00062 -0.00028 0.00034 2.69659 A1 1.56034 -0.00001 -0.00032 0.00038 0.00005 1.56039 A2 1.86462 0.00001 -0.00045 0.00133 0.00088 1.86550 A3 2.09296 -0.00001 0.00048 0.00001 0.00049 2.09346 A4 1.91269 0.00000 -0.00039 0.00010 -0.00029 1.91241 A5 2.26811 0.00001 -0.00020 0.00007 -0.00013 2.26798 A6 1.95298 0.00009 -0.00032 0.00078 0.00046 1.95344 A7 1.79019 0.00003 -0.00122 0.00179 0.00057 1.79076 A8 1.79117 0.00015 -0.00217 0.00307 0.00090 1.79207 A9 1.87242 0.00011 -0.00363 0.00348 -0.00015 1.87227 A10 1.89684 -0.00006 -0.00087 0.00121 0.00035 1.89719 A11 1.92857 -0.00000 0.00030 -0.00023 0.00007 1.92864 A12 1.92085 -0.00007 0.00309 -0.00258 0.00050 1.92135 A13 1.91230 -0.00010 0.00185 -0.00178 0.00007 1.91237 A14 1.93192 0.00011 -0.00081 0.00001 -0.00081 1.93111 A15 1.93927 0.00004 -0.00188 0.00127 -0.00061 1.93866 A16 1.94820 -0.00004 -0.00016 0.00015 -0.00002 1.94819 A17 1.85375 -0.00003 0.00186 -0.00101 0.00084 1.85459 A18 1.92347 0.00001 -0.00062 0.00094 0.00032 1.92379 A19 1.91302 -0.00001 0.00054 -0.00074 -0.00020 1.91282 A20 1.88386 0.00002 0.00044 -0.00076 -0.00032 1.88354 A21 1.92862 -0.00002 0.00032 0.00025 0.00057 1.92919 A22 1.90171 0.00000 0.00047 -0.00007 0.00040 1.90210 A23 1.88116 0.00002 -0.00106 0.00045 -0.00061 1.88055 A24 1.88992 0.00002 -0.00008 0.00028 0.00020 1.89012 A25 1.95483 -0.00000 -0.00007 -0.00064 -0.00071 1.95412 A26 1.90702 -0.00000 0.00044 -0.00026 0.00018 1.90720 A27 2.13830 0.00002 0.00007 0.00008 0.00015 2.13844 A28 2.11112 -0.00003 -0.00025 -0.00012 -0.00037 2.11075 A29 2.03377 0.00001 0.00018 0.00004 0.00022 2.03399 A30 1.91680 -0.00003 -0.00030 -0.00030 -0.00059 1.91621 A31 1.93017 0.00001 -0.00050 0.00046 -0.00004 1.93013 A32 1.92181 0.00000 0.00037 -0.00015 0.00022 1.92203 A33 1.90139 0.00002 0.00001 0.00023 0.00024 1.90163 A34 1.89824 0.00001 0.00003 -0.00001 0.00002 1.89826 A35 1.89490 -0.00000 0.00039 -0.00023 0.00016 1.89506 A36 1.98711 -0.00004 0.00063 -0.00083 -0.00020 1.98691 A37 2.11697 0.00007 -0.00045 0.00063 0.00017 2.11715 A38 2.17909 -0.00003 -0.00019 0.00021 0.00002 2.17911 A39 2.07504 -0.00001 0.00057 -0.00029 0.00028 2.07531 A40 2.04821 0.00002 -0.00023 0.00032 0.00009 2.04830 A41 2.15991 -0.00001 -0.00034 -0.00001 -0.00036 2.15955 A42 2.12917 0.00001 -0.00005 0.00005 -0.00000 2.12917 A43 2.06008 -0.00006 0.00038 -0.00065 -0.00028 2.05980 A44 2.09391 0.00005 -0.00033 0.00061 0.00028 2.09419 A45 2.00042 -0.00002 -0.00002 -0.00009 -0.00012 2.00031 A46 2.07492 -0.00002 -0.00063 0.00022 -0.00041 2.07451 A47 2.20782 0.00003 0.00066 -0.00012 0.00054 2.20836 A48 2.04373 0.00003 0.00005 0.00021 0.00025 2.04398 A49 2.11351 -0.00000 0.00004 -0.00001 0.00003 2.11354 A50 2.12594 -0.00003 -0.00008 -0.00020 -0.00028 2.12566 A51 2.06685 -0.00000 0.00008 -0.00003 0.00005 2.06690 A52 2.12224 0.00002 -0.00008 0.00022 0.00014 2.12238 A53 2.09409 -0.00002 0.00000 -0.00019 -0.00019 2.09390 A54 1.92634 -0.00009 0.00161 -0.00194 -0.00034 1.92601 A55 2.14099 0.00005 0.00057 0.00021 0.00078 2.14177 A56 2.21583 0.00003 -0.00218 0.00173 -0.00045 2.21538 A57 1.92391 -0.00002 0.00005 -0.00024 -0.00020 1.92371 A58 2.10807 0.00003 -0.00021 0.00041 0.00021 2.10827 A59 2.25121 -0.00000 0.00016 -0.00017 -0.00001 2.25120 A60 2.06722 0.00001 -0.00018 0.00015 -0.00003 2.06719 A61 2.08302 0.00003 0.00008 0.00011 0.00019 2.08321 A62 2.13295 -0.00004 0.00010 -0.00026 -0.00016 2.13278 A63 2.12420 0.00000 0.00098 -0.00044 0.00054 2.12475 A64 2.08379 -0.00001 -0.00050 0.00015 -0.00035 2.08344 A65 2.07519 0.00001 -0.00048 0.00029 -0.00019 2.07500 A66 2.00415 -0.00009 0.00219 -0.00303 -0.00084 2.00331 A67 2.12307 0.00003 -0.00086 0.00126 0.00040 2.12347 A68 2.15595 0.00006 -0.00133 0.00177 0.00045 2.15639 A69 2.10834 -0.00001 0.00036 -0.00025 0.00011 2.10845 A70 2.09906 0.00001 -0.00027 0.00020 -0.00008 2.09898 A71 2.07575 -0.00000 -0.00009 0.00006 -0.00003 2.07572 A72 2.10874 -0.00002 -0.00004 -0.00010 -0.00014 2.10859 A73 2.07335 -0.00000 -0.00053 0.00017 -0.00037 2.07299 A74 2.10109 0.00002 0.00058 -0.00007 0.00051 2.10160 A75 2.09028 0.00001 0.00041 -0.00007 0.00034 2.09062 A76 2.09995 0.00000 0.00042 -0.00018 0.00024 2.10019 A77 2.09295 -0.00001 -0.00083 0.00025 -0.00059 2.09236 A78 2.08983 0.00002 0.00079 -0.00024 0.00055 2.09038 A79 2.10093 -0.00000 -0.00001 0.00002 0.00001 2.10094 A80 2.09242 -0.00001 -0.00077 0.00022 -0.00055 2.09187 A81 2.09398 -0.00001 -0.00103 0.00037 -0.00066 2.09332 A82 2.09415 -0.00004 0.00060 -0.00029 0.00030 2.09445 A83 2.09505 0.00005 0.00044 -0.00008 0.00036 2.09541 A84 3.13973 0.00018 -0.00397 0.00429 0.00033 3.14005 A85 3.14208 -0.00002 0.00014 -0.00003 0.00011 3.14219 D1 0.00503 0.00001 -0.00059 0.00114 0.00054 0.00557 D2 -3.13127 0.00000 0.00177 -0.00020 0.00157 -3.12970 D3 -0.00472 -0.00000 0.00009 -0.00022 -0.00012 -0.00484 D4 3.13343 0.00001 0.00004 0.00011 0.00015 3.13359 D5 -2.88691 -0.00001 0.00266 -0.00325 -0.00059 -2.88750 D6 -0.81053 -0.00006 0.00383 -0.00371 0.00011 -0.81041 D7 1.31251 0.00004 0.00244 -0.00306 -0.00062 1.31189 D8 3.02338 0.00003 -0.00133 0.00186 0.00053 3.02390 D9 0.01460 0.00002 -0.00052 0.00053 0.00001 0.01461 D10 -1.01508 0.00001 0.00706 -0.00319 0.00388 -1.01120 D11 1.05937 0.00001 0.00745 -0.00274 0.00471 1.06407 D12 3.12688 0.00002 0.00764 -0.00284 0.00479 3.13167 D13 1.96303 0.00002 0.00606 -0.00154 0.00452 1.96755 D14 -2.24571 0.00003 0.00645 -0.00110 0.00535 -2.24036 D15 -0.17820 0.00003 0.00663 -0.00119 0.00544 -0.17276 D16 -0.02105 -0.00003 0.00071 -0.00078 -0.00007 -0.02111 D17 3.12673 -0.00000 0.00093 -0.00046 0.00047 3.12720 D18 -3.01234 -0.00004 0.00157 -0.00228 -0.00072 -3.01306 D19 0.13544 -0.00001 0.00178 -0.00197 -0.00018 0.13525 D20 -0.00380 -0.00001 0.00091 -0.00171 -0.00080 -0.00460 D21 3.13227 -0.00000 -0.00155 -0.00032 -0.00187 3.13040 D22 0.00003 0.00000 -0.00085 0.00156 0.00071 0.00074 D23 -3.13614 -0.00000 -0.00195 0.00144 -0.00050 -3.13664 D24 -0.00386 -0.00001 0.00014 -0.00008 0.00006 -0.00380 D25 3.13217 -0.00001 0.00009 -0.00027 -0.00018 3.13199 D26 0.01725 0.00002 -0.00059 0.00070 0.00011 0.01736 D27 -3.13086 -0.00000 -0.00081 0.00036 -0.00045 -3.13131 D28 -0.00820 -0.00000 0.00028 -0.00039 -0.00011 -0.00831 D29 3.13907 -0.00001 0.00033 -0.00019 0.00014 3.13921 D30 -0.92072 -0.00002 -0.00212 0.00061 -0.00151 -0.92223 D31 1.23405 -0.00000 -0.00441 0.00286 -0.00155 1.23251 D32 -3.00004 -0.00002 -0.00286 0.00142 -0.00144 -3.00147 D33 -2.98158 0.00002 -0.00067 -0.00144 -0.00211 -2.98369 D34 -0.82680 0.00004 -0.00296 0.00081 -0.00215 -0.82895 D35 1.22229 0.00002 -0.00141 -0.00063 -0.00204 1.22025 D36 1.17344 -0.00002 -0.00285 0.00138 -0.00147 1.17197 D37 -2.95497 0.00000 -0.00514 0.00363 -0.00151 -2.95648 D38 -0.90588 -0.00001 -0.00359 0.00219 -0.00140 -0.90728 D39 1.28744 -0.00001 0.00412 -0.00254 0.00158 1.28902 D40 -0.79415 -0.00000 0.00340 -0.00276 0.00064 -0.79352 D41 -2.89815 -0.00000 0.00295 -0.00222 0.00073 -2.89742 D42 -2.95003 0.00006 0.00099 0.00090 0.00189 -2.94814 D43 1.25157 0.00006 0.00027 0.00067 0.00095 1.25251 D44 -0.85243 0.00006 -0.00018 0.00121 0.00103 -0.85139 D45 -0.83355 -0.00004 0.00483 -0.00305 0.00178 -0.83177 D46 -2.91514 -0.00004 0.00411 -0.00327 0.00083 -2.91431 D47 1.26405 -0.00004 0.00366 -0.00274 0.00092 1.26497 D48 -3.03350 -0.00007 0.00035 -0.00508 -0.00473 -3.03823 D49 0.10769 -0.00003 -0.00209 -0.00289 -0.00498 0.10271 D50 1.19020 -0.00014 0.00348 -0.00811 -0.00463 1.18557 D51 -1.95179 -0.00011 0.00104 -0.00592 -0.00488 -1.95667 D52 -0.93132 -0.00006 -0.00108 -0.00370 -0.00478 -0.93610 D53 2.20987 -0.00003 -0.00352 -0.00151 -0.00503 2.20484 D54 1.12746 0.00001 -0.00366 0.00267 -0.00099 1.12647 D55 -0.97161 -0.00000 -0.00317 0.00229 -0.00088 -0.97249 D56 -3.06584 -0.00000 -0.00357 0.00238 -0.00120 -3.06703 D57 -1.04140 0.00002 -0.00168 0.00091 -0.00077 -1.04217 D58 -3.14047 0.00001 -0.00118 0.00053 -0.00066 -3.14113 D59 1.04849 0.00001 -0.00159 0.00061 -0.00098 1.04751 D60 -3.11228 -0.00001 -0.00217 0.00173 -0.00044 -3.11273 D61 1.07183 -0.00001 -0.00168 0.00134 -0.00033 1.07150 D62 -1.02239 -0.00002 -0.00208 0.00143 -0.00065 -1.02304 D63 1.86441 -0.00007 -0.00897 -0.00359 -0.01256 1.85185 D64 -1.27128 -0.00007 -0.00634 -0.00507 -0.01141 -1.28269 D65 -2.25508 -0.00003 -0.01195 -0.00116 -0.01312 -2.26820 D66 0.89242 -0.00004 -0.00932 -0.00265 -0.01197 0.88044 D67 -0.16644 -0.00002 -0.01139 -0.00198 -0.01338 -0.17981 D68 2.98106 -0.00003 -0.00876 -0.00347 -0.01223 2.96883 D69 0.00649 -0.00006 -0.00152 -0.00001 -0.00153 0.00496 D70 3.13887 0.00001 -0.00179 0.00135 -0.00044 3.13843 D71 -3.13472 -0.00009 0.00082 -0.00211 -0.00129 -3.13602 D72 -0.00235 -0.00003 0.00055 -0.00074 -0.00020 -0.00254 D73 -3.14068 -0.00001 0.00234 -0.00173 0.00062 -3.14007 D74 0.00768 -0.00003 0.00399 -0.00330 0.00070 0.00838 D75 0.00054 0.00003 0.00004 0.00034 0.00038 0.00092 D76 -3.13429 0.00000 0.00169 -0.00123 0.00046 -3.13383 D77 3.13501 0.00007 -0.00117 0.00204 0.00087 3.13589 D78 -0.00354 0.00006 -0.00077 0.00158 0.00081 -0.00272 D79 0.00251 0.00001 -0.00091 0.00070 -0.00021 0.00230 D80 -3.13605 -0.00001 -0.00050 0.00024 -0.00027 -3.13631 D81 0.00096 -0.00001 -0.00022 0.00007 -0.00015 0.00081 D82 -3.14028 -0.00002 0.00014 -0.00068 -0.00054 -3.14082 D83 3.13565 0.00001 -0.00190 0.00166 -0.00023 3.13542 D84 -0.00558 0.00001 -0.00154 0.00092 -0.00062 -0.00621 D85 0.00374 0.00000 0.00039 -0.00068 -0.00029 0.00345 D86 -3.13405 -0.00001 0.00045 -0.00105 -0.00060 -3.13465 D87 3.13942 0.00001 0.00157 -0.00055 0.00102 3.14044 D88 0.00163 -0.00001 0.00163 -0.00092 0.00072 0.00235 D89 -3.02490 -0.00005 -0.00443 -0.00254 -0.00697 -3.03187 D90 0.11627 -0.00004 -0.00544 -0.00132 -0.00677 0.10951 D91 0.12283 -0.00006 -0.00566 -0.00268 -0.00834 0.11449 D92 -3.01918 -0.00005 -0.00667 -0.00146 -0.00813 -3.02732 D93 -3.14142 -0.00000 -0.00007 0.00028 0.00021 -3.14121 D94 -0.00085 0.00001 0.00071 -0.00025 0.00046 -0.00039 D95 -0.00289 0.00001 -0.00047 0.00074 0.00027 -0.00262 D96 3.13768 0.00003 0.00030 0.00022 0.00052 3.13820 D97 3.13976 0.00000 0.00061 -0.00065 -0.00004 3.13972 D98 -0.00080 -0.00001 -0.00017 -0.00012 -0.00029 -0.00109 D99 -0.00218 0.00001 0.00026 0.00009 0.00034 -0.00184 D100 3.14044 -0.00000 -0.00052 0.00061 0.00009 3.14054 D101 -3.13750 0.00000 -0.00119 0.00092 -0.00027 -3.13778 D102 0.01267 -0.00001 -0.00103 0.00041 -0.00062 0.01205 D103 0.00451 -0.00001 -0.00018 -0.00030 -0.00048 0.00403 D104 -3.12850 -0.00001 -0.00003 -0.00080 -0.00083 -3.12933 D105 3.13867 -0.00000 0.00106 -0.00087 0.00019 3.13886 D106 -0.00094 -0.00000 0.00057 -0.00054 0.00003 -0.00092 D107 -0.00334 0.00000 0.00007 0.00032 0.00039 -0.00295 D108 3.14024 0.00000 -0.00042 0.00065 0.00023 3.14047 D109 -0.00278 0.00000 0.00013 0.00013 0.00026 -0.00252 D110 -3.13986 -0.00000 0.00021 -0.00025 -0.00004 -3.13989 D111 3.13035 0.00001 -0.00002 0.00063 0.00061 3.13095 D112 -0.00673 0.00001 0.00005 0.00025 0.00030 -0.00643 D113 0.00045 -0.00000 0.00009 -0.00017 -0.00008 0.00037 D114 -3.13997 -0.00000 -0.00028 0.00014 -0.00014 -3.14011 D115 3.14003 -0.00000 0.00058 -0.00050 0.00008 3.14011 D116 -0.00039 -0.00000 0.00022 -0.00020 0.00002 -0.00037 D117 -0.00018 0.00000 0.00003 0.00003 0.00005 -0.00013 D118 -3.13973 -0.00000 0.00036 -0.00040 -0.00005 -3.13978 D119 3.13691 0.00000 -0.00004 0.00040 0.00035 3.13727 D120 -0.00263 0.00000 0.00029 -0.00003 0.00025 -0.00238 D121 0.00134 -0.00000 -0.00014 -0.00001 -0.00014 0.00120 D122 3.14088 0.00000 -0.00047 0.00042 -0.00004 3.14084 D123 -3.14142 -0.00000 0.00023 -0.00031 -0.00008 -3.14150 D124 -0.00188 0.00000 -0.00010 0.00012 0.00002 -0.00186 Item Value Threshold Converged? Maximum Force 0.000176 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.087898 0.000006 NO RMS Displacement 0.015498 0.000004 NO Predicted change in Energy=-5.911887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745284 -1.572666 2.604716 2 9 0 -3.556192 -0.939250 1.735616 3 9 0 -6.924660 -0.950663 -1.504263 4 8 0 -0.780324 0.306720 -1.217348 5 7 0 -2.179549 1.987584 0.802255 6 7 0 1.563299 -1.046428 0.239549 7 7 0 -1.973279 2.724236 -0.310577 8 7 0 -3.794429 3.457197 0.790974 9 7 0 8.653649 0.790357 -1.743022 10 6 0 -1.501160 -0.188224 -0.115671 11 6 0 -0.864589 -1.549116 0.278232 12 6 0 -1.372616 0.814572 1.050839 13 6 0 -2.966776 -0.397583 -0.486243 14 6 0 -0.777958 -2.483274 -0.925306 15 6 0 0.491882 -1.367688 0.892614 16 6 0 -3.928677 -0.765127 0.447624 17 6 0 -3.405410 -0.225062 -1.795888 18 6 0 2.656197 -0.937568 1.067554 19 6 0 -5.260753 -0.957529 0.140926 20 6 0 -4.733387 -0.407940 -2.156911 21 6 0 -3.274210 2.427772 1.434997 22 6 0 2.397637 -1.186400 2.388283 23 6 0 -5.637461 -0.771274 -1.176895 24 6 0 3.951720 -0.572931 0.485385 25 6 0 -2.966767 3.592876 -0.269312 26 6 0 5.125848 -0.571174 1.245791 27 6 0 4.020980 -0.216984 -0.865180 28 6 0 6.335343 -0.220001 0.678700 29 6 0 5.225867 0.134993 -1.443700 30 6 0 6.391759 0.135998 -0.672848 31 6 0 7.639182 0.497460 -1.264069 32 1 0 -1.519352 -1.985301 1.033410 33 1 0 -0.328971 1.113283 1.131240 34 1 0 -1.695857 0.384279 1.993660 35 1 0 -0.103021 -2.065335 -1.667745 36 1 0 -1.759694 -2.618780 -1.376265 37 1 0 -0.400380 -3.456670 -0.617451 38 1 0 -1.019219 1.243708 -1.313034 39 1 0 -2.676681 0.053341 -2.542305 40 1 0 -5.972709 -1.238206 0.901334 41 1 0 -5.066626 -0.273119 -3.174837 42 1 0 -3.640994 1.980250 2.343577 43 1 0 3.072057 -1.161384 3.226655 44 1 0 -3.089484 4.347991 -1.027511 45 1 0 5.099753 -0.853438 2.288693 46 1 0 3.113704 -0.219991 -1.450663 47 1 0 7.237629 -0.222791 1.272652 48 1 0 5.270996 0.410097 -2.487453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433875 0.000000 3 F 8.723453 4.673706 0.000000 4 O 4.524129 4.240034 6.278232 0.000000 5 N 4.947615 3.366403 6.038990 2.976899 0.000000 6 N 2.557360 5.334688 8.665766 3.073455 4.850853 7 N 5.861133 4.484824 6.280600 2.844250 1.350407 8 N 7.014141 4.503094 5.873304 4.800384 2.183512 9 N 9.328931 12.812989 15.677113 9.460977 11.192407 10 C 3.789946 2.866088 5.650120 1.406509 2.457019 11 C 2.829270 3.120999 6.345069 2.384951 3.809457 12 C 3.549499 2.883196 6.361587 2.398624 1.445300 13 C 4.971342 2.361668 4.123967 2.410628 2.822937 14 C 3.951016 4.145250 6.361292 2.805239 4.993746 15 C 1.742849 4.157056 7.805384 2.978942 4.289820 16 C 5.210669 1.352031 3.580531 3.719290 3.280645 17 C 6.197549 3.606151 3.605088 2.740179 3.626139 18 C 2.533339 6.248207 9.920042 4.310303 5.657856 19 C 6.520822 2.334287 2.339932 4.849482 4.313335 20 C 7.351565 4.101201 2.349931 4.125557 4.584461 21 C 5.790344 3.392156 5.777444 4.213462 1.338810 22 C 1.710648 5.994593 10.105084 5.032835 5.791399 23 C 7.462053 3.583659 1.340236 4.975488 4.846182 24 C 3.971432 7.620106 11.063319 5.105422 6.652001 25 C 6.980128 4.990724 6.150916 4.059325 2.084450 26 C 4.694572 8.703633 12.366145 6.459150 7.753244 27 C 4.960669 8.043591 10.988801 4.842604 6.788743 28 C 6.065311 9.973808 13.458338 7.382760 8.797277 29 C 6.275460 9.401416 12.199083 6.012908 7.957173 30 C 6.748677 10.291676 13.386527 7.194749 8.892223 31 C 8.171827 11.678983 14.637631 8.421796 10.143848 32 H 2.787086 2.395002 6.060331 3.296276 4.033994 33 H 3.246456 3.872095 7.396545 2.523912 2.072987 34 H 3.187819 2.297643 6.431012 3.339879 2.055235 35 H 4.383636 4.977482 6.914042 2.507637 5.180639 36 H 4.818452 3.966363 5.429169 3.089170 5.112809 37 H 3.904404 4.672631 7.045051 3.829797 5.900925 38 H 5.137528 4.527229 6.302861 0.971685 2.524711 39 H 6.391053 4.478771 4.486745 2.327204 3.895448 40 H 6.938645 2.573898 2.603035 5.816912 4.980321 41 H 8.298816 5.180511 2.588855 4.747669 5.409551 42 H 5.650738 2.983335 5.846246 4.864599 2.124040 43 H 2.443325 6.797517 11.061661 6.061793 6.585825 44 H 7.934274 5.983946 6.558323 4.658340 3.122106 45 H 4.424767 8.674021 12.608825 6.943601 7.954190 46 H 4.887253 7.426791 10.065063 3.936409 6.161782 47 H 6.763660 10.827475 14.450311 8.412375 9.684538 48 H 7.095323 9.877970 12.310660 6.184038 8.295858 6 7 8 9 10 6 N 0.000000 7 N 5.198839 0.000000 8 N 7.020823 2.251052 0.000000 9 N 7.587979 10.896026 12.980285 0.000000 10 C 3.202124 2.956909 4.401158 10.330829 0.000000 11 C 2.479684 4.453922 5.823232 10.007770 1.553193 12 C 3.569469 2.420963 3.593908 10.408277 1.543654 13 C 4.633504 3.280799 4.144348 11.748403 1.526167 14 C 2.983773 5.378182 6.879965 10.017012 2.538855 15 C 1.295236 4.926310 6.454635 8.844104 2.525864 16 C 5.503111 4.071131 4.238389 12.865978 2.557921 17 C 5.431917 3.599376 4.516883 12.101850 2.539815 18 C 1.375452 6.061361 7.810315 6.845034 4.386929 19 C 6.825343 4.956484 4.697072 14.149733 3.846064 20 C 6.767491 4.564830 4.950855 13.446931 3.829129 21 C 6.074591 2.197121 1.321026 12.452099 3.520187 22 C 2.309279 6.456147 7.902915 7.753253 4.739911 23 C 7.343907 5.137638 5.014903 14.387321 4.309888 24 C 2.447282 6.827187 8.737170 5.378893 5.499379 25 C 6.504120 1.320324 1.351902 12.044086 4.058119 26 C 3.732311 7.979950 9.798263 4.819974 6.776242 27 C 2.819326 6.699963 8.793354 4.821511 5.572847 28 C 4.862945 8.870197 10.777136 3.501443 7.876725 29 C 4.200415 7.734071 9.868969 3.502682 6.864476 30 C 5.054169 8.763794 10.813490 2.586427 7.919200 31 C 6.446767 9.912975 11.987939 1.159452 9.237685 32 H 3.318800 4.918545 5.903858 10.904256 2.133120 33 H 3.006684 2.716202 4.197513 9.436796 2.150055 34 H 3.968113 3.295735 3.910663 11.010902 2.194298 35 H 2.729939 5.317871 7.083089 9.210858 2.808428 36 H 4.015648 5.452442 6.764213 10.963322 2.750189 37 H 3.224865 6.385279 7.829738 10.063776 3.485145 38 H 3.784790 2.026601 4.126521 9.693028 1.927790 39 H 5.188991 3.550924 4.893501 11.382373 2.707168 40 H 7.567440 5.758916 5.177248 15.001268 4.704414 41 H 7.497463 5.172709 5.591190 13.835716 4.698751 42 H 6.377490 3.221695 2.148369 13.010549 3.915236 43 H 3.348488 7.284605 8.626266 7.724063 5.747390 44 H 7.235578 2.096781 2.144143 12.291049 4.891981 45 H 4.091790 8.341686 9.996559 5.620229 7.056594 46 H 2.437943 5.987125 8.140574 5.638907 4.804183 47 H 5.826122 9.799612 11.639614 3.482222 8.848449 48 H 4.827527 7.910344 10.110135 3.484411 7.200377 11 12 13 14 15 11 C 0.000000 12 C 2.538116 0.000000 13 C 2.515878 2.524537 0.000000 14 C 1.525995 3.890315 3.055128 0.000000 15 C 1.500132 2.874656 3.847683 2.482309 0.000000 16 C 3.167328 3.064762 1.390127 3.842394 4.483574 17 C 3.537071 3.649239 1.391881 3.572246 4.870578 18 C 3.659639 4.393359 5.858643 4.260765 2.213564 19 C 4.437914 4.368740 2.443197 4.853884 5.816018 20 C 4.711667 4.804058 2.431492 4.633495 6.125696 21 C 4.791661 2.523104 3.430497 5.993386 5.374304 22 C 3.902051 4.472970 6.136943 4.769294 2.429361 23 C 5.050023 5.066222 2.783739 5.158392 6.496724 24 C 4.918606 5.531136 6.988591 5.292383 3.573228 25 C 5.582028 3.464547 3.996350 6.491596 6.157883 26 C 6.146371 6.647430 8.277719 6.574551 4.715168 27 C 5.191412 5.816022 7.000353 5.307494 4.107127 28 C 7.332526 7.785978 9.376462 7.635070 5.958941 29 C 6.549422 7.086927 8.265577 6.570387 5.488810 30 C 7.509910 7.982298 9.375591 7.637354 6.286517 31 C 8.881514 9.309772 10.672041 8.935759 7.695060 32 H 1.090534 2.803769 2.631583 2.152721 2.108633 33 H 2.846556 1.088526 3.443398 4.167277 2.624111 34 H 2.715090 1.085610 2.894212 4.193538 3.011294 35 H 2.152509 4.158898 3.518300 1.086936 2.719570 36 H 2.163968 4.222389 2.680094 1.088821 3.432585 37 H 2.157893 4.687424 3.995200 1.088504 2.727686 38 H 3.218059 2.428362 2.677759 3.754855 3.737338 39 H 3.715774 3.897530 2.124824 3.557281 4.884443 40 H 5.155367 5.039554 3.415794 5.645550 6.465893 41 H 5.586499 5.717090 3.413707 5.323331 6.974185 42 H 4.942721 2.859286 3.757199 6.229415 5.513134 43 H 4.933631 5.328574 7.129973 5.814533 3.485343 44 H 6.436691 4.444348 4.777918 7.212475 7.012992 45 H 6.332400 6.797507 8.542656 6.894465 4.842103 46 H 4.536790 5.239742 6.159048 4.532492 3.698933 47 H 8.270063 8.675347 10.356358 8.613387 6.852760 48 H 7.009489 7.537950 8.515754 6.884893 6.117622 16 17 18 19 20 16 C 0.000000 17 C 2.366184 0.000000 18 C 6.616239 6.741665 0.000000 19 C 1.380401 2.780297 7.971018 0.000000 20 C 2.749318 1.388273 8.079829 2.420789 0.000000 21 C 3.405560 4.182507 6.828635 4.132945 4.803360 22 C 6.630677 7.218506 1.368611 7.984606 8.492132 23 C 2.357762 2.379821 8.593600 1.383203 1.381953 24 C 7.882831 7.710551 1.466377 9.226929 9.079650 25 C 4.520117 4.135153 7.343695 5.112421 4.763455 26 C 9.091705 9.063883 2.503036 10.452342 10.431181 27 C 8.075950 7.484488 2.473325 9.365427 8.851213 28 C 10.281082 10.050168 3.768584 11.631963 11.427720 29 C 9.391113 8.645961 3.749665 10.661794 9.999510 30 C 10.420120 9.867934 4.258635 11.731967 11.236867 31 C 11.761776 11.080970 5.685588 13.057538 12.437740 32 H 2.763479 3.828914 4.305127 3.981321 4.795439 33 H 4.117480 4.452385 3.622329 5.439803 5.703064 34 H 2.949041 4.201731 4.641694 4.235747 5.203983 35 H 4.560808 3.782698 4.045615 5.576802 4.942320 36 H 3.386309 2.935022 5.319664 4.161615 3.786829 37 H 4.563734 4.567518 4.304391 5.517614 5.517214 38 H 3.949719 2.843297 4.892223 4.995002 4.151519 39 H 3.343211 1.079673 6.515563 3.859924 2.142743 40 H 2.146560 3.859079 8.635741 1.078833 3.402665 41 H 3.828737 2.159501 8.836367 3.391222 1.079536 42 H 3.348805 4.696177 7.056664 4.013208 5.210678 43 H 7.542567 8.249862 2.210147 8.888138 9.511857 44 H 5.387416 4.647906 8.083272 5.850487 5.157213 45 H 9.214656 9.456028 2.732988 10.581295 10.800579 46 H 7.314082 6.528250 2.658128 8.556204 7.881049 47 H 11.209870 11.076562 4.641389 12.571005 12.453971 48 H 9.727785 8.727068 4.614266 10.940589 10.043212 21 22 23 24 25 21 C 0.000000 22 C 6.792706 0.000000 23 C 4.758238 8.800320 0.000000 24 C 7.881628 2.532299 9.734213 0.000000 25 C 2.087261 7.660361 5.196356 8.111041 0.000000 26 C 8.921348 3.021080 11.034412 1.398855 9.226335 27 C 8.093538 3.762982 9.679354 1.398399 7.981147 28 C 9.996309 4.400242 12.128279 2.417351 10.097821 29 C 9.262562 4.942576 10.904330 2.417845 8.969693 30 C 10.155108 5.203102 12.073912 2.792467 9.984731 31 C 11.406717 6.606728 13.337411 4.219443 11.093119 32 H 4.766132 4.220987 4.828884 5.676949 5.908312 33 H 3.239535 3.781943 6.087619 4.645941 3.881739 34 H 2.641812 4.402210 5.188830 5.923367 4.126906 35 H 6.314385 4.845326 5.704871 4.827439 6.493997 36 H 5.971988 5.788518 4.300012 6.345982 6.423943 37 H 6.862806 4.692277 5.911967 5.336007 7.510236 38 H 3.746821 5.592860 5.040520 5.589698 3.225041 39 H 4.670535 7.183061 3.363117 7.314015 4.216510 40 H 4.583240 8.501552 2.156259 9.955395 5.809084 41 H 5.635436 9.354016 2.136769 9.737437 5.272323 42 H 1.077183 6.818705 4.893923 8.223194 3.143618 43 H 7.507809 1.076260 9.767248 2.938477 8.443469 44 H 3.128148 8.509150 5.720261 8.722551 1.077091 45 H 9.034290 2.724373 11.282943 2.156058 9.559385 46 H 7.492872 4.022960 8.772784 2.138953 7.273628 47 H 10.842076 5.059515 13.117509 3.396996 11.003030 48 H 9.616505 5.880289 11.050232 3.397734 9.105546 26 27 28 29 30 26 C 0.000000 27 C 2.408813 0.000000 28 C 1.381229 2.782058 0.000000 29 C 2.782452 1.382146 2.421061 0.000000 30 C 2.404953 2.404617 1.398785 1.397683 0.000000 31 C 3.709208 3.709572 2.447263 2.446985 1.426976 32 H 6.797319 6.117750 8.058432 7.491976 8.366416 33 H 5.710128 4.967633 6.811425 6.200290 7.026950 34 H 6.928770 6.420024 8.160542 7.732261 8.519475 35 H 6.169463 4.589978 7.096731 5.769635 6.929492 36 H 7.647127 6.280607 8.689456 7.509053 8.633063 37 H 6.506685 5.486835 7.584589 6.725875 7.683976 38 H 6.899509 5.266669 7.758803 6.344086 7.520603 39 H 8.695927 6.909738 9.574244 7.978964 9.259498 40 H 11.123917 10.199867 12.352102 11.523583 12.539799 41 H 11.113834 9.376687 12.035674 10.445038 11.735498 42 H 9.196326 8.592427 10.350855 9.816805 10.637491 43 H 2.913799 4.305283 4.245858 5.303933 5.282968 44 H 9.841634 8.451275 10.611553 9.331004 10.380783 45 H 1.080740 3.393485 2.126030 3.863115 3.379200 46 H 3.382738 1.079792 3.861754 2.141798 3.387827 47 H 2.140493 3.862277 1.080235 3.399082 2.151557 48 H 3.862780 2.141854 3.399174 1.080342 2.150356 31 32 33 34 35 31 C 0.000000 32 H 9.763261 0.000000 33 H 8.343153 3.320814 0.000000 34 H 9.887799 2.562839 1.773018 0.000000 35 H 8.165328 3.051006 4.241342 4.684402 0.000000 36 H 9.902646 2.503117 4.718352 4.514292 1.770827 37 H 8.982640 2.478380 4.893618 4.821727 1.768433 38 H 8.690638 4.022739 2.543212 3.482913 3.451811 39 H 10.404237 4.275652 4.486664 4.652581 3.446356 40 H 13.891907 4.517519 6.118344 4.702881 6.460460 41 H 12.871767 5.764031 6.550556 6.205450 5.488237 42 H 11.935499 4.684389 3.631926 2.540300 6.706319 43 H 6.616419 5.154630 4.596941 5.161624 5.903677 44 H 11.401176 6.842755 4.769065 5.175006 7.103493 45 H 4.571187 6.831501 5.888865 6.913704 6.647628 46 H 4.585794 5.545461 4.505092 5.946459 3.714800 47 H 2.667388 8.935793 7.684954 8.983071 8.119485 48 H 2.666947 8.015187 6.704404 8.283603 5.973252 36 37 38 39 40 36 H 0.000000 37 H 1.767935 0.000000 38 H 3.933334 4.791696 0.000000 39 H 3.056263 4.605083 2.382280 0.000000 40 H 4.984269 6.187014 5.966605 4.938679 0.000000 41 H 4.435402 6.200733 4.706227 2.493695 4.285738 42 H 6.207060 6.987801 4.559276 5.339918 4.227933 43 H 6.830571 5.665978 6.567479 8.234345 9.339208 44 H 7.101118 8.265118 3.742205 4.572639 6.575639 45 H 7.974984 6.743437 7.403531 9.199658 11.165671 46 H 5.432286 4.849651 4.386617 5.898724 9.440950 47 H 9.680359 8.507035 8.775644 10.626555 13.254507 48 H 7.735595 7.114302 6.452982 7.955868 11.858401 41 42 43 44 45 41 H 0.000000 42 H 6.128865 0.000000 43 H 10.392607 7.464231 0.000000 44 H 5.465781 4.156272 9.296007 0.000000 45 H 11.556046 9.188768 2.255250 10.252594 0.000000 46 H 8.360227 8.053773 4.771295 7.715249 4.281172 47 H 13.083478 11.150995 4.695857 11.525279 2.449606 48 H 10.382953 10.258059 6.321069 9.356071 4.943422 46 47 48 46 H 0.000000 47 H 4.941984 0.000000 48 H 2.475046 4.290289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898028 0.0622149 0.0603660 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.1993794954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.1595513945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000329 -0.000964 -0.000429 Rot= 1.000000 0.000229 -0.000021 0.000086 Ang= 0.03 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2308 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2598 2149. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55865956 A.U. after 9 cycles NFock= 9 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 0.000105158 -0.000005379 0.000194764 2 9 0.000034099 0.000009377 -0.000003446 3 9 0.000056897 0.000009761 0.000011980 4 8 0.000116495 0.000102453 0.000077059 5 7 0.000056596 -0.000026331 -0.000268970 6 7 -0.000194387 0.000054319 -0.000076910 7 7 0.000202242 -0.000191719 -0.000095550 8 7 -0.000213926 0.000049817 0.000186002 9 7 0.000122848 0.000071863 -0.000129470 10 6 -0.000056288 0.000319273 -0.000058306 11 6 0.000024497 -0.000196085 0.000090817 12 6 0.000007826 0.000053803 -0.000000679 13 6 -0.000061605 -0.000064246 0.000269475 14 6 -0.000030789 -0.000027338 -0.000042083 15 6 -0.000012099 0.000066585 -0.000150847 16 6 -0.000045031 -0.000034610 -0.000111447 17 6 -0.000177089 -0.000008238 -0.000263345 18 6 0.000071126 -0.000084867 0.000120578 19 6 0.000128906 0.000015163 0.000107739 20 6 0.000124174 0.000032921 -0.000030788 21 6 -0.000161948 0.000126496 0.000056193 22 6 -0.000038193 0.000027774 -0.000104919 23 6 -0.000143138 -0.000025342 -0.000037682 24 6 0.000000328 -0.000028933 0.000118872 25 6 0.000167906 -0.000164938 0.000133258 26 6 0.000066104 -0.000013021 0.000146050 27 6 0.000082825 0.000055539 -0.000293356 28 6 0.000108350 -0.000032061 0.000186469 29 6 -0.000131566 0.000020896 -0.000137523 30 6 -0.000026118 0.000058523 -0.000171843 31 6 -0.000236236 -0.000127755 0.000267023 32 1 -0.000039804 0.000067534 -0.000053996 33 1 -0.000024914 0.000032696 0.000047238 34 1 0.000036925 0.000005148 -0.000044326 35 1 0.000028702 -0.000023069 -0.000060308 36 1 0.000074053 0.000007392 0.000034820 37 1 -0.000014907 0.000037307 -0.000003595 38 1 -0.000071097 -0.000130391 0.000100905 39 1 -0.000045432 0.000013663 0.000031963 40 1 -0.000022496 -0.000009428 0.000025114 41 1 -0.000005845 0.000001074 -0.000039813 42 1 0.000035210 -0.000023835 -0.000048443 43 1 0.000024726 -0.000037898 0.000030596 44 1 0.000013874 -0.000037192 0.000014609 45 1 0.000023117 0.000037033 -0.000038545 46 1 0.000108188 0.000029876 -0.000003759 47 1 -0.000026872 -0.000015346 0.000048347 48 1 -0.000041392 0.000001736 -0.000029921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319273 RMS 0.000102871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298537 RMS 0.000076645 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= -3.34D-06 DEPred=-5.91D-06 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 8.4853D-01 1.1716D-01 Trust test= 5.64D-01 RLast= 3.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00167 0.00359 0.00425 0.00484 0.00794 Eigenvalues --- 0.01017 0.01177 0.01321 0.01522 0.01682 Eigenvalues --- 0.01726 0.01743 0.01786 0.01840 0.02026 Eigenvalues --- 0.02114 0.02121 0.02182 0.02189 0.02211 Eigenvalues --- 0.02224 0.02227 0.02235 0.02239 0.02257 Eigenvalues --- 0.02261 0.02284 0.02286 0.02313 0.02319 Eigenvalues --- 0.02330 0.02345 0.02438 0.02524 0.02574 Eigenvalues --- 0.02608 0.02728 0.03703 0.03931 0.04829 Eigenvalues --- 0.05329 0.05499 0.05670 0.05749 0.05773 Eigenvalues --- 0.06029 0.06659 0.07706 0.09206 0.12736 Eigenvalues --- 0.15097 0.15851 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16014 0.16045 0.16307 0.16761 Eigenvalues --- 0.17259 0.18124 0.18580 0.21999 0.22312 Eigenvalues --- 0.22382 0.22504 0.23289 0.23648 0.23984 Eigenvalues --- 0.24078 0.24362 0.24654 0.24915 0.24969 Eigenvalues --- 0.24992 0.25000 0.25001 0.25385 0.26315 Eigenvalues --- 0.27449 0.27794 0.29002 0.29443 0.29865 Eigenvalues --- 0.30561 0.32324 0.33140 0.33369 0.34761 Eigenvalues --- 0.34939 0.34974 0.35056 0.35307 0.35456 Eigenvalues --- 0.35810 0.35925 0.35937 0.36003 0.36038 Eigenvalues --- 0.36090 0.36148 0.36225 0.36348 0.36476 Eigenvalues --- 0.36536 0.40176 0.41529 0.42153 0.42883 Eigenvalues --- 0.43448 0.43964 0.45791 0.46223 0.46568 Eigenvalues --- 0.47312 0.47675 0.47957 0.48033 0.48370 Eigenvalues --- 0.48526 0.48816 0.49396 0.50630 0.52600 Eigenvalues --- 0.53260 0.54306 0.55677 0.57389 0.61071 Eigenvalues --- 0.65532 0.65658 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.40873325D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25984 0.18105 -0.24330 0.02762 -0.15491 RFO-DIIS coefs: 0.00733 -0.07762 Iteration 1 RMS(Cart)= 0.01176440 RMS(Int)= 0.00002642 Iteration 2 RMS(Cart)= 0.00005128 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29351 0.00018 -0.00054 0.00059 0.00005 3.29355 R2 3.23266 -0.00005 -0.00008 -0.00005 -0.00013 3.23253 R3 2.55497 0.00000 -0.00029 0.00009 -0.00020 2.55477 R4 2.53268 -0.00006 0.00035 -0.00021 0.00014 2.53282 R5 2.65792 -0.00012 0.00038 -0.00035 0.00003 2.65794 R6 1.83622 -0.00012 0.00010 -0.00014 -0.00004 1.83618 R7 2.55190 -0.00021 0.00020 -0.00032 -0.00012 2.55178 R8 2.73122 -0.00026 0.00045 -0.00053 -0.00008 2.73115 R9 2.52998 0.00015 -0.00033 0.00032 -0.00002 2.52997 R10 2.44764 -0.00002 0.00022 -0.00012 0.00010 2.44774 R11 2.59923 0.00015 -0.00007 0.00021 0.00014 2.59937 R12 2.49505 -0.00001 -0.00005 0.00002 -0.00004 2.49502 R13 2.49638 -0.00011 0.00033 -0.00026 0.00007 2.49645 R14 2.55473 0.00019 -0.00007 0.00020 0.00013 2.55485 R15 2.19105 0.00018 -0.00003 0.00009 0.00007 2.19111 R16 2.93511 0.00008 -0.00016 0.00023 0.00007 2.93518 R17 2.91708 -0.00014 0.00025 -0.00048 -0.00023 2.91685 R18 2.88404 0.00017 -0.00017 0.00048 0.00030 2.88434 R19 2.88371 0.00005 -0.00003 0.00016 0.00012 2.88384 R20 2.83484 0.00001 0.00011 -0.00004 0.00007 2.83491 R21 2.06081 -0.00004 -0.00006 -0.00005 -0.00010 2.06071 R22 2.05702 -0.00001 -0.00000 -0.00001 -0.00001 2.05700 R23 2.05151 -0.00005 0.00006 -0.00011 -0.00006 2.05145 R24 2.62696 -0.00009 0.00025 -0.00021 0.00004 2.62700 R25 2.63027 0.00027 -0.00034 0.00050 0.00016 2.63044 R26 2.05401 0.00005 -0.00011 0.00012 0.00001 2.05402 R27 2.05757 -0.00008 0.00008 -0.00020 -0.00012 2.05745 R28 2.05697 -0.00004 0.00002 -0.00008 -0.00006 2.05691 R29 2.60858 -0.00008 0.00008 -0.00014 -0.00007 2.60851 R30 2.62346 -0.00007 0.00019 -0.00014 0.00005 2.62351 R31 2.04029 -0.00005 0.00004 -0.00011 -0.00007 2.04021 R32 2.58630 -0.00005 0.00009 -0.00010 -0.00001 2.58629 R33 2.77105 0.00006 0.00002 0.00012 0.00014 2.77119 R34 2.61388 0.00010 -0.00006 0.00018 0.00012 2.61399 R35 2.03870 0.00003 -0.00003 0.00007 0.00005 2.03875 R36 2.61151 0.00009 -0.00019 0.00018 -0.00001 2.61150 R37 2.04003 0.00004 -0.00004 0.00009 0.00005 2.04007 R38 2.03558 -0.00005 0.00004 -0.00010 -0.00005 2.03553 R39 2.03384 0.00004 -0.00004 0.00008 0.00005 2.03388 R40 2.64345 0.00010 0.00005 0.00012 0.00017 2.64362 R41 2.64259 0.00030 -0.00016 0.00050 0.00034 2.64293 R42 2.03541 -0.00003 0.00006 -0.00009 -0.00003 2.03538 R43 2.61014 -0.00008 -0.00002 -0.00011 -0.00013 2.61002 R44 2.04230 -0.00005 0.00002 -0.00008 -0.00006 2.04224 R45 2.61188 -0.00015 0.00011 -0.00025 -0.00015 2.61173 R46 2.04051 -0.00009 0.00002 -0.00018 -0.00015 2.04036 R47 2.64332 0.00020 -0.00007 0.00032 0.00025 2.64357 R48 2.04135 0.00000 -0.00001 0.00002 0.00001 2.04136 R49 2.64124 0.00010 -0.00006 0.00014 0.00008 2.64131 R50 2.04155 0.00003 -0.00002 0.00006 0.00004 2.04160 R51 2.69659 -0.00017 0.00008 -0.00030 -0.00022 2.69637 A1 1.56039 -0.00001 0.00022 -0.00015 0.00008 1.56047 A2 1.86550 -0.00024 0.00034 -0.00102 -0.00068 1.86483 A3 2.09346 -0.00025 0.00038 -0.00051 -0.00013 2.09333 A4 1.91241 0.00018 -0.00005 0.00037 0.00033 1.91273 A5 2.26798 0.00008 -0.00027 0.00020 -0.00008 2.26790 A6 1.95344 -0.00003 -0.00003 -0.00002 -0.00005 1.95340 A7 1.79076 -0.00021 0.00043 -0.00075 -0.00032 1.79044 A8 1.79207 -0.00019 0.00051 -0.00068 -0.00018 1.79189 A9 1.87227 0.00003 -0.00033 0.00007 -0.00026 1.87201 A10 1.89719 -0.00009 0.00015 -0.00044 -0.00029 1.89690 A11 1.92864 0.00009 -0.00024 0.00112 0.00088 1.92951 A12 1.92135 0.00002 0.00073 -0.00044 0.00029 1.92164 A13 1.91237 -0.00006 0.00035 -0.00021 0.00014 1.91251 A14 1.93111 0.00002 -0.00065 -0.00009 -0.00074 1.93037 A15 1.93866 0.00008 -0.00032 0.00027 -0.00006 1.93860 A16 1.94819 -0.00003 0.00033 -0.00037 -0.00004 1.94815 A17 1.85459 -0.00006 0.00062 -0.00058 0.00003 1.85462 A18 1.92379 -0.00005 0.00028 -0.00028 0.00000 1.92380 A19 1.91282 0.00000 -0.00062 0.00039 -0.00023 1.91258 A20 1.88354 0.00006 -0.00029 0.00059 0.00030 1.88385 A21 1.92919 -0.00027 0.00027 -0.00096 -0.00069 1.92850 A22 1.90210 0.00000 -0.00009 -0.00005 -0.00014 1.90196 A23 1.88055 0.00015 -0.00043 0.00044 0.00000 1.88055 A24 1.89012 0.00012 0.00047 0.00040 0.00087 1.89099 A25 1.95412 0.00005 -0.00022 0.00012 -0.00009 1.95403 A26 1.90720 -0.00005 0.00000 0.00005 0.00005 1.90725 A27 2.13844 -0.00013 -0.00020 -0.00036 -0.00056 2.13789 A28 2.11075 0.00017 0.00002 0.00053 0.00054 2.11130 A29 2.03399 -0.00004 0.00018 -0.00017 0.00001 2.03400 A30 1.91621 0.00008 0.00022 0.00030 0.00052 1.91673 A31 1.93013 -0.00001 -0.00012 -0.00001 -0.00013 1.93000 A32 1.92203 -0.00003 0.00001 -0.00018 -0.00017 1.92186 A33 1.90163 -0.00002 -0.00005 0.00003 -0.00002 1.90161 A34 1.89826 -0.00002 -0.00006 -0.00006 -0.00012 1.89813 A35 1.89506 0.00001 0.00000 -0.00007 -0.00007 1.89499 A36 1.98691 -0.00001 -0.00005 -0.00000 -0.00005 1.98686 A37 2.11715 0.00009 -0.00013 0.00030 0.00017 2.11732 A38 2.17911 -0.00008 0.00018 -0.00030 -0.00012 2.17899 A39 2.07531 -0.00008 0.00017 -0.00023 -0.00007 2.07525 A40 2.04830 0.00001 0.00007 0.00003 0.00010 2.04840 A41 2.15955 0.00006 -0.00023 0.00020 -0.00003 2.15951 A42 2.12917 0.00000 -0.00000 0.00003 0.00003 2.12920 A43 2.05980 0.00001 0.00034 -0.00008 0.00025 2.06006 A44 2.09419 -0.00001 -0.00034 0.00005 -0.00029 2.09391 A45 2.00031 0.00000 0.00004 -0.00002 0.00002 2.00033 A46 2.07451 0.00013 0.00009 0.00028 0.00037 2.07488 A47 2.20836 -0.00013 -0.00012 -0.00027 -0.00039 2.20797 A48 2.04398 0.00000 -0.00002 0.00002 0.00000 2.04398 A49 2.11354 -0.00000 -0.00005 0.00002 -0.00003 2.11351 A50 2.12566 -0.00000 0.00007 -0.00004 0.00003 2.12569 A51 2.06690 -0.00002 -0.00012 0.00001 -0.00011 2.06679 A52 2.12238 0.00001 -0.00008 0.00003 -0.00005 2.12233 A53 2.09390 0.00002 0.00021 -0.00004 0.00017 2.09407 A54 1.92601 -0.00001 -0.00027 0.00015 -0.00012 1.92589 A55 2.14177 -0.00004 0.00058 -0.00033 0.00025 2.14201 A56 2.21538 0.00004 -0.00031 0.00018 -0.00013 2.21525 A57 1.92371 0.00005 -0.00018 0.00018 0.00000 1.92371 A58 2.10827 -0.00004 -0.00002 -0.00010 -0.00012 2.10815 A59 2.25120 -0.00002 0.00021 -0.00008 0.00012 2.25132 A60 2.06719 0.00001 -0.00013 0.00006 -0.00007 2.06712 A61 2.08321 0.00000 -0.00006 0.00004 -0.00002 2.08319 A62 2.13278 -0.00001 0.00020 -0.00010 0.00010 2.13288 A63 2.12475 -0.00016 0.00003 -0.00041 -0.00037 2.12438 A64 2.08344 0.00012 0.00013 0.00023 0.00036 2.08380 A65 2.07500 0.00004 -0.00016 0.00018 0.00002 2.07501 A66 2.00331 0.00022 -0.00060 0.00089 0.00029 2.00360 A67 2.12347 -0.00013 0.00026 -0.00053 -0.00027 2.12320 A68 2.15639 -0.00009 0.00035 -0.00036 -0.00001 2.15638 A69 2.10845 -0.00003 0.00009 -0.00013 -0.00004 2.10842 A70 2.09898 0.00004 0.00004 0.00015 0.00019 2.09917 A71 2.07572 -0.00001 -0.00012 -0.00002 -0.00014 2.07558 A72 2.10859 0.00001 0.00009 0.00002 0.00011 2.10870 A73 2.07299 0.00006 0.00009 0.00022 0.00031 2.07329 A74 2.10160 -0.00007 -0.00018 -0.00024 -0.00041 2.10119 A75 2.09062 -0.00007 0.00005 -0.00017 -0.00012 2.09050 A76 2.10019 -0.00003 -0.00005 -0.00014 -0.00019 2.10000 A77 2.09236 0.00009 -0.00000 0.00032 0.00031 2.09268 A78 2.09038 -0.00010 0.00004 -0.00030 -0.00026 2.09012 A79 2.10094 0.00001 -0.00006 -0.00001 -0.00007 2.10087 A80 2.09187 0.00009 0.00001 0.00031 0.00032 2.09220 A81 2.09332 0.00015 -0.00011 0.00041 0.00030 2.09362 A82 2.09445 -0.00011 0.00013 -0.00023 -0.00010 2.09436 A83 2.09541 -0.00004 -0.00002 -0.00018 -0.00020 2.09521 A84 3.14005 0.00015 0.00082 -0.00079 0.00003 3.14008 A85 3.14219 -0.00002 0.00015 -0.00068 -0.00054 3.14165 D1 0.00557 -0.00001 0.00006 -0.00014 -0.00008 0.00549 D2 -3.12970 -0.00003 0.00022 -0.00102 -0.00079 -3.13049 D3 -0.00484 -0.00000 0.00015 -0.00031 -0.00016 -0.00500 D4 3.13359 0.00002 0.00021 0.00066 0.00086 3.13445 D5 -2.88750 -0.00002 -0.00218 0.00120 -0.00099 -2.88849 D6 -0.81041 -0.00003 -0.00142 0.00047 -0.00095 -0.81136 D7 1.31189 -0.00000 -0.00228 0.00078 -0.00150 1.31039 D8 3.02390 0.00004 -0.00008 0.00128 0.00120 3.02510 D9 0.01461 0.00002 -0.00050 0.00087 0.00038 0.01498 D10 -1.01120 -0.00001 0.00266 -0.00079 0.00187 -1.00933 D11 1.06407 -0.00002 0.00334 -0.00091 0.00244 1.06651 D12 3.13167 -0.00000 0.00304 -0.00063 0.00241 3.13409 D13 1.96755 0.00001 0.00321 -0.00029 0.00292 1.97047 D14 -2.24036 0.00000 0.00389 -0.00041 0.00348 -2.23688 D15 -0.17276 0.00002 0.00359 -0.00013 0.00346 -0.16930 D16 -0.02111 -0.00002 0.00057 -0.00082 -0.00025 -0.02136 D17 3.12720 -0.00002 0.00097 -0.00045 0.00051 3.12771 D18 -3.01306 -0.00001 0.00004 -0.00121 -0.00118 -3.01424 D19 0.13525 -0.00001 0.00043 -0.00085 -0.00042 0.13483 D20 -0.00460 0.00002 -0.00026 0.00055 0.00029 -0.00431 D21 3.13040 0.00004 -0.00043 0.00146 0.00103 3.13144 D22 0.00074 -0.00002 0.00038 -0.00081 -0.00042 0.00031 D23 -3.13664 -0.00002 -0.00069 -0.00036 -0.00105 -3.13769 D24 -0.00380 -0.00002 0.00029 -0.00068 -0.00040 -0.00420 D25 3.13199 0.00000 0.00014 0.00006 0.00019 3.13218 D26 0.01736 0.00000 -0.00036 0.00036 -0.00000 0.01735 D27 -3.13131 0.00000 -0.00077 -0.00003 -0.00080 -3.13211 D28 -0.00831 0.00001 0.00004 0.00022 0.00026 -0.00805 D29 3.13921 -0.00002 0.00019 -0.00053 -0.00034 3.13887 D30 -0.92223 -0.00005 -0.00489 -0.00047 -0.00536 -0.92759 D31 1.23251 -0.00008 -0.00453 -0.00090 -0.00543 1.22708 D32 -3.00147 -0.00006 -0.00433 -0.00073 -0.00507 -3.00654 D33 -2.98369 0.00004 -0.00528 0.00026 -0.00502 -2.98871 D34 -0.82895 0.00000 -0.00492 -0.00017 -0.00509 -0.83404 D35 1.22025 0.00002 -0.00472 -0.00000 -0.00473 1.21552 D36 1.17197 0.00003 -0.00517 0.00079 -0.00438 1.16759 D37 -2.95648 -0.00000 -0.00481 0.00037 -0.00444 -2.96092 D38 -0.90728 0.00002 -0.00462 0.00053 -0.00408 -0.91136 D39 1.28902 -0.00005 -0.00276 0.00008 -0.00267 1.28635 D40 -0.79352 0.00004 -0.00309 0.00047 -0.00263 -0.79614 D41 -2.89742 -0.00001 -0.00327 0.00007 -0.00320 -2.90063 D42 -2.94814 -0.00006 -0.00265 -0.00034 -0.00299 -2.95112 D43 1.25251 0.00003 -0.00299 0.00004 -0.00294 1.24957 D44 -0.85139 -0.00002 -0.00316 -0.00036 -0.00352 -0.85491 D45 -0.83177 -0.00011 -0.00215 -0.00096 -0.00311 -0.83488 D46 -2.91431 -0.00002 -0.00249 -0.00058 -0.00306 -2.91737 D47 1.26497 -0.00007 -0.00266 -0.00098 -0.00364 1.26133 D48 -3.03823 0.00002 -0.00336 -0.00041 -0.00377 -3.04200 D49 0.10271 0.00003 -0.00428 0.00014 -0.00413 0.09858 D50 1.18557 -0.00003 -0.00304 -0.00103 -0.00407 1.18149 D51 -1.95667 -0.00002 -0.00395 -0.00048 -0.00443 -1.96111 D52 -0.93610 -0.00003 -0.00376 -0.00029 -0.00404 -0.94014 D53 2.20484 -0.00002 -0.00467 0.00027 -0.00441 2.20044 D54 1.12647 0.00001 -0.00059 0.00031 -0.00028 1.12620 D55 -0.97249 -0.00001 -0.00059 0.00009 -0.00050 -0.97299 D56 -3.06703 0.00001 -0.00052 0.00031 -0.00021 -3.06724 D57 -1.04217 0.00003 -0.00097 0.00079 -0.00018 -1.04235 D58 -3.14113 0.00001 -0.00098 0.00057 -0.00041 -3.14154 D59 1.04751 0.00003 -0.00091 0.00078 -0.00012 1.04739 D60 -3.11273 -0.00002 -0.00041 -0.00001 -0.00041 -3.11314 D61 1.07150 -0.00003 -0.00041 -0.00023 -0.00064 1.07086 D62 -1.02304 -0.00001 -0.00034 -0.00001 -0.00035 -1.02339 D63 1.85185 -0.00003 -0.00726 0.00073 -0.00653 1.84532 D64 -1.28269 -0.00004 -0.00707 -0.00025 -0.00732 -1.29001 D65 -2.26820 0.00001 -0.00724 0.00061 -0.00663 -2.27483 D66 0.88044 -0.00001 -0.00706 -0.00036 -0.00742 0.87303 D67 -0.17981 0.00002 -0.00801 0.00128 -0.00672 -0.18654 D68 2.96883 0.00000 -0.00783 0.00031 -0.00752 2.96131 D69 0.00496 0.00001 -0.00103 0.00039 -0.00065 0.00431 D70 3.13843 0.00000 -0.00076 0.00023 -0.00053 3.13790 D71 -3.13602 0.00000 -0.00015 -0.00014 -0.00030 -3.13631 D72 -0.00254 -0.00001 0.00012 -0.00030 -0.00018 -0.00272 D73 -3.14007 -0.00001 0.00095 -0.00048 0.00047 -3.13960 D74 0.00838 -0.00002 0.00114 -0.00069 0.00045 0.00883 D75 0.00092 0.00000 0.00009 0.00004 0.00013 0.00104 D76 -3.13383 -0.00001 0.00029 -0.00017 0.00011 -3.13371 D77 3.13589 0.00000 -0.00001 0.00021 0.00020 3.13608 D78 -0.00272 -0.00000 -0.00001 0.00008 0.00007 -0.00265 D79 0.00230 0.00001 -0.00028 0.00036 0.00008 0.00238 D80 -3.13631 0.00001 -0.00028 0.00023 -0.00004 -3.13635 D81 0.00081 0.00000 -0.00013 0.00014 0.00002 0.00083 D82 -3.14082 0.00000 -0.00018 0.00011 -0.00008 -3.14089 D83 3.13542 0.00001 -0.00032 0.00035 0.00003 3.13545 D84 -0.00621 0.00001 -0.00038 0.00032 -0.00006 -0.00627 D85 0.00345 0.00002 -0.00033 0.00069 0.00036 0.00380 D86 -3.13465 -0.00001 -0.00039 -0.00038 -0.00077 -3.13542 D87 3.14044 0.00001 0.00084 0.00020 0.00104 3.14148 D88 0.00235 -0.00002 0.00078 -0.00087 -0.00009 0.00226 D89 -3.03187 -0.00005 -0.00402 -0.00227 -0.00630 -3.03817 D90 0.10951 -0.00005 -0.00418 -0.00218 -0.00637 0.10314 D91 0.11449 -0.00004 -0.00524 -0.00176 -0.00701 0.10749 D92 -3.02732 -0.00004 -0.00540 -0.00167 -0.00707 -3.03439 D93 -3.14121 -0.00000 0.00020 -0.00014 0.00005 -3.14115 D94 -0.00039 -0.00000 0.00023 -0.00016 0.00008 -0.00032 D95 -0.00262 0.00000 0.00020 -0.00002 0.00018 -0.00244 D96 3.13820 -0.00000 0.00023 -0.00003 0.00020 3.13840 D97 3.13972 -0.00000 -0.00000 -0.00010 -0.00010 3.13961 D98 -0.00109 -0.00000 -0.00004 -0.00008 -0.00012 -0.00121 D99 -0.00184 -0.00000 0.00005 -0.00006 -0.00001 -0.00185 D100 3.14054 0.00000 0.00001 -0.00004 -0.00003 3.14050 D101 -3.13778 -0.00000 -0.00046 0.00003 -0.00043 -3.13820 D102 0.01205 -0.00001 -0.00074 -0.00022 -0.00096 0.01109 D103 0.00403 -0.00000 -0.00030 -0.00006 -0.00036 0.00367 D104 -3.12933 -0.00001 -0.00058 -0.00031 -0.00089 -3.13022 D105 3.13886 0.00000 0.00042 0.00001 0.00043 3.13929 D106 -0.00092 0.00000 0.00026 0.00003 0.00029 -0.00062 D107 -0.00295 0.00000 0.00027 0.00010 0.00037 -0.00258 D108 3.14047 0.00000 0.00010 0.00012 0.00023 3.14069 D109 -0.00252 0.00000 0.00013 -0.00001 0.00012 -0.00240 D110 -3.13989 -0.00000 -0.00003 -0.00005 -0.00009 -3.13998 D111 3.13095 0.00001 0.00040 0.00024 0.00064 3.13159 D112 -0.00643 0.00001 0.00024 0.00020 0.00044 -0.00599 D113 0.00037 -0.00000 -0.00007 -0.00006 -0.00013 0.00024 D114 -3.14011 -0.00000 -0.00012 -0.00010 -0.00021 -3.14032 D115 3.14011 -0.00000 0.00010 -0.00009 0.00002 3.14012 D116 -0.00037 -0.00000 0.00005 -0.00012 -0.00007 -0.00044 D117 -0.00013 0.00000 0.00008 0.00005 0.00013 -0.00000 D118 -3.13978 0.00000 0.00005 0.00004 0.00009 -3.13969 D119 3.13727 0.00000 0.00024 0.00009 0.00033 3.13760 D120 -0.00238 0.00000 0.00021 0.00008 0.00029 -0.00209 D121 0.00120 -0.00000 -0.00011 -0.00001 -0.00012 0.00107 D122 3.14084 -0.00000 -0.00008 -0.00000 -0.00008 3.14076 D123 -3.14150 0.00000 -0.00006 0.00002 -0.00004 -3.14154 D124 -0.00186 0.00000 -0.00003 0.00003 0.00000 -0.00186 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.058857 0.000006 NO RMS Displacement 0.011757 0.000004 NO Predicted change in Energy=-2.420552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747606 -1.557701 2.607118 2 9 0 -3.557895 -0.957580 1.730201 3 9 0 -6.920665 -0.957905 -1.515631 4 8 0 -0.779371 0.317632 -1.207577 5 7 0 -2.189703 1.987700 0.809382 6 7 0 1.565402 -1.043019 0.239313 7 7 0 -1.979474 2.726208 -0.301402 8 7 0 -3.805455 3.456222 0.794605 9 7 0 8.660688 0.768206 -1.751074 10 6 0 -1.502856 -0.183785 -0.110556 11 6 0 -0.862829 -1.543858 0.280712 12 6 0 -1.382253 0.815458 1.059682 13 6 0 -2.966812 -0.396674 -0.486308 14 6 0 -0.775100 -2.475928 -0.924447 15 6 0 0.493804 -1.360219 0.894169 16 6 0 -3.928888 -0.775119 0.443044 17 6 0 -3.403792 -0.216215 -1.795526 18 6 0 2.658761 -0.931928 1.066533 19 6 0 -5.259594 -0.970509 0.132479 20 6 0 -4.730387 -0.401721 -2.160379 21 6 0 -3.287108 2.425876 1.438740 22 6 0 2.400264 -1.174292 2.388473 23 6 0 -5.634682 -0.775885 -1.184660 24 6 0 3.955098 -0.572639 0.482661 25 6 0 -2.973532 3.594259 -0.262122 26 6 0 5.127754 -0.562232 1.245430 27 6 0 4.026911 -0.230934 -0.871628 28 6 0 6.338213 -0.216885 0.676981 29 6 0 5.232722 0.115101 -1.451619 30 6 0 6.397029 0.124529 -0.678360 31 6 0 7.645419 0.479804 -1.271007 32 1 0 -1.516070 -1.982856 1.035499 33 1 0 -0.339731 1.115959 1.147551 34 1 0 -1.710661 0.381866 1.999167 35 1 0 -0.102056 -2.055572 -1.667248 36 1 0 -1.756991 -2.613249 -1.374359 37 1 0 -0.394840 -3.448795 -0.618344 38 1 0 -1.022238 1.253817 -1.300896 39 1 0 -2.675063 0.070618 -2.538687 40 1 0 -5.971770 -1.259815 0.889475 41 1 0 -5.062261 -0.260615 -3.177924 42 1 0 -3.656893 1.976931 2.345365 43 1 0 3.075039 -1.147042 3.226522 44 1 0 -3.093773 4.350473 -1.019603 45 1 0 5.099742 -0.832618 2.291391 46 1 0 3.121023 -0.240307 -1.459041 47 1 0 7.239197 -0.212895 1.272910 48 1 0 5.279667 0.378951 -2.498218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434689 0.000000 3 F 8.726924 4.673719 0.000000 4 O 4.516684 4.239918 6.279920 0.000000 5 N 4.942621 3.375579 6.038566 2.974271 0.000000 6 N 2.557380 5.336499 8.666049 3.072917 4.859119 7 N 5.852207 4.493230 6.281912 2.839479 1.350344 8 N 7.011062 4.518658 5.875904 4.797569 2.183445 9 N 9.328480 12.821520 15.678439 9.466420 11.214904 10 C 3.786552 2.865368 5.650323 1.406523 2.456296 11 C 2.829463 3.115786 6.345673 2.384767 3.809460 12 C 3.544395 2.885599 6.360116 2.398284 1.445260 13 C 4.971335 2.361547 4.124008 2.411506 2.822756 14 C 3.953951 4.134790 6.357819 2.807874 4.993119 15 C 1.742874 4.156601 7.806622 2.975482 4.291498 16 C 5.212029 1.351924 3.580580 3.719962 3.285139 17 C 6.198142 3.606123 3.605113 2.741946 3.621713 18 C 2.533280 6.252034 9.921374 4.307404 5.665505 19 C 6.523426 2.334236 2.339997 4.850511 4.316645 20 C 7.353484 4.101259 2.349970 4.127448 4.580817 21 C 5.789034 3.406766 5.777632 4.211465 1.338801 22 C 1.710581 5.998329 10.107848 5.026679 5.793058 23 C 7.464745 3.583639 1.340308 4.976982 4.845770 24 C 3.971356 7.625589 11.064530 5.105358 6.664882 25 C 6.972955 5.003006 6.154132 4.055184 2.084117 26 C 4.693704 8.708147 12.367071 6.456433 7.761280 27 C 4.961435 8.051510 10.990571 4.849137 6.811345 28 C 6.064495 9.979522 13.459365 7.382226 8.809260 29 C 6.275977 9.410079 12.200831 6.020452 7.981926 30 C 6.748352 10.299158 13.387818 7.198477 8.911607 31 C 8.171360 11.687069 14.638909 8.426589 10.165205 32 H 2.788363 2.388065 6.063699 3.296417 4.033637 33 H 3.234361 3.872419 7.396090 2.525319 2.072845 34 H 3.189765 2.297550 6.425958 3.339856 2.055182 35 H 4.386343 4.969011 6.908060 2.510408 5.180734 36 H 4.820721 3.952566 5.424357 3.094127 5.111232 37 H 3.909607 4.661194 7.042446 3.831583 5.900458 38 H 5.129284 4.528508 6.303116 0.971666 2.520879 39 H 6.391040 4.478838 4.486607 2.329489 3.888488 40 H 6.941833 2.573899 2.603092 5.817816 4.985660 41 H 8.300825 5.180595 2.589034 4.749715 5.404177 42 H 5.653472 2.999930 5.845747 4.863826 2.124149 43 H 2.443205 6.802257 11.065166 6.054997 6.586857 44 H 7.925643 5.996020 6.562776 4.653558 3.121735 45 H 4.423406 8.676707 12.609493 6.937566 7.955284 46 H 4.888996 7.435973 10.067455 3.948114 6.189795 47 H 6.762349 10.832399 14.451045 8.410214 9.693380 48 H 7.096102 9.887788 12.312626 6.195276 8.325849 6 7 8 9 10 6 N 0.000000 7 N 5.202459 0.000000 8 N 7.028344 2.251301 0.000000 9 N 7.588495 10.915510 13.004254 0.000000 10 C 3.205448 2.954935 4.401241 10.339014 0.000000 11 C 2.479689 4.451878 5.824425 10.008555 1.553230 12 C 3.579889 2.420783 3.593857 10.428961 1.543531 13 C 4.635218 3.280460 4.145946 11.753949 1.526328 14 C 2.980858 5.375958 6.879578 10.012082 2.538892 15 C 1.295289 4.923959 6.456906 8.844518 2.525890 16 C 5.504588 4.075991 4.247714 12.872195 2.557690 17 C 5.432961 3.594293 4.511863 12.104658 2.540420 18 C 1.375525 6.063533 7.817665 6.844888 4.389113 19 C 6.826217 4.961164 4.706259 14.154333 3.845917 20 C 6.768068 4.561497 4.946832 13.448314 3.829651 21 C 6.084300 2.197316 1.321062 12.476883 3.520540 22 C 2.309355 6.452243 7.905253 7.752551 4.739262 23 C 7.344404 5.138613 5.017399 14.389671 4.310020 24 C 2.447677 6.834932 8.749583 5.378663 5.503851 25 C 6.508279 1.320306 1.351970 12.064768 4.057028 26 C 3.732799 7.982432 9.805786 4.819825 6.778415 27 C 2.820053 6.719115 8.815748 4.821161 5.582095 28 C 4.863515 8.877102 10.788862 3.501391 7.880588 29 C 4.201159 7.756072 9.894305 3.502451 6.874286 30 C 5.054692 8.779330 10.833304 2.586346 7.926263 31 C 6.447222 9.931014 12.010343 1.159487 9.245428 32 H 3.318535 4.917045 5.906173 10.904115 2.133138 33 H 3.019207 2.716822 4.196742 9.462055 2.150587 34 H 3.982457 3.295575 3.910345 11.035326 2.194100 35 H 2.727755 5.315605 7.082073 9.206868 2.808758 36 H 4.013459 5.450737 6.763067 10.959206 2.750287 37 H 3.219609 6.382960 7.829941 10.053296 3.485088 38 H 3.787291 2.020699 4.121651 9.705541 1.927330 39 H 5.190280 3.541390 4.883742 11.384472 2.708248 40 H 7.568267 5.765847 5.190658 15.006471 4.704157 41 H 7.497705 5.167114 5.583496 13.835234 4.699363 42 H 6.389672 3.221882 2.148308 13.037048 3.916646 43 H 3.348619 7.279864 8.628178 7.722959 5.746397 44 H 7.237577 2.096595 2.144185 12.309957 4.890488 45 H 4.092293 8.336853 9.996852 5.620008 7.055823 46 H 2.438997 6.012937 8.168191 5.638285 4.816832 47 H 5.826610 9.803095 11.647984 3.482481 8.850893 48 H 4.828234 7.939190 10.141583 3.484400 7.212504 11 12 13 14 15 11 C 0.000000 12 C 2.538300 0.000000 13 C 2.516166 2.523921 0.000000 14 C 1.526060 3.890839 3.052682 0.000000 15 C 1.500169 2.877595 3.848376 2.482396 0.000000 16 C 3.165126 3.065213 1.390146 3.835253 4.483978 17 C 3.539759 3.647354 1.391966 3.574228 4.871803 18 C 3.659723 4.402635 5.860451 4.259030 2.213635 19 C 4.436467 4.368427 2.443160 4.847068 5.816668 20 C 4.713959 4.802117 2.431612 4.634022 6.127084 21 C 4.793427 2.523015 3.431499 5.993540 5.378324 22 C 3.902181 4.475738 6.137961 4.769972 2.429425 23 C 5.050513 5.064840 2.783708 5.154939 6.497793 24 C 4.918991 5.545005 6.991616 5.289351 3.573538 25 C 5.581217 3.464256 3.997230 6.489911 6.156808 26 C 6.146655 6.656780 8.279392 6.573757 4.715259 27 C 5.192419 5.838146 7.006290 5.301141 4.108062 28 C 7.333000 7.798575 9.379182 7.633286 5.959152 29 C 6.550486 7.110206 8.272007 6.563937 5.489685 30 C 7.510585 8.000962 9.380302 7.632979 6.286922 31 C 8.882192 9.329718 10.677238 8.930935 7.695406 32 H 1.090480 2.801616 2.633728 2.152568 2.108849 33 H 2.845991 1.088519 3.443705 4.169457 2.624964 34 H 2.716674 1.085580 2.891647 4.194017 3.019196 35 H 2.152946 4.161474 3.514739 1.086941 2.720188 36 H 2.163881 4.221494 2.676846 1.088756 3.432548 37 H 2.157800 4.687708 3.993484 1.088470 2.727551 38 H 3.217744 2.427776 2.677507 3.756832 3.734953 39 H 3.720179 3.895434 2.125027 3.563780 4.886053 40 H 5.152916 5.039782 3.415782 5.636899 6.466355 41 H 5.589643 5.714692 3.413828 5.325929 6.975739 42 H 4.946265 2.859368 3.758800 6.230919 5.520038 43 H 4.933768 5.330483 7.131068 5.815501 3.485411 44 H 6.435143 4.443991 4.778695 7.210066 7.010366 45 H 6.332531 6.800700 8.542538 6.896075 4.842031 46 H 4.538399 5.266697 6.167041 4.523667 3.700551 47 H 8.270354 8.685181 10.358148 8.612702 6.852746 48 H 7.010699 7.565075 8.523719 6.876575 6.118618 16 17 18 19 20 16 C 0.000000 17 C 2.366283 0.000000 18 C 6.618946 6.742268 0.000000 19 C 1.380365 2.780317 7.973349 0.000000 20 C 2.749480 1.388302 8.080445 2.420904 0.000000 21 C 3.413160 4.177887 6.838622 4.139136 4.799168 22 C 6.633416 7.218784 1.368608 7.987770 8.493240 23 C 2.357786 2.379760 8.594965 1.383266 1.381946 24 C 7.886685 7.711708 1.466453 9.229923 9.080337 25 C 4.527850 4.129911 7.346729 5.120439 4.760018 26 C 9.094609 9.063908 2.502920 10.454777 10.431119 27 C 8.082032 7.487934 2.473802 9.369865 8.853266 28 C 10.284926 10.050868 3.768475 11.635014 11.427978 29 C 9.397731 8.649707 3.750019 10.666612 10.001650 30 C 10.425520 9.870171 4.258568 11.735989 11.238003 31 C 11.767642 11.083530 5.685406 13.061874 12.438997 32 H 2.762485 3.833957 4.305186 3.981742 4.800569 33 H 4.117591 4.452512 3.631991 5.439556 5.702948 34 H 2.946297 4.198106 4.657006 4.231828 5.199478 35 H 4.553849 3.781687 4.044532 5.569253 4.939621 36 H 3.376212 2.938555 5.318238 4.151792 3.788108 37 H 4.556817 4.570462 4.300919 5.511031 5.519013 38 H 3.950509 2.842087 4.892029 4.995736 4.150890 39 H 3.343362 1.079633 6.515549 3.859906 2.142564 40 H 2.146532 3.859125 8.638572 1.078859 3.402788 41 H 3.828924 2.159517 8.836304 3.391410 1.079560 42 H 3.356573 4.692646 7.069962 4.019068 5.206928 43 H 7.545931 8.250010 2.210230 8.892153 9.513090 44 H 5.395224 4.642500 8.083772 5.859259 5.153952 45 H 9.216065 9.454784 2.732861 10.582805 10.799786 46 H 7.321557 6.533531 2.659050 8.561593 7.884325 47 H 11.212979 11.076485 4.641120 12.573557 12.453677 48 H 9.735521 8.732151 4.614651 10.946124 10.046132 21 22 23 24 25 21 C 0.000000 22 C 6.797751 0.000000 23 C 4.758635 8.802635 0.000000 24 C 7.896501 2.532117 9.735767 0.000000 25 C 2.087194 7.657835 5.199130 8.119339 0.000000 26 C 8.931745 3.019995 11.035444 1.398945 9.229300 27 C 8.117347 3.763531 9.682011 1.398578 8.000613 28 C 10.010557 4.399236 12.129649 2.417345 10.105213 29 C 9.288776 4.942840 10.907136 2.418006 8.992333 30 C 10.176484 5.202551 12.075975 2.792318 10.000985 31 C 11.430227 6.606019 13.339614 4.219178 11.112147 32 H 4.768239 4.221610 4.832066 5.676972 5.908658 33 H 3.238473 3.780571 6.087265 4.662510 3.881502 34 H 2.641447 4.412810 5.184119 5.942364 4.126468 35 H 6.314673 4.846353 5.699162 4.825110 6.491559 36 H 5.970558 5.788979 4.295157 6.343546 6.422631 37 H 6.863568 4.693285 5.909408 5.329769 7.508739 38 H 3.742855 5.587547 5.040620 5.593826 3.219359 39 H 4.662806 7.182316 3.362931 7.314462 4.205696 40 H 4.592758 8.505603 2.156352 9.958936 5.820450 41 H 5.628676 9.354618 2.136883 9.737043 5.265429 42 H 1.077155 6.827974 4.893947 8.240897 3.143521 43 H 7.512578 1.076285 9.770135 2.938233 8.440130 44 H 3.128083 8.504262 5.723898 8.728139 1.077077 45 H 9.037923 2.722746 11.283351 2.156224 9.554864 46 H 7.521291 4.024324 8.776361 2.139236 7.299323 47 H 10.853281 5.058066 13.118436 3.396942 11.006843 48 H 9.647754 5.880755 11.053601 3.397889 9.135295 26 27 28 29 30 26 C 0.000000 27 C 2.409056 0.000000 28 C 1.381162 2.782176 0.000000 29 C 2.782781 1.382068 2.421417 0.000000 30 C 2.404925 2.404406 1.398917 1.397723 0.000000 31 C 3.709034 3.709212 2.447207 2.446781 1.426860 32 H 6.797253 6.118088 8.058346 7.492221 8.366332 33 H 5.720079 4.995875 6.825895 6.229738 7.049881 34 H 6.944304 6.444899 8.178694 7.758199 8.542248 35 H 6.169657 4.583741 7.096001 5.763521 6.925954 36 H 7.646548 6.275483 8.688089 7.503730 8.629478 37 H 6.504226 5.474547 7.580047 6.713059 7.674747 38 H 6.899580 5.280403 7.762164 6.359553 7.530495 39 H 8.695056 6.912776 9.574043 7.982278 9.261025 40 H 11.127119 10.204593 12.355911 11.528737 12.544390 41 H 11.112761 9.377256 12.034659 10.445477 11.735054 42 H 9.210170 8.617689 10.368147 9.844225 10.660941 43 H 2.912107 4.305827 4.244250 5.304112 5.282103 44 H 9.841674 8.468490 10.616097 9.351767 10.394728 45 H 1.080707 3.393771 2.125854 3.863416 3.379127 46 H 3.383011 1.079710 3.861792 2.141411 3.387445 47 H 2.140322 3.862402 1.080241 3.399497 2.151872 48 H 3.863134 2.141764 3.399622 1.080366 2.150608 31 32 33 34 35 31 C 0.000000 32 H 9.763071 0.000000 33 H 8.367601 3.316471 0.000000 34 H 9.911603 2.560944 1.773017 0.000000 35 H 8.161403 3.051158 4.247139 4.687356 0.000000 36 H 9.898636 2.502570 4.719708 4.511489 1.770763 37 H 8.972493 2.478170 4.894732 4.822521 1.768331 38 H 8.702199 4.022271 2.545528 3.482045 3.454418 39 H 10.406094 4.281919 4.487189 4.649630 3.449704 40 H 13.896827 4.516346 6.118069 4.699318 6.451636 41 H 12.871274 5.770141 6.550342 6.200668 5.487044 42 H 11.960845 4.688154 3.630372 2.540060 6.708130 43 H 6.615344 5.155332 4.593903 5.171739 5.904942 44 H 11.418211 6.842781 4.769003 5.174535 7.099804 45 H 4.570952 6.831492 5.890092 6.924013 6.650198 46 H 4.585202 5.546336 4.539889 5.974234 3.704966 47 H 2.667651 8.935537 7.695564 8.998952 8.119973 48 H 2.667022 8.015443 6.738875 8.312109 5.964927 36 37 38 39 40 36 H 0.000000 37 H 1.767810 0.000000 38 H 3.936935 4.793127 0.000000 39 H 3.066212 4.612310 2.379899 0.000000 40 H 4.972030 6.177969 5.967742 4.938686 0.000000 41 H 4.439881 6.204898 4.705160 2.493403 4.285947 42 H 6.206103 6.990211 4.556262 5.334040 4.237310 43 H 6.831280 5.667550 6.561198 8.233104 9.344478 44 H 7.099736 8.262798 3.736263 4.560712 6.588078 45 H 7.976413 6.745471 7.398403 9.197450 11.168091 46 H 5.425224 4.833473 4.407270 5.903975 9.446365 47 H 9.679934 8.504493 8.776504 10.625497 13.257930 48 H 7.728575 7.098281 6.474022 7.960806 11.864099 41 42 43 44 45 41 H 0.000000 42 H 6.122777 0.000000 43 H 10.393187 7.473591 0.000000 44 H 5.458519 4.156178 9.290129 0.000000 45 H 11.554519 9.196475 2.252278 10.245038 0.000000 46 H 8.361885 8.082685 4.772712 7.738996 4.281576 47 H 13.081975 11.165585 4.693553 11.526066 2.449209 48 H 10.383955 10.289603 6.321526 9.384763 4.943746 46 47 48 46 H 0.000000 47 H 4.942029 0.000000 48 H 2.474492 4.290856 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898694 0.0621099 0.0603335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7413354170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7015125369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000483 -0.000998 -0.000862 Rot= 1.000000 0.000213 -0.000021 0.000023 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1297 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3325 2783. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866174 A.U. after 9 cycles NFock= 9 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 0.000074797 -0.000033620 0.000214676 2 9 -0.000050930 0.000046958 0.000094327 3 9 0.000108590 0.000013714 0.000023722 4 8 -0.000045420 -0.000088638 0.000065645 5 7 0.000059709 -0.000161462 -0.000120567 6 7 -0.000168648 0.000001875 -0.000014514 7 7 0.000067636 -0.000035354 0.000080097 8 7 -0.000099575 0.000027562 0.000090978 9 7 0.000065031 0.000031743 -0.000107117 10 6 0.000040525 0.000217326 -0.000081831 11 6 0.000012994 -0.000167696 0.000040662 12 6 -0.000006592 0.000040340 0.000001109 13 6 -0.000003823 -0.000054982 0.000214499 14 6 -0.000004108 -0.000004070 -0.000007378 15 6 0.000022159 0.000066218 -0.000215286 16 6 -0.000021052 0.000002572 -0.000168140 17 6 -0.000147557 0.000000945 -0.000186217 18 6 0.000083110 -0.000033105 0.000074811 19 6 0.000085760 0.000002683 0.000067253 20 6 0.000153724 0.000041604 0.000002199 21 6 -0.000096507 0.000215452 -0.000011123 22 6 -0.000042547 0.000016792 -0.000095084 23 6 -0.000204356 -0.000038837 -0.000014738 24 6 -0.000016636 -0.000004177 0.000055863 25 6 0.000023880 -0.000072379 0.000025498 26 6 -0.000000106 -0.000000923 0.000067666 27 6 0.000032290 0.000001384 -0.000124958 28 6 0.000087965 -0.000005109 0.000066418 29 6 -0.000071626 0.000009426 -0.000050352 30 6 -0.000014930 0.000024860 -0.000124145 31 6 -0.000099624 -0.000045296 0.000223078 32 1 0.000008059 0.000050034 -0.000057825 33 1 -0.000018573 0.000013731 0.000015374 34 1 0.000063453 -0.000001328 -0.000041751 35 1 0.000027808 0.000004565 -0.000038414 36 1 0.000045053 0.000002757 0.000023295 37 1 0.000002795 0.000015667 -0.000006676 38 1 -0.000006335 -0.000029352 0.000032188 39 1 0.000004845 0.000018849 0.000021528 40 1 -0.000015464 -0.000005964 0.000007257 41 1 -0.000007923 -0.000004103 -0.000017138 42 1 0.000037872 -0.000069363 -0.000036767 43 1 0.000006938 -0.000031150 0.000011161 44 1 -0.000000474 -0.000015806 0.000018129 45 1 0.000011632 0.000024995 -0.000027794 46 1 0.000042472 0.000015449 0.000006314 47 1 -0.000012222 -0.000003575 0.000009341 48 1 -0.000014067 -0.000001214 -0.000005272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223078 RMS 0.000075073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187965 RMS 0.000042327 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= -2.18D-06 DEPred=-2.42D-06 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2689D-02 Trust test= 9.02D-01 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00138 0.00366 0.00425 0.00674 0.00828 Eigenvalues --- 0.01015 0.01217 0.01322 0.01552 0.01706 Eigenvalues --- 0.01730 0.01767 0.01791 0.01839 0.02026 Eigenvalues --- 0.02113 0.02121 0.02182 0.02188 0.02209 Eigenvalues --- 0.02224 0.02227 0.02237 0.02238 0.02257 Eigenvalues --- 0.02261 0.02285 0.02287 0.02314 0.02319 Eigenvalues --- 0.02330 0.02350 0.02441 0.02523 0.02584 Eigenvalues --- 0.02612 0.03015 0.03785 0.03988 0.04854 Eigenvalues --- 0.05344 0.05535 0.05672 0.05747 0.05835 Eigenvalues --- 0.06016 0.06651 0.07742 0.09211 0.12692 Eigenvalues --- 0.15271 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16028 0.16109 0.16301 0.16834 Eigenvalues --- 0.17618 0.18556 0.19119 0.22013 0.22333 Eigenvalues --- 0.22384 0.22588 0.23279 0.23643 0.24076 Eigenvalues --- 0.24186 0.24360 0.24691 0.24919 0.24985 Eigenvalues --- 0.24999 0.25005 0.25045 0.25429 0.26002 Eigenvalues --- 0.27402 0.28214 0.28953 0.29729 0.29943 Eigenvalues --- 0.31665 0.32423 0.32964 0.33479 0.34880 Eigenvalues --- 0.34964 0.34973 0.35029 0.35305 0.35580 Eigenvalues --- 0.35843 0.35928 0.35939 0.36005 0.36051 Eigenvalues --- 0.36092 0.36152 0.36196 0.36344 0.36474 Eigenvalues --- 0.36507 0.40013 0.41447 0.42135 0.42885 Eigenvalues --- 0.43468 0.43992 0.45874 0.46451 0.46522 Eigenvalues --- 0.47316 0.47693 0.47957 0.48042 0.48396 Eigenvalues --- 0.48752 0.48858 0.49249 0.50007 0.52633 Eigenvalues --- 0.53364 0.54064 0.55542 0.57197 0.61179 Eigenvalues --- 0.64098 0.65636 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.96774393D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.43175 1.09969 -0.06731 -0.31360 -0.00846 RFO-DIIS coefs: -0.07273 0.00367 -0.07300 Iteration 1 RMS(Cart)= 0.00693183 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29355 0.00019 -0.00042 0.00056 0.00013 3.29369 R2 3.23253 -0.00004 0.00021 -0.00019 0.00002 3.23255 R3 2.55477 0.00007 -0.00006 0.00003 -0.00003 2.55473 R4 2.53282 -0.00011 0.00006 -0.00010 -0.00005 2.53277 R5 2.65794 -0.00014 0.00034 -0.00041 -0.00007 2.65788 R6 1.83618 -0.00003 0.00015 -0.00015 0.00001 1.83619 R7 2.55178 -0.00013 0.00039 -0.00044 -0.00005 2.55173 R8 2.73115 -0.00008 0.00040 -0.00044 -0.00003 2.73111 R9 2.52997 0.00011 -0.00026 0.00030 0.00004 2.53000 R10 2.44774 -0.00007 -0.00003 -0.00002 -0.00005 2.44769 R11 2.59937 0.00010 -0.00022 0.00024 0.00002 2.59939 R12 2.49502 0.00003 -0.00004 0.00004 0.00000 2.49502 R13 2.49645 -0.00006 0.00016 -0.00021 -0.00004 2.49640 R14 2.55485 0.00005 -0.00022 0.00022 -0.00000 2.55485 R15 2.19111 0.00011 -0.00013 0.00013 0.00000 2.19111 R16 2.93518 0.00010 0.00000 0.00012 0.00012 2.93530 R17 2.91685 -0.00004 0.00036 -0.00043 -0.00007 2.91678 R18 2.88434 0.00008 -0.00035 0.00049 0.00014 2.88449 R19 2.88384 0.00001 -0.00001 0.00007 0.00006 2.88390 R20 2.83491 -0.00002 0.00012 -0.00009 0.00003 2.83494 R21 2.06071 -0.00006 0.00013 -0.00015 -0.00002 2.06069 R22 2.05700 -0.00001 0.00004 -0.00004 0.00001 2.05701 R23 2.05145 -0.00006 0.00009 -0.00013 -0.00004 2.05141 R24 2.62700 -0.00001 0.00018 -0.00013 0.00005 2.62704 R25 2.63044 0.00016 -0.00049 0.00052 0.00003 2.63046 R26 2.05402 0.00004 -0.00019 0.00017 -0.00002 2.05400 R27 2.05745 -0.00005 0.00016 -0.00021 -0.00006 2.05739 R28 2.05691 -0.00001 0.00006 -0.00008 -0.00002 2.05689 R29 2.60851 -0.00004 0.00009 -0.00013 -0.00004 2.60847 R30 2.62351 -0.00009 0.00016 -0.00015 0.00001 2.62352 R31 2.04021 -0.00001 0.00010 -0.00011 -0.00001 2.04020 R32 2.58629 -0.00004 0.00008 -0.00008 -0.00001 2.58629 R33 2.77119 0.00001 0.00000 0.00008 0.00008 2.77128 R34 2.61399 0.00004 -0.00006 0.00013 0.00007 2.61407 R35 2.03875 0.00002 -0.00006 0.00008 0.00002 2.03876 R36 2.61150 0.00007 -0.00020 0.00018 -0.00002 2.61148 R37 2.04007 0.00002 -0.00006 0.00008 0.00002 2.04009 R38 2.03553 -0.00002 0.00012 -0.00013 -0.00001 2.03552 R39 2.03388 0.00001 -0.00007 0.00008 0.00001 2.03389 R40 2.64362 0.00004 -0.00013 0.00017 0.00004 2.64367 R41 2.64293 0.00011 -0.00035 0.00047 0.00012 2.64304 R42 2.03538 -0.00002 0.00011 -0.00012 -0.00001 2.03537 R43 2.61002 -0.00001 0.00001 -0.00007 -0.00006 2.60995 R44 2.04224 -0.00003 0.00012 -0.00013 -0.00000 2.04224 R45 2.61173 -0.00006 0.00017 -0.00023 -0.00005 2.61167 R46 2.04036 -0.00004 0.00012 -0.00018 -0.00006 2.04029 R47 2.64357 0.00006 -0.00023 0.00031 0.00008 2.64365 R48 2.04136 -0.00000 0.00002 -0.00001 0.00001 2.04137 R49 2.64131 0.00005 -0.00018 0.00018 -0.00000 2.64131 R50 2.04160 0.00000 -0.00001 0.00003 0.00003 2.04162 R51 2.69637 -0.00008 0.00028 -0.00034 -0.00006 2.69632 A1 1.56047 -0.00004 0.00018 -0.00018 -0.00000 1.56046 A2 1.86483 -0.00005 0.00108 -0.00126 -0.00017 1.86466 A3 2.09333 -0.00000 0.00054 -0.00049 0.00005 2.09337 A4 1.91273 -0.00001 -0.00032 0.00038 0.00006 1.91279 A5 2.26790 0.00001 -0.00020 0.00019 -0.00001 2.26789 A6 1.95340 -0.00001 0.00023 -0.00016 0.00007 1.95347 A7 1.79044 -0.00003 0.00087 -0.00093 -0.00005 1.79038 A8 1.79189 -0.00011 0.00107 -0.00106 0.00001 1.79190 A9 1.87201 -0.00005 0.00015 -0.00041 -0.00026 1.87175 A10 1.89690 0.00005 0.00054 -0.00053 0.00001 1.89691 A11 1.92951 -0.00001 -0.00067 0.00095 0.00028 1.92979 A12 1.92164 -0.00002 0.00032 -0.00010 0.00022 1.92186 A13 1.91251 0.00006 0.00009 0.00004 0.00014 1.91265 A14 1.93037 -0.00002 -0.00041 0.00003 -0.00037 1.93000 A15 1.93860 0.00004 -0.00031 0.00017 -0.00014 1.93846 A16 1.94815 -0.00002 0.00028 -0.00035 -0.00007 1.94807 A17 1.85462 -0.00002 0.00067 -0.00050 0.00017 1.85479 A18 1.92380 -0.00004 0.00040 -0.00042 -0.00002 1.92377 A19 1.91258 0.00002 -0.00047 0.00042 -0.00005 1.91254 A20 1.88385 0.00003 -0.00059 0.00072 0.00013 1.88397 A21 1.92850 0.00000 0.00082 -0.00094 -0.00012 1.92838 A22 1.90196 -0.00001 0.00016 -0.00013 0.00003 1.90199 A23 1.88055 0.00001 -0.00050 0.00041 -0.00009 1.88046 A24 1.89099 0.00004 -0.00005 0.00049 0.00044 1.89143 A25 1.95403 -0.00003 -0.00043 0.00019 -0.00024 1.95379 A26 1.90725 -0.00001 0.00002 -0.00003 -0.00001 1.90724 A27 2.13789 0.00013 0.00021 -0.00023 -0.00003 2.13786 A28 2.11130 -0.00008 -0.00042 0.00044 0.00002 2.11132 A29 2.03400 -0.00004 0.00021 -0.00020 0.00001 2.03401 A30 1.91673 0.00002 -0.00037 0.00048 0.00011 1.91684 A31 1.93000 -0.00000 0.00001 -0.00008 -0.00007 1.92993 A32 1.92186 -0.00001 0.00017 -0.00021 -0.00004 1.92182 A33 1.90161 -0.00000 0.00008 -0.00003 0.00005 1.90166 A34 1.89813 -0.00001 0.00003 -0.00009 -0.00006 1.89808 A35 1.89499 0.00000 0.00008 -0.00007 0.00000 1.89499 A36 1.98686 -0.00000 -0.00015 0.00009 -0.00006 1.98680 A37 2.11732 0.00004 -0.00009 0.00023 0.00014 2.11746 A38 2.17899 -0.00003 0.00024 -0.00032 -0.00008 2.17891 A39 2.07525 0.00006 0.00023 -0.00012 0.00010 2.07535 A40 2.04840 -0.00009 0.00006 -0.00010 -0.00004 2.04836 A41 2.15951 0.00003 -0.00028 0.00022 -0.00006 2.15945 A42 2.12920 0.00002 -0.00002 0.00006 0.00004 2.12924 A43 2.06006 -0.00003 -0.00004 0.00003 -0.00001 2.06005 A44 2.09391 0.00001 0.00006 -0.00009 -0.00003 2.09388 A45 2.00033 -0.00001 -0.00003 0.00001 -0.00003 2.00030 A46 2.07488 0.00007 -0.00027 0.00040 0.00012 2.07500 A47 2.20797 -0.00006 0.00031 -0.00040 -0.00009 2.20788 A48 2.04398 0.00002 0.00009 -0.00002 0.00007 2.04405 A49 2.11351 -0.00000 -0.00001 0.00001 -0.00000 2.11351 A50 2.12569 -0.00002 -0.00008 0.00001 -0.00007 2.12562 A51 2.06679 0.00000 -0.00001 -0.00002 -0.00003 2.06676 A52 2.12233 0.00000 0.00003 -0.00002 0.00001 2.12234 A53 2.09407 -0.00001 -0.00002 0.00004 0.00001 2.09408 A54 1.92589 0.00007 -0.00042 0.00038 -0.00004 1.92585 A55 2.14201 -0.00011 0.00058 -0.00047 0.00011 2.14212 A56 2.21525 0.00004 -0.00015 0.00009 -0.00006 2.21519 A57 1.92371 0.00005 -0.00023 0.00024 0.00002 1.92373 A58 2.10815 -0.00004 0.00016 -0.00021 -0.00005 2.10811 A59 2.25132 -0.00002 0.00007 -0.00003 0.00003 2.25135 A60 2.06712 0.00002 -0.00005 0.00004 -0.00002 2.06710 A61 2.08319 0.00001 0.00004 -0.00000 0.00004 2.08322 A62 2.13288 -0.00002 0.00001 -0.00004 -0.00002 2.13286 A63 2.12438 -0.00006 0.00039 -0.00048 -0.00009 2.12429 A64 2.08380 0.00005 -0.00022 0.00033 0.00011 2.08391 A65 2.07501 0.00001 -0.00017 0.00015 -0.00002 2.07499 A66 2.00360 0.00008 -0.00119 0.00122 0.00003 2.00363 A67 2.12320 -0.00004 0.00061 -0.00068 -0.00007 2.12312 A68 2.15638 -0.00004 0.00058 -0.00054 0.00004 2.15642 A69 2.10842 -0.00001 0.00011 -0.00010 0.00001 2.10842 A70 2.09917 0.00002 -0.00009 0.00017 0.00007 2.09924 A71 2.07558 -0.00001 -0.00001 -0.00007 -0.00008 2.07550 A72 2.10870 0.00000 -0.00005 0.00006 0.00001 2.10871 A73 2.07329 0.00002 -0.00022 0.00029 0.00007 2.07336 A74 2.10119 -0.00002 0.00028 -0.00035 -0.00008 2.10111 A75 2.09050 -0.00003 0.00022 -0.00023 -0.00001 2.09049 A76 2.10000 -0.00000 0.00014 -0.00017 -0.00003 2.09997 A77 2.09268 0.00003 -0.00037 0.00040 0.00004 2.09271 A78 2.09012 -0.00003 0.00035 -0.00036 -0.00001 2.09011 A79 2.10087 0.00000 0.00000 -0.00003 -0.00003 2.10084 A80 2.09220 0.00003 -0.00035 0.00039 0.00004 2.09224 A81 2.09362 0.00006 -0.00045 0.00048 0.00003 2.09364 A82 2.09436 -0.00008 0.00025 -0.00030 -0.00006 2.09430 A83 2.09521 0.00002 0.00020 -0.00018 0.00003 2.09524 A84 3.14008 0.00015 0.00042 0.00219 0.00260 3.14268 A85 3.14165 0.00002 0.00054 -0.00050 0.00004 3.14170 D1 0.00549 0.00000 0.00040 -0.00029 0.00011 0.00560 D2 -3.13049 -0.00000 0.00116 -0.00120 -0.00004 -3.13052 D3 -0.00500 -0.00001 0.00012 -0.00024 -0.00012 -0.00511 D4 3.13445 0.00001 -0.00030 0.00078 0.00047 3.13492 D5 -2.88849 0.00002 -0.00152 0.00103 -0.00049 -2.88898 D6 -0.81136 -0.00000 -0.00076 0.00039 -0.00037 -0.81173 D7 1.31039 -0.00001 -0.00134 0.00069 -0.00065 1.30974 D8 3.02510 0.00000 -0.00045 0.00107 0.00062 3.02572 D9 0.01498 -0.00002 -0.00056 0.00049 -0.00007 0.01492 D10 -1.00933 -0.00005 0.00190 -0.00095 0.00095 -1.00838 D11 1.06651 -0.00001 0.00243 -0.00100 0.00143 1.06794 D12 3.13409 -0.00002 0.00226 -0.00087 0.00138 3.13547 D13 1.97047 -0.00003 0.00205 -0.00025 0.00180 1.97227 D14 -2.23688 0.00001 0.00257 -0.00029 0.00228 -2.23459 D15 -0.16930 0.00000 0.00240 -0.00017 0.00223 -0.16707 D16 -0.02136 0.00001 0.00050 -0.00040 0.00010 -0.02126 D17 3.12771 -0.00001 0.00055 -0.00035 0.00020 3.12790 D18 -3.01424 -0.00001 0.00030 -0.00098 -0.00068 -3.01492 D19 0.13483 -0.00003 0.00035 -0.00094 -0.00058 0.13425 D20 -0.00431 -0.00000 -0.00081 0.00074 -0.00007 -0.00438 D21 3.13144 0.00001 -0.00160 0.00169 0.00009 3.13152 D22 0.00031 -0.00000 0.00093 -0.00095 -0.00002 0.00029 D23 -3.13769 0.00000 0.00006 -0.00050 -0.00044 -3.13813 D24 -0.00420 0.00001 0.00047 -0.00046 0.00001 -0.00418 D25 3.13218 0.00001 -0.00009 0.00021 0.00012 3.13230 D26 0.01735 -0.00001 -0.00018 0.00009 -0.00009 0.01727 D27 -3.13211 0.00002 -0.00023 0.00004 -0.00019 -3.13230 D28 -0.00805 -0.00001 -0.00020 0.00024 0.00004 -0.00801 D29 3.13887 0.00000 0.00038 -0.00044 -0.00006 3.13881 D30 -0.92759 0.00005 -0.00080 -0.00041 -0.00121 -0.92879 D31 1.22708 0.00001 -0.00031 -0.00109 -0.00139 1.22569 D32 -3.00654 0.00002 -0.00047 -0.00071 -0.00118 -3.00772 D33 -2.98871 0.00003 -0.00171 0.00052 -0.00119 -2.98990 D34 -0.83404 -0.00001 -0.00122 -0.00016 -0.00138 -0.83541 D35 1.21552 -0.00000 -0.00138 0.00022 -0.00116 1.21436 D36 1.16759 0.00003 -0.00147 0.00051 -0.00095 1.16664 D37 -2.96092 -0.00000 -0.00098 -0.00016 -0.00114 -2.96206 D38 -0.91136 0.00000 -0.00114 0.00021 -0.00092 -0.91228 D39 1.28635 0.00004 -0.00040 0.00096 0.00056 1.28690 D40 -0.79614 0.00002 -0.00105 0.00138 0.00032 -0.79582 D41 -2.90063 0.00004 -0.00077 0.00096 0.00019 -2.90043 D42 -2.95112 -0.00001 0.00028 0.00009 0.00037 -2.95076 D43 1.24957 -0.00002 -0.00037 0.00051 0.00014 1.24971 D44 -0.85491 -0.00001 -0.00009 0.00010 0.00001 -0.85490 D45 -0.83488 0.00003 0.00034 0.00010 0.00044 -0.83444 D46 -2.91737 0.00002 -0.00031 0.00052 0.00021 -2.91716 D47 1.26133 0.00003 -0.00003 0.00011 0.00008 1.26141 D48 -3.04200 0.00002 -0.00112 0.00092 -0.00020 -3.04221 D49 0.09858 0.00001 -0.00166 0.00111 -0.00055 0.09803 D50 1.18149 0.00006 -0.00095 0.00083 -0.00013 1.18137 D51 -1.96111 0.00005 -0.00150 0.00102 -0.00047 -1.96158 D52 -0.94014 0.00006 -0.00116 0.00091 -0.00025 -0.94039 D53 2.20044 0.00005 -0.00170 0.00110 -0.00060 2.19984 D54 1.12620 -0.00001 -0.00041 -0.00001 -0.00042 1.12578 D55 -0.97299 -0.00002 -0.00028 -0.00023 -0.00051 -0.97350 D56 -3.06724 -0.00001 -0.00049 0.00005 -0.00044 -3.06769 D57 -1.04235 0.00001 -0.00083 0.00062 -0.00020 -1.04256 D58 -3.14154 0.00001 -0.00070 0.00040 -0.00030 3.14135 D59 1.04739 0.00001 -0.00091 0.00068 -0.00023 1.04716 D60 -3.11314 -0.00000 -0.00006 -0.00026 -0.00032 -3.11346 D61 1.07086 -0.00001 0.00007 -0.00048 -0.00041 1.07045 D62 -1.02339 -0.00000 -0.00014 -0.00021 -0.00035 -1.02374 D63 1.84532 -0.00000 -0.00620 0.00148 -0.00472 1.84060 D64 -1.29001 -0.00001 -0.00535 0.00047 -0.00489 -1.29490 D65 -2.27483 0.00001 -0.00611 0.00114 -0.00497 -2.27980 D66 0.87303 0.00000 -0.00527 0.00013 -0.00514 0.86789 D67 -0.18654 0.00002 -0.00681 0.00185 -0.00496 -0.19150 D68 2.96131 0.00001 -0.00596 0.00084 -0.00513 2.95619 D69 0.00431 0.00004 -0.00081 0.00065 -0.00015 0.00416 D70 3.13790 0.00000 -0.00036 0.00008 -0.00027 3.13763 D71 -3.13631 0.00006 -0.00028 0.00047 0.00018 -3.13613 D72 -0.00272 0.00002 0.00016 -0.00010 0.00006 -0.00266 D73 -3.13960 -0.00001 0.00055 -0.00031 0.00023 -3.13936 D74 0.00883 -0.00000 0.00065 -0.00039 0.00027 0.00910 D75 0.00104 -0.00002 0.00004 -0.00013 -0.00009 0.00095 D76 -3.13371 -0.00002 0.00015 -0.00021 -0.00006 -3.13377 D77 3.13608 -0.00004 0.00015 -0.00028 -0.00013 3.13595 D78 -0.00265 -0.00003 0.00021 -0.00033 -0.00012 -0.00277 D79 0.00238 0.00000 -0.00029 0.00028 -0.00001 0.00237 D80 -3.13635 0.00001 -0.00024 0.00023 -0.00000 -3.13636 D81 0.00083 0.00001 -0.00010 0.00018 0.00008 0.00090 D82 -3.14089 0.00001 -0.00029 0.00026 -0.00003 -3.14092 D83 3.13545 0.00001 -0.00021 0.00025 0.00005 3.13550 D84 -0.00627 0.00001 -0.00040 0.00034 -0.00006 -0.00633 D85 0.00380 0.00001 -0.00061 0.00072 0.00011 0.00391 D86 -3.13542 -0.00001 -0.00013 -0.00041 -0.00054 -3.13596 D87 3.14148 -0.00000 0.00033 0.00023 0.00056 -3.14114 D88 0.00226 -0.00002 0.00081 -0.00089 -0.00009 0.00217 D89 -3.03817 -0.00004 -0.00191 -0.00271 -0.00461 -3.04278 D90 0.10314 -0.00004 -0.00181 -0.00277 -0.00458 0.09856 D91 0.10749 -0.00004 -0.00288 -0.00220 -0.00509 0.10240 D92 -3.03439 -0.00004 -0.00279 -0.00227 -0.00505 -3.03944 D93 -3.14115 -0.00000 0.00022 -0.00018 0.00004 -3.14111 D94 -0.00032 -0.00001 0.00022 -0.00023 -0.00001 -0.00032 D95 -0.00244 -0.00001 0.00016 -0.00013 0.00003 -0.00241 D96 3.13840 -0.00002 0.00017 -0.00018 -0.00002 3.13838 D97 3.13961 -0.00000 -0.00004 -0.00004 -0.00007 3.13954 D98 -0.00121 0.00001 -0.00004 0.00001 -0.00003 -0.00124 D99 -0.00185 -0.00000 0.00015 -0.00012 0.00003 -0.00182 D100 3.14050 0.00001 0.00015 -0.00007 0.00008 3.14058 D101 -3.13820 0.00000 -0.00011 -0.00010 -0.00021 -3.13842 D102 0.01109 -0.00001 -0.00017 -0.00040 -0.00057 0.01052 D103 0.00367 -0.00000 -0.00020 -0.00004 -0.00024 0.00342 D104 -3.13022 -0.00001 -0.00026 -0.00034 -0.00060 -3.13082 D105 3.13929 -0.00000 0.00006 0.00014 0.00020 3.13948 D106 -0.00062 0.00000 -0.00001 0.00015 0.00013 -0.00049 D107 -0.00258 0.00000 0.00015 0.00008 0.00023 -0.00235 D108 3.14069 0.00000 0.00008 0.00009 0.00017 3.14086 D109 -0.00240 0.00000 0.00012 -0.00002 0.00010 -0.00229 D110 -3.13998 -0.00000 -0.00001 -0.00006 -0.00007 -3.14005 D111 3.13159 0.00001 0.00019 0.00027 0.00045 3.13205 D112 -0.00599 0.00001 0.00005 0.00023 0.00028 -0.00570 D113 0.00024 -0.00000 -0.00002 -0.00005 -0.00007 0.00017 D114 -3.14032 -0.00000 -0.00000 -0.00013 -0.00013 -3.14045 D115 3.14012 -0.00000 0.00005 -0.00006 -0.00001 3.14012 D116 -0.00044 -0.00000 0.00007 -0.00013 -0.00006 -0.00050 D117 -0.00000 -0.00000 0.00001 0.00005 0.00006 0.00005 D118 -3.13969 -0.00000 -0.00007 0.00007 0.00000 -3.13968 D119 3.13760 0.00000 0.00014 0.00008 0.00023 3.13782 D120 -0.00209 0.00000 0.00007 0.00010 0.00017 -0.00192 D121 0.00107 0.00000 -0.00006 -0.00001 -0.00007 0.00100 D122 3.14076 0.00000 0.00001 -0.00003 -0.00002 3.14074 D123 -3.14154 0.00000 -0.00008 0.00006 -0.00002 -3.14156 D124 -0.00186 0.00000 -0.00000 0.00004 0.00003 -0.00182 Item Value Threshold Converged? Maximum Force 0.000188 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.040691 0.000006 NO RMS Displacement 0.006931 0.000004 NO Predicted change in Energy=-7.122698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747917 -1.548849 2.607714 2 9 0 -3.559140 -0.962014 1.728084 3 9 0 -6.918866 -0.959941 -1.520817 4 8 0 -0.779184 0.323072 -1.204310 5 7 0 -2.195573 1.987076 0.813649 6 7 0 1.567016 -1.041883 0.238699 7 7 0 -1.986488 2.727226 -0.296224 8 7 0 -3.813437 3.453236 0.800876 9 7 0 8.664295 0.755099 -1.756462 10 6 0 -1.503345 -0.181320 -0.109144 11 6 0 -0.861483 -1.541117 0.280334 12 6 0 -1.385959 0.816127 1.062904 13 6 0 -2.966681 -0.395701 -0.486766 14 6 0 -0.772392 -2.471250 -0.926262 15 6 0 0.494925 -1.356378 0.894003 16 6 0 -3.929083 -0.777416 0.440948 17 6 0 -3.402762 -0.212961 -1.795983 18 6 0 2.660117 -0.928924 1.066028 19 6 0 -5.259214 -0.973897 0.128714 20 6 0 -4.728771 -0.399484 -2.162464 21 6 0 -3.293522 2.422909 1.443728 22 6 0 2.400890 -1.167017 2.388598 23 6 0 -5.633427 -0.776951 -1.188369 24 6 0 3.957148 -0.572801 0.481646 25 6 0 -2.981813 3.593770 -0.255756 26 6 0 5.128459 -0.555617 1.246401 27 6 0 4.031083 -0.241112 -0.875080 28 6 0 6.339629 -0.213679 0.677492 29 6 0 5.237630 0.101442 -1.455539 30 6 0 6.400566 0.117524 -0.680328 31 6 0 7.649738 0.469223 -1.273388 32 1 0 -1.514125 -1.982220 1.034394 33 1 0 -0.344210 1.118692 1.152868 34 1 0 -1.714822 0.380157 2.001101 35 1 0 -0.100198 -2.048755 -1.668603 36 1 0 -1.754143 -2.609561 -1.376105 37 1 0 -0.390434 -3.443905 -0.621646 38 1 0 -1.023786 1.258923 -1.296482 39 1 0 -2.673769 0.076484 -2.537862 40 1 0 -5.971722 -1.265770 0.884425 41 1 0 -5.059929 -0.256562 -3.179999 42 1 0 -3.662527 1.972483 2.349930 43 1 0 3.075390 -1.138051 3.226817 44 1 0 -3.103239 4.350658 -1.012368 45 1 0 5.098823 -0.817679 2.294432 46 1 0 3.126301 -0.255529 -1.464030 47 1 0 7.239525 -0.204359 1.275017 48 1 0 5.286190 0.357419 -2.504033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434959 0.000000 3 F 8.727608 4.673662 0.000000 4 O 4.513053 4.240110 6.280286 0.000000 5 N 4.938175 3.375298 6.036897 2.974428 0.000000 6 N 2.557376 5.338738 8.666764 3.074091 4.864385 7 N 5.847618 4.492388 6.278788 2.839394 1.350317 8 N 7.006531 4.518718 5.874527 4.798477 2.183409 9 N 9.328626 12.825868 15.679024 9.469467 11.227643 10 C 3.784129 2.865516 5.650393 1.406488 2.456148 11 C 2.829651 3.115878 6.346164 2.384563 3.809509 12 C 3.540194 2.885648 6.359488 2.398236 1.445242 13 C 4.970291 2.361626 4.124002 2.411772 2.821933 14 C 3.956154 4.133922 6.357413 2.808130 4.992935 15 C 1.742945 4.157722 7.807228 2.974361 4.292309 16 C 5.211940 1.351907 3.580592 3.720190 3.284262 17 C 6.197200 3.606186 3.605091 2.742366 3.620448 18 C 2.533301 6.254485 9.922180 4.307055 5.669611 19 C 6.523928 2.334176 2.339998 4.850748 4.315367 20 C 7.353214 4.101321 2.349965 4.127879 4.579301 21 C 5.784717 3.407215 5.777137 4.212281 1.338821 22 C 1.710592 6.000022 10.108623 5.024164 5.792775 23 C 7.465094 3.583659 1.340284 4.977347 4.844250 24 C 3.971398 7.628872 11.065596 5.106650 6.672269 25 C 6.968277 5.002409 6.151182 4.055711 2.084051 26 C 4.693488 8.710428 12.367660 6.455875 7.764922 27 C 4.961776 8.056529 10.992501 4.854417 6.825532 28 C 6.064296 9.982454 13.460207 7.382871 8.815415 29 C 6.276226 9.415390 12.202917 6.026134 7.997333 30 C 6.748368 10.303475 13.389347 7.201779 8.923049 31 C 8.171334 11.691716 14.640626 8.430472 10.177905 32 H 2.789261 2.388329 6.065096 3.296408 4.033411 33 H 3.228791 3.872465 7.395634 2.525569 2.072850 34 H 3.186554 2.297274 6.425095 3.339661 2.055080 35 H 4.388177 4.968176 6.906634 2.510410 5.180744 36 H 4.822471 3.950748 5.423702 3.095222 5.110670 37 H 3.913547 4.660656 7.042656 3.831546 5.900352 38 H 5.124964 4.528640 6.302829 0.971669 2.521100 39 H 6.389569 4.478912 4.486580 2.329940 3.887372 40 H 6.942868 2.573826 2.603037 5.818048 4.984508 41 H 8.300525 5.180667 2.589068 4.750169 5.402561 42 H 5.649624 3.001442 5.846840 4.864858 2.124224 43 H 2.443189 6.803982 11.066024 6.052066 6.585807 44 H 7.920895 5.995199 6.558963 4.653979 3.121653 45 H 4.423024 8.677667 12.609568 6.934946 7.954092 46 H 4.889631 7.442031 10.069995 3.956646 6.208014 47 H 6.762005 10.834689 14.451561 8.409812 9.697233 48 H 7.096459 9.894017 12.315256 6.203162 8.345033 6 7 8 9 10 6 N 0.000000 7 N 5.207660 0.000000 8 N 7.033592 2.251324 0.000000 9 N 7.588227 10.929810 13.019744 0.000000 10 C 3.207597 2.954330 4.401665 10.342700 0.000000 11 C 2.479632 4.451607 5.824822 10.008076 1.553296 12 C 3.584910 2.420777 3.593835 10.438398 1.543495 13 C 4.636621 3.278682 4.146002 11.756533 1.526404 14 C 2.978767 5.375419 6.879716 10.007478 2.538849 15 C 1.295264 4.924416 6.457789 8.844315 2.525895 16 C 5.506174 4.074263 4.247510 12.875185 2.557760 17 C 5.433759 3.591631 4.511466 12.105890 2.540515 18 C 1.375537 6.067463 7.821799 6.844891 4.390257 19 C 6.827455 4.958792 4.705484 14.156533 3.845947 20 C 6.768693 4.558430 4.945974 13.448871 3.829764 21 C 6.089475 2.197357 1.321040 12.490484 3.521101 22 C 2.309344 6.451549 7.904775 7.752826 4.738498 23 C 7.345277 5.135693 5.016367 14.390787 4.310114 24 C 2.447814 6.842666 8.757447 5.378632 5.506294 25 C 6.513495 1.320306 1.351968 12.080646 4.056928 26 C 3.733067 7.986189 9.809532 4.820508 6.779264 27 C 2.820171 6.734781 8.831395 4.820365 5.587498 28 C 4.863774 8.883764 10.795659 3.502390 7.882391 29 C 4.201315 7.773457 9.912000 3.501407 6.879933 30 C 5.054903 8.792085 10.846512 2.586317 7.930156 31 C 6.447430 9.945365 12.025444 1.159488 9.249735 32 H 3.318251 4.916559 5.906399 10.903303 2.133316 33 H 3.025983 2.717412 4.196372 9.473624 2.150883 34 H 3.987320 3.295488 3.910057 11.044724 2.193881 35 H 2.726022 5.315216 7.082258 9.202481 2.808568 36 H 4.011896 5.449901 6.762946 10.954883 2.750354 37 H 3.215822 6.382488 7.830139 10.045276 3.485067 38 H 3.789821 2.020700 4.122630 9.712071 1.927187 39 H 5.190790 3.538889 4.883489 11.385201 2.708326 40 H 7.569654 5.763683 5.189816 15.009037 4.704212 41 H 7.498042 5.163835 5.582446 13.834892 4.699480 42 H 6.394671 3.221936 2.148249 13.049713 3.917649 43 H 3.348624 7.278378 8.626763 7.723532 5.745327 44 H 7.242649 2.096551 2.144201 12.327067 4.890225 45 H 4.092672 8.335435 9.994989 5.621029 7.054839 46 H 2.439059 6.033341 8.188083 5.637044 4.824401 47 H 5.826900 9.807258 11.652073 3.484307 8.851791 48 H 4.828341 7.961297 10.164139 3.482615 7.219662 11 12 13 14 15 11 C 0.000000 12 C 2.538521 0.000000 13 C 2.516402 2.523625 0.000000 14 C 1.526093 3.891028 3.052207 0.000000 15 C 1.500186 2.878547 3.848654 2.482417 0.000000 16 C 3.165313 3.064913 1.390172 3.834454 4.484674 17 C 3.540225 3.646883 1.391981 3.574232 4.871898 18 C 3.659749 4.406353 5.861429 4.257947 2.213678 19 C 4.436752 4.367952 2.443120 4.846299 5.817394 20 C 4.714500 4.801573 2.431654 4.633935 6.127368 21 C 4.793933 2.523008 3.431937 5.993809 5.379362 22 C 3.902282 4.475550 6.137871 4.770644 2.429481 23 C 5.050989 5.064298 2.783727 5.154514 6.498361 24 C 4.919082 5.551196 6.993468 5.287236 3.573657 25 C 5.581242 3.464234 3.996183 6.489653 6.157404 26 C 6.146860 6.659805 8.280140 6.573443 4.715405 27 C 5.192513 5.849606 7.010235 5.296179 4.108271 28 C 7.333201 7.803445 9.380620 7.632136 5.959296 29 C 6.550605 7.122167 8.276255 6.558906 5.489885 30 C 7.510747 8.009799 9.383293 7.629781 6.287091 31 C 8.882364 9.339295 10.680600 8.927438 7.695567 32 H 1.090468 2.801425 2.634557 2.152555 2.108949 33 H 2.846659 1.088522 3.443710 4.170588 2.626239 34 H 2.716711 1.085557 2.891122 4.193823 3.020629 35 H 2.153046 4.161955 3.513695 1.086930 2.720387 36 H 2.163841 4.221334 2.676256 1.088726 3.432515 37 H 2.157790 4.687926 3.993343 1.088458 2.727420 38 H 3.217594 2.427744 2.677361 3.756920 3.734234 39 H 3.720651 3.895003 2.125030 3.564188 4.885838 40 H 5.153183 5.039383 3.415766 5.636028 6.467289 41 H 5.590254 5.714101 3.413877 5.326082 6.975922 42 H 4.947167 2.859433 3.760231 6.231619 5.521363 43 H 4.933881 5.329631 7.130806 5.816434 3.485468 44 H 6.435026 4.443953 4.777325 7.209625 7.010799 45 H 6.332866 6.799881 8.541983 6.897705 4.842239 46 H 4.538497 5.281508 6.172448 4.516461 3.700855 47 H 8.270589 8.688231 10.358915 8.612505 6.852879 48 H 7.010778 7.579645 8.529152 6.870017 6.118821 16 17 18 19 20 16 C 0.000000 17 C 2.366323 0.000000 18 C 6.620517 6.742568 0.000000 19 C 1.380342 2.780270 7.974735 0.000000 20 C 2.749561 1.388308 8.080789 2.420913 0.000000 21 C 3.413442 4.177974 6.842753 4.139021 4.799006 22 C 6.634281 7.218263 1.368605 7.988840 8.493135 23 C 2.357851 2.379736 8.595829 1.383305 1.381935 24 C 7.888990 7.712675 1.466497 9.231835 9.081110 25 C 4.526587 4.128038 7.350732 5.118394 4.757465 26 C 9.095989 9.063953 2.502919 10.456000 10.431190 27 C 8.086025 7.490722 2.473971 9.373058 8.855365 28 C 10.286895 10.051481 3.768467 11.636677 11.428445 29 C 9.402005 8.652811 3.750137 10.670050 10.003991 30 C 10.428798 9.872140 4.258611 11.738664 11.239492 31 C 11.771243 11.085858 5.685419 13.064820 12.440764 32 H 2.763287 3.835136 4.305198 3.982797 4.801969 33 H 4.117448 4.452389 3.636792 5.439218 5.702689 34 H 2.945676 4.197473 4.661347 4.231077 5.198750 35 H 4.552677 3.780648 4.043708 5.567865 4.938389 36 H 3.374729 2.939036 5.317354 4.150349 3.788299 37 H 4.556458 4.570797 4.298748 5.510808 5.519401 38 H 3.950455 2.841737 4.892777 4.995551 4.150561 39 H 3.343392 1.079627 6.515306 3.859852 2.142546 40 H 2.146517 3.859087 8.640319 1.078868 3.402780 41 H 3.829015 2.159538 8.836285 3.391441 1.079570 42 H 3.358156 4.693851 7.074065 4.020493 5.208147 43 H 7.546772 8.249289 2.210247 8.893301 9.512873 44 H 5.393635 4.640085 8.087645 5.856722 5.150624 45 H 9.216296 9.453789 2.732881 10.583179 10.799093 46 H 7.326646 6.537635 2.659320 8.565614 7.887375 47 H 11.214360 11.076525 4.641082 12.574764 12.453693 48 H 9.740740 8.736393 4.614788 10.950311 10.049329 21 22 23 24 25 21 C 0.000000 22 C 6.797549 0.000000 23 C 4.758381 8.803243 0.000000 24 C 7.903929 2.532094 9.737030 0.000000 25 C 2.087181 7.657101 5.196540 8.127316 0.000000 26 C 8.935341 3.019613 11.036090 1.398969 9.233115 27 C 8.131649 3.763832 9.684422 1.398639 8.016895 28 C 10.016801 4.398910 12.130655 2.417342 10.112216 29 C 9.304596 4.943023 10.909759 2.418041 9.010832 30 C 10.188315 5.202477 12.077880 2.792315 10.014669 31 C 11.443537 6.605894 13.341763 4.219144 11.127815 32 H 4.768539 4.222056 4.833425 5.676867 5.908491 33 H 3.237904 3.779823 6.086926 4.670478 3.881648 34 H 2.641173 4.413953 5.183347 5.948792 4.126255 35 H 6.315038 4.847039 5.697783 4.823284 6.491374 36 H 5.970502 5.789492 4.294478 6.341804 6.422124 37 H 6.863905 4.694388 5.909551 5.325595 7.508528 38 H 3.743704 5.585105 5.040363 5.597022 3.220015 39 H 4.662925 7.181119 3.362894 7.314921 4.204070 40 H 4.592595 8.507228 2.156354 9.961170 5.818479 41 H 5.628376 9.354252 2.136889 9.737317 5.262587 42 H 1.077149 6.828102 4.895242 8.247934 3.143492 43 H 7.511516 1.076290 9.770760 2.938191 8.438492 44 H 3.128072 8.503337 5.720595 8.736223 1.077073 45 H 9.036402 2.722085 11.283295 2.156288 9.553063 46 H 7.539443 4.024895 8.779561 2.139305 7.320252 47 H 10.857075 5.057585 13.119033 3.396938 11.011122 48 H 9.667601 5.881046 11.056934 3.397931 9.159072 26 27 28 29 30 26 C 0.000000 27 C 2.409114 0.000000 28 C 1.381127 2.782197 0.000000 29 C 2.782826 1.382039 2.421471 0.000000 30 C 2.404924 2.404371 1.398958 1.397723 0.000000 31 C 3.708973 3.709162 2.447176 2.446774 1.426829 32 H 6.797357 6.117751 8.058323 7.491836 8.366094 33 H 5.723824 5.010472 6.831903 6.244639 7.060804 34 H 6.948075 6.455527 8.184056 7.769340 8.550940 35 H 6.169729 4.578727 7.095283 5.758573 6.923105 36 H 7.646335 6.271318 8.687155 7.499383 8.626725 37 H 6.503075 5.465522 7.577326 6.703728 7.668435 38 H 6.899922 5.289554 7.764342 6.369489 7.536806 39 H 8.694536 6.915255 9.574134 7.985129 9.262596 40 H 11.128763 10.207934 12.357957 11.532315 12.547330 41 H 11.112412 9.378667 12.034617 10.447089 11.735896 42 H 9.213604 8.630894 10.373981 9.858762 10.671888 43 H 2.911421 4.306206 4.243676 5.304346 5.281955 44 H 9.845528 8.485385 10.623397 9.371357 10.409227 45 H 1.080705 3.393863 2.125773 3.863461 3.379103 46 H 3.383064 1.079676 3.861780 2.141311 3.387355 47 H 2.140281 3.862430 1.080248 3.399563 2.151938 48 H 3.863194 2.141732 3.399704 1.080380 2.150647 31 32 33 34 35 31 C 0.000000 32 H 9.762776 0.000000 33 H 8.379244 3.316382 0.000000 34 H 9.920947 2.560395 1.772995 0.000000 35 H 8.158303 3.051198 4.248878 4.687575 0.000000 36 H 9.895577 2.502333 4.720538 4.510596 1.770761 37 H 8.965584 2.478240 4.895746 4.822474 1.768275 38 H 8.709430 4.022241 2.545742 3.481927 3.454305 39 H 10.408071 4.282996 4.487152 4.649085 3.448988 40 H 13.900019 4.517297 6.117730 4.698642 6.450257 41 H 12.872357 5.771632 6.550044 6.199916 5.485910 42 H 11.973118 4.688917 3.629483 2.539830 6.708886 43 H 6.615122 5.155868 4.592147 5.172375 5.905834 44 H 11.435042 6.842504 4.769287 5.174319 7.099394 45 H 4.570845 6.831905 5.888913 6.924349 6.652144 46 H 4.585095 5.545911 4.558627 5.987295 3.697000 47 H 2.667649 8.935607 7.699248 9.002733 8.120236 48 H 2.667086 8.014902 6.756764 8.325318 5.958254 36 37 38 39 40 36 H 0.000000 37 H 1.767779 0.000000 38 H 3.937630 4.793029 0.000000 39 H 3.067609 4.612878 2.379418 0.000000 40 H 4.970286 6.177645 5.967622 4.938643 0.000000 41 H 4.440592 6.205523 4.704762 2.493395 4.285955 42 H 6.206479 6.991002 4.557241 5.335070 4.238676 43 H 6.832029 5.669177 6.558121 8.231613 9.346301 44 H 7.099086 8.262396 3.736800 4.558525 6.585612 45 H 7.977896 6.747779 7.395490 9.195857 11.168970 46 H 5.419219 4.821076 4.420956 5.907974 9.450389 47 H 9.679851 8.503427 8.777022 10.624986 13.259571 48 H 7.722790 7.086431 6.487425 7.964987 11.868318 41 42 43 44 45 41 H 0.000000 42 H 6.123846 0.000000 43 H 10.392677 7.472876 0.000000 44 H 5.454699 4.156148 9.288276 0.000000 45 H 11.553549 9.195071 2.250836 10.243068 0.000000 46 H 8.364145 8.099291 4.773414 7.760678 4.281693 47 H 13.081532 11.169101 4.692689 11.530528 2.449076 48 H 10.386341 10.307712 6.321923 9.410289 4.943807 46 47 48 46 H 0.000000 47 H 4.942025 0.000000 48 H 2.474355 4.290959 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900606 0.0620380 0.0603188 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5665490463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.5267261361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000122 -0.000246 -0.000217 Rot= 1.000000 0.000087 -0.000020 0.000045 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 3.77D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3165 2873. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1459 486. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866209 A.U. after 8 cycles NFock= 8 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 0.000082250 -0.000039840 0.000208328 2 9 -0.000045713 0.000037873 0.000102119 3 9 0.000092486 0.000009951 0.000017047 4 8 -0.000075165 -0.000068578 0.000045723 5 7 0.000059235 -0.000143228 -0.000076596 6 7 -0.000155239 0.000012935 -0.000028421 7 7 0.000055199 -0.000033761 0.000107524 8 7 -0.000105643 0.000046422 0.000075485 9 7 0.000112603 0.000017392 -0.000016866 10 6 0.000035152 0.000179697 -0.000058129 11 6 0.000009500 -0.000157325 0.000013555 12 6 -0.000019923 0.000027132 0.000008152 13 6 0.000020795 -0.000059871 0.000205158 14 6 0.000002702 0.000003405 0.000024419 15 6 0.000022209 0.000042428 -0.000205013 16 6 -0.000007891 0.000013127 -0.000195044 17 6 -0.000137072 -0.000011669 -0.000171692 18 6 0.000101018 -0.000021818 0.000064547 19 6 0.000051083 -0.000003139 0.000043906 20 6 0.000156411 0.000048558 0.000000535 21 6 -0.000074780 0.000209304 -0.000024697 22 6 -0.000057630 0.000011751 -0.000093147 23 6 -0.000178354 -0.000041318 0.000022403 24 6 -0.000036290 0.000007130 0.000034798 25 6 0.000022461 -0.000061035 -0.000003574 26 6 -0.000024371 -0.000007278 0.000066416 27 6 0.000026445 -0.000018357 -0.000049611 28 6 0.000083004 0.000007001 0.000022261 29 6 -0.000041361 0.000021044 -0.000074469 30 6 0.000042990 -0.000001558 0.000020869 31 6 -0.000183274 -0.000010053 0.000020429 32 1 -0.000003623 0.000062408 -0.000047310 33 1 -0.000017016 0.000001523 -0.000002048 34 1 0.000078628 0.000006981 -0.000024614 35 1 0.000026740 0.000009112 -0.000034924 36 1 0.000032679 0.000002151 0.000015984 37 1 0.000005668 0.000008746 -0.000004639 38 1 -0.000002363 -0.000030376 0.000014217 39 1 0.000011610 0.000022423 0.000016585 40 1 -0.000010236 -0.000003939 0.000004953 41 1 -0.000003921 -0.000006340 -0.000011079 42 1 0.000041598 -0.000078312 -0.000039541 43 1 -0.000001261 -0.000030763 0.000007924 44 1 -0.000005077 -0.000009724 0.000019912 45 1 0.000007644 0.000021619 -0.000030150 46 1 0.000029595 0.000014057 0.000001447 47 1 -0.000014641 -0.000002581 0.000001025 48 1 -0.000008859 -0.000003304 0.000005843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209304 RMS 0.000068372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177391 RMS 0.000038207 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= -3.53D-07 DEPred=-7.12D-07 R= 4.96D-01 Trust test= 4.96D-01 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00136 0.00383 0.00445 0.00682 0.00862 Eigenvalues --- 0.01005 0.01154 0.01320 0.01561 0.01724 Eigenvalues --- 0.01732 0.01758 0.01770 0.01841 0.02026 Eigenvalues --- 0.02114 0.02120 0.02182 0.02188 0.02203 Eigenvalues --- 0.02224 0.02226 0.02230 0.02237 0.02256 Eigenvalues --- 0.02260 0.02285 0.02289 0.02314 0.02318 Eigenvalues --- 0.02331 0.02366 0.02441 0.02526 0.02578 Eigenvalues --- 0.02620 0.02995 0.03974 0.04834 0.04910 Eigenvalues --- 0.05472 0.05649 0.05679 0.05749 0.05956 Eigenvalues --- 0.06659 0.07341 0.07894 0.09247 0.12676 Eigenvalues --- 0.15390 0.15972 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16013 0.16075 0.16255 0.16845 Eigenvalues --- 0.17610 0.18581 0.19084 0.22035 0.22328 Eigenvalues --- 0.22414 0.22791 0.23244 0.23645 0.24027 Eigenvalues --- 0.24222 0.24393 0.24796 0.24921 0.24995 Eigenvalues --- 0.24998 0.25058 0.25188 0.25549 0.25775 Eigenvalues --- 0.27354 0.27899 0.28947 0.29400 0.29968 Eigenvalues --- 0.31059 0.31944 0.32846 0.33680 0.34901 Eigenvalues --- 0.34974 0.34989 0.35020 0.35305 0.35416 Eigenvalues --- 0.35850 0.35933 0.35954 0.35984 0.36036 Eigenvalues --- 0.36084 0.36150 0.36230 0.36342 0.36484 Eigenvalues --- 0.36496 0.39985 0.41362 0.42128 0.42896 Eigenvalues --- 0.43484 0.44014 0.45929 0.46363 0.46494 Eigenvalues --- 0.47310 0.47742 0.48021 0.48030 0.48197 Eigenvalues --- 0.48511 0.48819 0.49163 0.49566 0.52693 Eigenvalues --- 0.53264 0.53771 0.55478 0.57143 0.60977 Eigenvalues --- 0.63665 0.65686 1.28665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.73078080D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51487 -0.70359 0.10086 -0.02475 -0.14825 RFO-DIIS coefs: 0.06915 0.16728 -0.00395 0.02839 Iteration 1 RMS(Cart)= 0.00800893 RMS(Int)= 0.00000974 Iteration 2 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29369 0.00018 0.00061 0.00012 0.00073 3.29442 R2 3.23255 -0.00005 0.00020 -0.00021 -0.00001 3.23254 R3 2.55473 0.00008 0.00030 -0.00002 0.00029 2.55502 R4 2.53277 -0.00009 -0.00042 0.00007 -0.00035 2.53242 R5 2.65788 -0.00012 -0.00019 -0.00013 -0.00032 2.65756 R6 1.83619 -0.00003 -0.00007 -0.00003 -0.00011 1.83608 R7 2.55173 -0.00012 0.00001 -0.00020 -0.00018 2.55155 R8 2.73111 -0.00005 -0.00049 0.00010 -0.00039 2.73073 R9 2.53000 0.00009 0.00024 0.00000 0.00024 2.53025 R10 2.44769 -0.00006 -0.00029 0.00008 -0.00021 2.44748 R11 2.59939 0.00010 0.00009 0.00010 0.00019 2.59958 R12 2.49502 0.00004 -0.00001 0.00005 0.00004 2.49505 R13 2.49640 -0.00003 -0.00024 0.00007 -0.00017 2.49623 R14 2.55485 0.00005 0.00008 0.00006 0.00014 2.55499 R15 2.19111 0.00011 -0.00000 0.00006 0.00006 2.19117 R16 2.93530 0.00008 0.00049 -0.00005 0.00044 2.93574 R17 2.91678 -0.00000 -0.00019 0.00018 -0.00000 2.91678 R18 2.88449 0.00004 0.00018 0.00001 0.00018 2.88467 R19 2.88390 -0.00002 0.00017 -0.00016 0.00001 2.88391 R20 2.83494 -0.00002 0.00002 -0.00006 -0.00003 2.83491 R21 2.06069 -0.00005 0.00012 -0.00012 0.00000 2.06069 R22 2.05701 -0.00002 0.00002 -0.00004 -0.00002 2.05699 R23 2.05141 -0.00005 -0.00010 -0.00008 -0.00018 2.05122 R24 2.62704 -0.00002 -0.00025 0.00010 -0.00016 2.62689 R25 2.63046 0.00013 0.00029 0.00005 0.00034 2.63080 R26 2.05400 0.00004 0.00002 0.00006 0.00009 2.05409 R27 2.05739 -0.00004 -0.00008 -0.00002 -0.00010 2.05730 R28 2.05689 -0.00001 -0.00003 0.00000 -0.00002 2.05686 R29 2.60847 -0.00002 -0.00010 0.00001 -0.00009 2.60838 R30 2.62352 -0.00010 -0.00017 -0.00007 -0.00024 2.62328 R31 2.04020 0.00000 -0.00003 0.00003 0.00000 2.04020 R32 2.58629 -0.00004 -0.00011 -0.00001 -0.00012 2.58617 R33 2.77128 -0.00001 0.00007 -0.00005 0.00002 2.77129 R34 2.61407 0.00001 0.00014 -0.00007 0.00008 2.61414 R35 2.03876 0.00001 0.00003 0.00000 0.00004 2.03880 R36 2.61148 0.00008 0.00017 0.00004 0.00021 2.61168 R37 2.04009 0.00001 0.00006 -0.00001 0.00005 2.04014 R38 2.03552 -0.00002 0.00000 -0.00005 -0.00005 2.03547 R39 2.03389 0.00001 0.00005 -0.00002 0.00004 2.03393 R40 2.64367 0.00003 -0.00005 0.00006 0.00001 2.64368 R41 2.64304 0.00005 0.00026 -0.00005 0.00021 2.64325 R42 2.03537 -0.00002 0.00000 -0.00003 -0.00003 2.03534 R43 2.60995 0.00003 -0.00006 0.00007 0.00001 2.60996 R44 2.04224 -0.00003 0.00001 -0.00007 -0.00006 2.04218 R45 2.61167 -0.00003 -0.00016 0.00004 -0.00011 2.61156 R46 2.04029 -0.00003 -0.00006 -0.00002 -0.00008 2.04021 R47 2.64365 0.00003 0.00014 -0.00004 0.00010 2.64375 R48 2.04137 -0.00001 0.00003 -0.00004 -0.00001 2.04137 R49 2.64131 0.00004 0.00003 0.00006 0.00009 2.64140 R50 2.04162 -0.00001 0.00006 -0.00005 0.00001 2.04164 R51 2.69632 -0.00006 -0.00008 -0.00007 -0.00015 2.69617 A1 1.56046 -0.00004 -0.00011 -0.00010 -0.00021 1.56026 A2 1.86466 -0.00002 0.00009 -0.00026 -0.00018 1.86448 A3 2.09337 -0.00001 -0.00025 -0.00000 -0.00025 2.09312 A4 1.91279 -0.00003 0.00002 -0.00004 -0.00002 1.91277 A5 2.26789 0.00004 0.00024 0.00013 0.00038 2.26827 A6 1.95347 -0.00002 0.00023 -0.00017 0.00007 1.95353 A7 1.79038 -0.00000 0.00008 -0.00014 -0.00007 1.79032 A8 1.79190 -0.00011 0.00029 -0.00047 -0.00019 1.79171 A9 1.87175 -0.00003 0.00083 -0.00063 0.00020 1.87194 A10 1.89691 0.00005 0.00021 -0.00009 0.00013 1.89703 A11 1.92979 -0.00004 0.00011 -0.00062 -0.00051 1.92928 A12 1.92186 -0.00004 -0.00096 0.00050 -0.00046 1.92140 A13 1.91265 0.00003 -0.00053 0.00013 -0.00040 1.91225 A14 1.93000 0.00002 0.00035 0.00066 0.00102 1.93102 A15 1.93846 0.00004 0.00040 -0.00016 0.00024 1.93870 A16 1.94807 -0.00001 -0.00026 0.00005 -0.00020 1.94787 A17 1.85479 -0.00003 -0.00051 0.00003 -0.00048 1.85431 A18 1.92377 -0.00005 -0.00003 -0.00024 -0.00027 1.92350 A19 1.91254 0.00002 0.00035 0.00009 0.00044 1.91298 A20 1.88397 0.00002 0.00005 0.00026 0.00030 1.88428 A21 1.92838 0.00004 -0.00006 0.00025 0.00018 1.92856 A22 1.90199 -0.00002 0.00009 -0.00029 -0.00021 1.90178 A23 1.88046 0.00001 0.00039 0.00015 0.00054 1.88099 A24 1.89143 0.00001 -0.00026 -0.00005 -0.00031 1.89112 A25 1.95379 -0.00003 -0.00009 0.00018 0.00009 1.95388 A26 1.90724 -0.00001 -0.00005 -0.00026 -0.00031 1.90693 A27 2.13786 0.00015 0.00024 0.00050 0.00074 2.13859 A28 2.11132 -0.00011 -0.00013 -0.00041 -0.00054 2.11078 A29 2.03401 -0.00004 -0.00011 -0.00008 -0.00020 2.03381 A30 1.91684 0.00001 -0.00030 0.00019 -0.00011 1.91673 A31 1.92993 -0.00000 0.00017 -0.00010 0.00008 1.93001 A32 1.92182 -0.00001 -0.00001 -0.00004 -0.00005 1.92177 A33 1.90166 -0.00000 0.00012 -0.00004 0.00008 1.90174 A34 1.89808 -0.00001 0.00004 -0.00004 0.00000 1.89808 A35 1.89499 0.00000 -0.00002 0.00002 -0.00000 1.89499 A36 1.98680 0.00001 -0.00015 0.00012 -0.00003 1.98677 A37 2.11746 0.00002 0.00025 -0.00005 0.00020 2.11767 A38 2.17891 -0.00002 -0.00011 -0.00007 -0.00017 2.17874 A39 2.07535 0.00006 -0.00011 0.00024 0.00013 2.07547 A40 2.04836 -0.00009 -0.00002 -0.00028 -0.00029 2.04807 A41 2.15945 0.00003 0.00013 0.00003 0.00016 2.15961 A42 2.12924 0.00001 0.00002 0.00006 0.00008 2.12932 A43 2.06005 -0.00003 -0.00044 0.00004 -0.00040 2.05965 A44 2.09388 0.00001 0.00042 -0.00010 0.00033 2.09421 A45 2.00030 -0.00001 -0.00007 -0.00001 -0.00008 2.00023 A46 2.07500 0.00006 -0.00006 0.00022 0.00016 2.07516 A47 2.20788 -0.00006 0.00013 -0.00021 -0.00009 2.20779 A48 2.04405 0.00001 0.00009 -0.00002 0.00007 2.04413 A49 2.11351 -0.00000 0.00004 -0.00001 0.00003 2.11354 A50 2.12562 -0.00001 -0.00014 0.00003 -0.00011 2.12551 A51 2.06676 0.00001 0.00010 -0.00002 0.00008 2.06685 A52 2.12234 -0.00000 0.00013 -0.00006 0.00007 2.12241 A53 2.09408 -0.00001 -0.00023 0.00008 -0.00015 2.09393 A54 1.92585 0.00008 -0.00019 0.00031 0.00013 1.92597 A55 2.14212 -0.00012 -0.00036 -0.00032 -0.00068 2.14144 A56 2.21519 0.00004 0.00054 0.00002 0.00056 2.21575 A57 1.92373 0.00006 0.00009 0.00016 0.00024 1.92397 A58 2.10811 -0.00005 0.00011 -0.00021 -0.00010 2.10801 A59 2.25135 -0.00002 -0.00020 0.00005 -0.00015 2.25121 A60 2.06710 0.00002 0.00014 -0.00000 0.00013 2.06724 A61 2.08322 0.00000 0.00010 -0.00003 0.00007 2.08329 A62 2.13286 -0.00002 -0.00024 0.00004 -0.00020 2.13266 A63 2.12429 -0.00004 -0.00005 -0.00011 -0.00016 2.12413 A64 2.08391 0.00004 -0.00010 0.00017 0.00007 2.08397 A65 2.07499 0.00000 0.00015 -0.00006 0.00009 2.07508 A66 2.00363 0.00006 -0.00020 0.00036 0.00016 2.00379 A67 2.12312 -0.00003 0.00009 -0.00014 -0.00005 2.12307 A68 2.15642 -0.00004 0.00012 -0.00022 -0.00010 2.15631 A69 2.10842 -0.00000 -0.00010 0.00005 -0.00005 2.10838 A70 2.09924 0.00001 0.00000 0.00002 0.00003 2.09927 A71 2.07550 -0.00001 0.00009 -0.00007 0.00002 2.07552 A72 2.10871 0.00001 -0.00011 0.00008 -0.00003 2.10868 A73 2.07336 0.00001 -0.00008 0.00009 0.00000 2.07336 A74 2.10111 -0.00002 0.00019 -0.00016 0.00003 2.10114 A75 2.09049 -0.00002 -0.00001 -0.00007 -0.00008 2.09041 A76 2.09997 0.00000 0.00004 -0.00002 0.00002 2.09999 A77 2.09271 0.00002 -0.00003 0.00009 0.00006 2.09278 A78 2.09011 -0.00003 -0.00000 -0.00008 -0.00008 2.09002 A79 2.10084 0.00000 0.00004 -0.00001 0.00003 2.10087 A80 2.09224 0.00002 -0.00004 0.00009 0.00005 2.09229 A81 2.09364 0.00004 0.00007 0.00008 0.00015 2.09379 A82 2.09430 -0.00002 -0.00015 -0.00002 -0.00017 2.09413 A83 2.09524 -0.00002 0.00008 -0.00005 0.00002 2.09527 A84 3.14268 -0.00008 0.00178 -0.00246 -0.00069 3.14200 A85 3.14170 0.00002 0.00007 0.00027 0.00034 3.14203 D1 0.00560 0.00000 0.00030 -0.00023 0.00006 0.00567 D2 -3.13052 0.00000 0.00001 -0.00004 -0.00003 -3.13055 D3 -0.00511 -0.00000 -0.00021 0.00022 0.00001 -0.00510 D4 3.13492 0.00001 -0.00009 0.00034 0.00025 3.13517 D5 -2.88898 0.00001 0.00090 -0.00095 -0.00005 -2.88903 D6 -0.81173 -0.00002 0.00034 -0.00075 -0.00042 -0.81215 D7 1.30974 0.00001 0.00098 -0.00038 0.00060 1.31034 D8 3.02572 0.00000 0.00048 -0.00014 0.00034 3.02606 D9 0.01492 -0.00002 0.00037 -0.00080 -0.00042 0.01450 D10 -1.00838 -0.00004 -0.00234 -0.00060 -0.00294 -1.01132 D11 1.06794 -0.00002 -0.00265 -0.00069 -0.00334 1.06460 D12 3.13547 -0.00004 -0.00244 -0.00108 -0.00352 3.13195 D13 1.97227 -0.00002 -0.00224 0.00018 -0.00206 1.97021 D14 -2.23459 0.00000 -0.00254 0.00009 -0.00245 -2.23705 D15 -0.16707 -0.00002 -0.00234 -0.00030 -0.00263 -0.16970 D16 -0.02126 0.00001 -0.00049 0.00086 0.00038 -0.02089 D17 3.12790 -0.00002 -0.00083 -0.00004 -0.00087 3.12703 D18 -3.01492 -0.00001 -0.00056 0.00014 -0.00042 -3.01533 D19 0.13425 -0.00004 -0.00090 -0.00076 -0.00166 0.13258 D20 -0.00438 -0.00000 -0.00029 0.00017 -0.00012 -0.00450 D21 3.13152 -0.00000 0.00000 -0.00003 -0.00002 3.13150 D22 0.00029 0.00000 0.00013 0.00000 0.00013 0.00042 D23 -3.13813 0.00001 0.00079 -0.00005 0.00074 -3.13739 D24 -0.00418 0.00002 -0.00015 0.00049 0.00034 -0.00384 D25 3.13230 0.00000 -0.00015 0.00026 0.00010 3.13240 D26 0.01727 -0.00001 0.00036 -0.00052 -0.00016 0.01711 D27 -3.13230 0.00003 0.00072 0.00043 0.00115 -3.13114 D28 -0.00801 -0.00001 -0.00013 0.00000 -0.00012 -0.00813 D29 3.13881 0.00000 -0.00013 0.00024 0.00012 3.13892 D30 -0.92879 0.00006 0.00452 0.00067 0.00520 -0.92360 D31 1.22569 0.00002 0.00459 0.00028 0.00486 1.23055 D32 -3.00772 0.00003 0.00420 0.00063 0.00483 -3.00289 D33 -2.98990 0.00004 0.00432 0.00086 0.00518 -2.98471 D34 -0.83541 0.00000 0.00438 0.00047 0.00485 -0.83056 D35 1.21436 0.00001 0.00399 0.00083 0.00482 1.21918 D36 1.16664 0.00001 0.00484 -0.00037 0.00447 1.17111 D37 -2.96206 -0.00002 0.00490 -0.00076 0.00414 -2.95792 D38 -0.91228 -0.00002 0.00452 -0.00041 0.00411 -0.90818 D39 1.28690 0.00002 0.00117 0.00002 0.00119 1.28810 D40 -0.79582 0.00001 0.00126 0.00027 0.00153 -0.79429 D41 -2.90043 0.00003 0.00156 0.00050 0.00206 -2.89837 D42 -2.95076 -0.00001 0.00174 -0.00050 0.00124 -2.94951 D43 1.24971 -0.00002 0.00184 -0.00026 0.00158 1.25129 D44 -0.85490 0.00001 0.00213 -0.00002 0.00211 -0.85280 D45 -0.83444 0.00002 0.00068 0.00043 0.00110 -0.83333 D46 -2.91716 0.00001 0.00077 0.00067 0.00144 -2.91572 D47 1.26141 0.00004 0.00106 0.00091 0.00197 1.26338 D48 -3.04221 0.00001 0.00342 -0.00003 0.00339 -3.03881 D49 0.09803 0.00001 0.00426 0.00008 0.00434 0.10237 D50 1.18137 0.00005 0.00267 0.00104 0.00370 1.18507 D51 -1.96158 0.00004 0.00350 0.00115 0.00465 -1.95693 D52 -0.94039 0.00006 0.00399 -0.00011 0.00388 -0.93651 D53 2.19984 0.00005 0.00483 0.00000 0.00483 2.20467 D54 1.12578 -0.00001 0.00071 -0.00037 0.00034 1.12612 D55 -0.97350 -0.00001 0.00065 -0.00038 0.00026 -0.97323 D56 -3.06769 -0.00001 0.00056 -0.00032 0.00025 -3.06744 D57 -1.04256 0.00001 0.00078 -0.00015 0.00064 -1.04192 D58 3.14135 0.00000 0.00072 -0.00016 0.00055 -3.14128 D59 1.04716 0.00001 0.00064 -0.00010 0.00054 1.04770 D60 -3.11346 -0.00000 0.00053 -0.00037 0.00016 -3.11330 D61 1.07045 -0.00001 0.00047 -0.00039 0.00008 1.07053 D62 -1.02374 -0.00001 0.00039 -0.00032 0.00006 -1.02368 D63 1.84060 0.00001 0.00324 0.00122 0.00445 1.84506 D64 -1.29490 0.00000 0.00292 0.00143 0.00435 -1.29054 D65 -2.27980 0.00002 0.00355 0.00087 0.00441 -2.27538 D66 0.86789 0.00002 0.00323 0.00108 0.00431 0.87220 D67 -0.19150 0.00003 0.00398 0.00100 0.00497 -0.18653 D68 2.95619 0.00003 0.00366 0.00121 0.00487 2.96106 D69 0.00416 0.00004 0.00092 0.00051 0.00144 0.00560 D70 3.13763 0.00001 0.00074 0.00020 0.00093 3.13856 D71 -3.13613 0.00005 0.00012 0.00041 0.00053 -3.13560 D72 -0.00266 0.00001 -0.00006 0.00009 0.00003 -0.00264 D73 -3.13936 -0.00001 -0.00097 -0.00013 -0.00110 -3.14046 D74 0.00910 -0.00001 -0.00132 -0.00019 -0.00151 0.00759 D75 0.00095 -0.00002 -0.00018 -0.00002 -0.00020 0.00075 D76 -3.13377 -0.00002 -0.00053 -0.00008 -0.00062 -3.13439 D77 3.13595 -0.00003 0.00010 -0.00035 -0.00025 3.13570 D78 -0.00277 -0.00003 0.00009 -0.00032 -0.00024 -0.00301 D79 0.00237 -0.00000 0.00028 -0.00004 0.00024 0.00261 D80 -3.13636 0.00001 0.00028 -0.00002 0.00026 -3.13610 D81 0.00090 0.00001 0.00019 -0.00009 0.00010 0.00101 D82 -3.14092 0.00001 0.00003 0.00013 0.00017 -3.14076 D83 3.13550 0.00000 0.00055 -0.00003 0.00052 3.13602 D84 -0.00633 0.00001 0.00039 0.00019 0.00058 -0.00574 D85 0.00391 0.00000 0.00009 -0.00017 -0.00008 0.00383 D86 -3.13596 -0.00001 -0.00004 -0.00031 -0.00035 -3.13631 D87 -3.14114 -0.00001 -0.00062 -0.00012 -0.00074 3.14130 D88 0.00217 -0.00002 -0.00076 -0.00025 -0.00101 0.00116 D89 -3.04278 -0.00004 0.00124 -0.00214 -0.00091 -3.04369 D90 0.09856 -0.00004 0.00163 -0.00231 -0.00068 0.09788 D91 0.10240 -0.00003 0.00198 -0.00220 -0.00022 0.10219 D92 -3.03944 -0.00003 0.00237 -0.00237 0.00001 -3.03943 D93 -3.14111 -0.00000 -0.00007 -0.00011 -0.00018 -3.14129 D94 -0.00032 -0.00001 -0.00027 -0.00008 -0.00035 -0.00067 D95 -0.00241 -0.00001 -0.00006 -0.00014 -0.00020 -0.00261 D96 3.13838 -0.00002 -0.00026 -0.00011 -0.00037 3.13801 D97 3.13954 0.00000 -0.00016 0.00018 0.00002 3.13956 D98 -0.00124 0.00001 0.00004 0.00014 0.00018 -0.00106 D99 -0.00182 -0.00000 -0.00001 -0.00004 -0.00005 -0.00187 D100 3.14058 0.00000 0.00020 -0.00008 0.00012 3.14071 D101 -3.13842 0.00000 0.00049 -0.00017 0.00032 -3.13810 D102 0.01052 -0.00001 0.00052 -0.00036 0.00016 0.01068 D103 0.00342 0.00000 0.00010 -0.00000 0.00010 0.00352 D104 -3.13082 -0.00001 0.00013 -0.00020 -0.00007 -3.13089 D105 3.13948 -0.00000 -0.00046 0.00015 -0.00031 3.13917 D106 -0.00049 0.00000 -0.00029 0.00017 -0.00012 -0.00061 D107 -0.00235 -0.00000 -0.00008 -0.00001 -0.00009 -0.00244 D108 3.14086 0.00000 0.00009 0.00001 0.00010 3.14096 D109 -0.00229 0.00000 -0.00003 0.00001 -0.00003 -0.00232 D110 -3.14005 -0.00000 -0.00004 -0.00004 -0.00008 -3.14013 D111 3.13205 0.00001 -0.00007 0.00020 0.00013 3.13218 D112 -0.00570 0.00000 -0.00007 0.00015 0.00008 -0.00562 D113 0.00017 -0.00000 0.00000 0.00002 0.00002 0.00019 D114 -3.14045 -0.00000 0.00009 -0.00005 0.00004 -3.14041 D115 3.14012 -0.00000 -0.00018 -0.00000 -0.00018 3.13994 D116 -0.00050 -0.00000 -0.00009 -0.00007 -0.00016 -0.00066 D117 0.00005 -0.00000 -0.00005 0.00000 -0.00005 0.00001 D118 -3.13968 -0.00000 -0.00013 0.00001 -0.00012 -3.13981 D119 3.13782 0.00000 -0.00004 0.00005 0.00001 3.13783 D120 -0.00192 0.00000 -0.00012 0.00005 -0.00007 -0.00199 D121 0.00100 0.00000 0.00007 -0.00001 0.00005 0.00105 D122 3.14074 0.00000 0.00015 -0.00002 0.00013 3.14087 D123 -3.14156 0.00000 -0.00002 0.00005 0.00003 -3.14153 D124 -0.00182 0.00000 0.00006 0.00005 0.00011 -0.00171 Item Value Threshold Converged? Maximum Force 0.000177 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.029760 0.000006 NO RMS Displacement 0.008016 0.000004 NO Predicted change in Energy=-1.649106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745976 -1.560494 2.604810 2 9 0 -3.558906 -0.947483 1.732843 3 9 0 -6.923038 -0.957707 -1.511275 4 8 0 -0.781722 0.316445 -1.211929 5 7 0 -2.187304 1.986929 0.809368 6 7 0 1.564708 -1.043888 0.237502 7 7 0 -1.979320 2.726810 -0.300773 8 7 0 -3.802583 3.456156 0.800625 9 7 0 8.660766 0.770848 -1.747270 10 6 0 -1.503112 -0.184030 -0.113360 11 6 0 -0.863245 -1.544851 0.276754 12 6 0 -1.378837 0.815014 1.056613 13 6 0 -2.968042 -0.396245 -0.486389 14 6 0 -0.773823 -2.475240 -0.929628 15 6 0 0.492867 -1.361557 0.891462 16 6 0 -3.929988 -0.770132 0.444856 17 6 0 -3.405850 -0.220219 -1.796142 18 6 0 2.657784 -0.933241 1.065341 19 6 0 -5.261022 -0.965311 0.135875 20 6 0 -4.732694 -0.405948 -2.159508 21 6 0 -3.282962 2.424978 1.442164 22 6 0 2.398630 -1.176620 2.386898 23 6 0 -5.636887 -0.775619 -1.181845 24 6 0 3.954491 -0.573109 0.482679 25 6 0 -2.973099 3.595045 -0.257997 26 6 0 5.125402 -0.556963 1.248081 27 6 0 4.028451 -0.236185 -0.872870 28 6 0 6.336271 -0.210857 0.681038 29 6 0 5.234633 0.110555 -1.451454 30 6 0 6.397169 0.125623 -0.675539 31 6 0 7.645994 0.481753 -1.266494 32 1 0 -1.517369 -1.984631 1.030304 33 1 0 -0.336167 1.115953 1.141054 34 1 0 -1.703473 0.380910 1.997033 35 1 0 -0.099941 -2.053680 -1.671037 36 1 0 -1.755083 -2.612289 -1.380806 37 1 0 -0.393604 -3.448356 -0.624354 38 1 0 -1.024526 1.252623 -1.304932 39 1 0 -2.677160 0.063647 -2.540474 40 1 0 -5.973113 -1.250771 0.894451 41 1 0 -5.065119 -0.268422 -3.177403 42 1 0 -3.650664 1.974190 2.348686 43 1 0 3.073220 -1.150607 3.225165 44 1 0 -3.094890 4.352175 -1.014283 45 1 0 5.095682 -0.822949 2.295090 46 1 0 3.123952 -0.249739 -1.462198 47 1 0 7.235877 -0.202283 1.279004 48 1 0 5.283268 0.370586 -2.498953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434876 0.000000 3 F 8.724636 4.673519 0.000000 4 O 4.519320 4.240512 6.279238 0.000000 5 N 4.940845 3.368215 6.040153 2.975201 0.000000 6 N 2.557606 5.338236 8.666457 3.075238 4.857003 7 N 5.852404 4.486771 6.283417 2.841532 1.350220 8 N 7.007943 4.507821 5.879142 4.799350 2.183537 9 N 9.328432 12.821241 15.681152 9.468561 11.211417 10 C 3.787017 2.866638 5.650517 1.406319 2.456137 11 C 2.830138 3.121479 6.345303 2.384794 3.809236 12 C 3.543273 2.883814 6.361977 2.398207 1.445038 13 C 4.970404 2.361773 4.124030 2.411293 2.822775 14 C 3.954592 4.144814 6.360351 2.805933 4.993295 15 C 1.743330 4.158875 7.805888 2.977334 4.289804 16 C 5.211019 1.352059 3.580500 3.719834 3.281951 17 C 6.196965 3.606393 3.604948 2.741416 3.625609 18 C 2.533460 6.252439 9.921275 4.310205 5.662843 19 C 6.521803 2.334057 2.339969 4.850114 4.314749 20 C 7.351702 4.101394 2.349947 4.126735 4.584659 21 C 5.785160 3.396194 5.780615 4.212638 1.338949 22 C 1.710587 5.997710 10.106293 5.029457 5.790288 23 C 7.462957 3.583706 1.340099 4.976559 4.847291 24 C 3.971516 7.625890 11.065460 5.108298 6.661994 25 C 6.971855 4.994114 6.156320 4.057258 2.083933 26 C 4.693310 8.706590 12.366873 6.458220 7.754968 27 C 4.962126 8.053798 10.993783 4.853671 6.812325 28 C 6.064141 9.978148 13.460062 7.384252 8.803298 29 C 6.276442 9.411988 12.204660 6.024640 7.982308 30 C 6.748308 10.299286 13.390294 7.201430 8.908568 31 C 8.171170 11.687110 14.642017 8.429514 10.162112 32 H 2.789568 2.395226 6.060978 3.296018 4.033723 33 H 3.236817 3.872212 7.397417 2.524729 2.072515 34 H 3.184061 2.297184 6.429928 3.339344 2.055222 35 H 4.386533 4.977400 6.912405 2.508605 5.180349 36 H 4.821483 3.964866 5.427930 3.090862 5.112385 37 H 3.910264 4.672246 7.044393 3.830092 5.900444 38 H 5.131704 4.526767 6.302426 0.971614 2.522206 39 H 6.389807 4.478961 4.486635 2.328438 3.893638 40 H 6.940275 2.573574 2.603029 5.817521 4.982198 41 H 8.298931 5.180764 2.589008 4.748963 5.409508 42 H 5.647126 2.987282 5.848397 4.863838 2.123931 43 H 2.443135 6.800984 11.063283 6.058103 6.584324 44 H 7.925260 5.987352 6.564797 4.655849 3.121506 45 H 4.422650 8.673726 12.607783 6.938391 7.946362 46 H 4.890132 7.440142 10.072022 3.954426 6.194524 47 H 6.761753 10.829988 14.450993 8.411641 9.685532 48 H 7.096794 9.890877 12.318026 6.200279 8.328685 6 7 8 9 10 6 N 0.000000 7 N 5.202695 0.000000 8 N 7.026758 2.251513 0.000000 9 N 7.588585 10.914649 13.001451 0.000000 10 C 3.205305 2.955484 4.401578 10.338562 0.000000 11 C 2.479407 4.452668 5.824451 10.008292 1.553529 12 C 3.576439 2.420339 3.593843 10.423883 1.543492 13 C 4.635654 3.281083 4.146548 11.755046 1.526502 14 C 2.979881 5.376803 6.881034 10.010849 2.539252 15 C 1.295153 4.924214 6.455192 8.844469 2.525900 16 C 5.505418 4.073042 4.243149 12.872728 2.558290 17 C 5.433285 3.599458 4.518443 12.107346 2.540370 18 C 1.375636 6.063412 7.814936 6.844742 4.389044 19 C 6.826939 4.959031 4.703010 14.155446 3.846350 20 C 6.768301 4.566195 4.954123 13.451378 3.829644 21 C 6.081460 2.197366 1.320949 12.472421 3.520574 22 C 2.309317 6.451883 7.901514 7.752311 4.739210 23 C 7.345031 5.140146 5.020237 14.392155 4.310422 24 C 2.448021 6.834718 8.746900 5.378468 5.503823 25 C 6.508219 1.320325 1.352040 12.064031 4.057486 26 C 3.733217 7.978671 9.798687 4.820167 6.777153 27 C 2.820521 6.723091 8.818110 4.820481 5.583705 28 C 4.863997 8.873719 10.782284 3.501957 7.879575 29 C 4.201626 7.759509 9.896272 3.501696 6.875644 30 C 5.055104 8.779077 10.830811 2.586270 7.926308 31 C 6.447606 9.930739 12.007914 1.159518 9.245492 32 H 3.318544 4.917606 5.905686 10.904220 2.133152 33 H 3.015733 2.715451 4.196246 9.455492 2.150644 34 H 3.975803 3.295338 3.910856 11.026754 2.193869 35 H 2.726400 5.316275 7.083570 9.205094 2.809064 36 H 4.012457 5.451856 6.765865 10.957637 2.750700 37 H 3.218579 6.383720 7.830964 10.052076 3.485391 38 H 3.789090 2.023164 4.123897 9.707351 1.926878 39 H 5.190109 3.549039 4.892712 11.387620 2.707511 40 H 7.569223 5.761953 5.184127 15.007200 4.704735 41 H 7.497835 5.173835 5.593852 13.839266 4.699296 42 H 6.384825 3.221717 2.148440 13.030586 3.915553 43 H 3.348601 7.279750 8.624230 7.722549 5.746549 44 H 7.238530 2.096522 2.144194 12.310915 4.891071 45 H 4.092708 8.330363 9.986155 5.620559 7.053575 46 H 2.439445 6.020974 8.175018 5.637302 4.820103 47 H 5.827107 9.797710 11.638755 3.483622 8.849233 48 H 4.828728 7.945374 10.146953 3.483207 7.214819 11 12 13 14 15 11 C 0.000000 12 C 2.538302 0.000000 13 C 2.516317 2.524594 0.000000 14 C 1.526099 3.890626 3.055042 0.000000 15 C 1.500168 2.875415 3.848142 2.482169 0.000000 16 C 3.167548 3.065176 1.390089 3.841612 4.484517 17 C 3.537850 3.649479 1.392162 3.572609 4.870920 18 C 3.659724 4.398952 5.860559 4.258356 2.213719 19 C 4.438035 4.369059 2.443113 4.852849 5.816800 20 C 4.712230 4.804429 2.431752 4.633275 6.126018 21 C 4.792990 2.523158 3.431879 5.994440 5.375687 22 C 3.902324 4.472753 6.137258 4.769719 2.429498 23 C 5.050434 5.066734 2.783939 5.157685 6.497369 24 C 4.919072 5.540819 6.992270 5.288636 3.573737 25 C 5.581754 3.463877 3.997823 6.491246 6.156467 26 C 6.146812 6.650121 8.278772 6.574425 4.715393 27 C 5.192584 5.836668 7.008988 5.298908 4.108489 28 C 7.333213 7.792070 9.379099 7.633813 5.959342 29 C 6.550663 7.108070 8.274786 6.562026 5.490056 30 C 7.510722 7.996367 9.381647 7.632311 6.287128 31 C 8.882336 9.324992 10.678821 8.930320 7.695570 32 H 1.090470 2.803194 2.632068 2.152880 2.109158 33 H 2.846876 1.088510 3.444137 4.168445 2.624433 34 H 2.715493 1.085461 2.893180 4.193709 3.013701 35 H 2.153004 4.159934 3.518023 1.086976 2.719716 36 H 2.163863 4.222437 2.679944 1.088675 3.432318 37 H 2.157751 4.687500 3.995266 1.088445 2.727317 38 H 3.217701 2.427742 2.676945 3.755086 3.736384 39 H 3.716763 3.897336 2.124942 3.558576 4.884512 40 H 5.155462 5.039954 3.415756 5.644397 6.466930 41 H 5.587147 5.717464 3.414034 5.323322 6.974369 42 H 4.944316 2.859080 3.758002 6.230649 5.515393 43 H 4.933996 5.327954 7.130325 5.815213 3.485526 44 H 6.435987 4.443530 4.779358 7.211666 7.010749 45 H 6.332743 6.792359 8.540629 6.897823 4.842125 46 H 4.538612 5.268132 6.171390 4.519860 3.701143 47 H 8.270597 8.677422 10.357326 8.613924 6.852903 48 H 7.010925 7.564603 8.527753 6.873853 6.119083 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.618938 6.742710 0.000000 19 C 1.380295 2.780201 7.973232 0.000000 20 C 2.749487 1.388181 8.080647 2.420909 0.000000 21 C 3.409104 4.183155 6.834625 4.136806 4.804987 22 C 6.632357 7.218345 1.368542 7.986365 8.492322 23 C 2.357900 2.379780 8.595130 1.383346 1.382044 24 C 7.887031 7.713117 1.466506 9.230372 9.081645 25 C 4.523760 4.136351 7.345981 5.117282 4.766536 26 C 9.093443 9.064378 2.502822 10.453782 10.431516 27 C 8.084445 7.491429 2.474122 9.372486 8.856744 28 C 10.284194 10.052135 3.768394 11.634586 11.429293 29 C 9.400100 8.653680 3.750190 10.669390 10.005785 30 C 10.426305 9.872919 4.258504 11.737203 11.240933 31 C 11.768573 11.086774 5.685236 13.063373 12.442565 32 H 2.763782 3.829923 4.305642 3.981703 4.796401 33 H 4.117955 4.453698 3.628866 5.440242 5.704326 34 H 2.948139 4.200907 4.649259 4.234663 5.203091 35 H 4.560018 3.782363 4.043290 5.575504 4.941258 36 H 3.384789 2.935904 5.317540 4.159864 3.786883 37 H 4.563125 4.568105 4.300214 5.516813 5.517305 38 H 3.949051 2.842754 4.894446 4.994302 4.151104 39 H 3.343196 1.079629 6.515928 3.859785 2.142632 40 H 2.146512 3.859038 8.638427 1.078888 3.402798 41 H 3.828968 2.159486 8.836634 3.391437 1.079597 42 H 3.351700 4.696271 7.063755 4.016273 5.211493 43 H 7.544521 8.249696 2.210130 8.890311 9.512177 44 H 5.391150 4.649170 8.084164 5.855821 5.160782 45 H 9.213516 9.453968 2.732726 10.580349 10.798810 46 H 7.325689 6.538402 2.659500 8.565843 7.889076 47 H 11.211369 11.077147 4.641001 12.572249 12.454378 48 H 9.739165 8.737492 4.614903 10.950297 10.051752 21 22 23 24 25 21 C 0.000000 22 C 6.792976 0.000000 23 C 4.761324 8.801492 0.000000 24 C 7.892393 2.531992 9.736846 0.000000 25 C 2.087012 7.656352 5.201151 8.118720 0.000000 26 C 8.923578 3.019299 11.035362 1.398976 9.224596 27 C 8.117754 3.763884 9.685309 1.398749 8.004880 28 C 10.002829 4.398599 12.130366 2.417322 10.101042 29 C 9.288650 4.942943 10.910909 2.418063 8.996271 30 C 10.172347 5.202180 12.078372 2.792198 10.000658 31 C 11.426069 6.605476 13.342529 4.218950 11.111922 32 H 4.767767 4.222354 4.829673 5.677459 5.908609 33 H 3.238490 3.779833 6.088640 4.657911 3.880290 34 H 2.642136 4.405127 5.187926 5.934305 4.126472 35 H 6.315221 4.845505 5.703553 4.823795 6.493059 36 H 5.973076 5.788788 4.298993 6.342717 6.424582 37 H 6.864033 4.693079 5.911543 5.329024 7.509828 38 H 3.744527 5.590065 5.040117 5.596379 3.221793 39 H 4.669506 7.181984 3.363067 7.315990 4.215217 40 H 4.587814 8.504057 2.156346 9.959223 5.814651 41 H 5.636566 9.353813 2.136918 9.738706 5.275022 42 H 1.077124 6.820779 4.896037 8.234627 3.143415 43 H 7.507660 1.076308 9.768742 2.937920 8.438697 44 H 3.127873 8.503786 5.725740 8.728865 1.077055 45 H 9.026527 2.721691 11.281815 2.156287 9.546840 46 H 7.525821 4.025014 8.781084 2.139371 7.307975 47 H 10.843205 5.057244 13.118404 3.396931 11.000239 48 H 9.650556 5.881031 11.058858 3.397990 9.142572 26 27 28 29 30 26 C 0.000000 27 C 2.409281 0.000000 28 C 1.381134 2.782319 0.000000 29 C 2.782985 1.381978 2.421659 0.000000 30 C 2.404918 2.404302 1.399010 1.397770 0.000000 31 C 3.708828 3.709042 2.447032 2.446765 1.426752 32 H 6.797946 6.118436 8.059027 7.492561 8.366779 33 H 5.713042 4.993402 6.818612 6.226214 7.044046 34 H 6.933547 6.439884 8.168201 7.752579 8.533945 35 H 6.169734 4.580827 7.095989 5.761060 6.924796 36 H 7.646992 6.273207 8.688387 7.501666 8.628601 37 H 6.505812 5.471231 7.581336 6.710216 7.674017 38 H 6.900297 5.285434 7.763194 6.364186 7.533115 39 H 8.695877 6.916359 9.575773 7.986529 9.264193 40 H 11.125802 10.207061 12.355076 11.531265 12.545247 41 H 11.113725 9.381094 12.036717 10.450236 11.738766 42 H 9.199859 8.615856 10.358298 9.841885 10.654674 43 H 2.910795 4.306103 4.243020 5.304056 5.281372 44 H 9.838249 8.474376 10.613302 9.357533 10.396042 45 H 1.080676 3.394001 2.125767 3.863591 3.379097 46 H 3.383164 1.079634 3.861860 2.141239 3.387282 47 H 2.140294 3.862550 1.080245 3.399742 2.152020 48 H 3.863358 2.141701 3.399887 1.080387 2.150726 31 32 33 34 35 31 C 0.000000 32 H 9.763481 0.000000 33 H 8.361424 3.319808 0.000000 34 H 9.903198 2.562223 1.772714 0.000000 35 H 8.160367 3.051412 4.243846 4.685433 0.000000 36 H 9.897798 2.502782 4.719416 4.513502 1.770811 37 H 8.971802 2.478555 4.894168 4.821899 1.768305 38 H 8.704806 4.021944 2.544674 3.481929 3.452612 39 H 10.409868 4.276800 4.487899 4.651633 3.446891 40 H 13.897893 4.517816 6.118608 4.701904 6.459145 41 H 12.875820 5.765129 6.551988 6.204602 5.487193 42 H 11.954555 4.686293 3.630541 2.540423 6.707424 43 H 6.614369 5.156211 4.593989 5.164363 5.904005 44 H 11.419737 6.842808 4.767511 5.174458 7.101833 45 H 4.570692 6.832396 5.881847 6.911340 6.651267 46 H 4.585003 5.546555 4.540315 5.972272 3.700175 47 H 2.667520 8.936326 7.687173 8.987083 8.120630 48 H 2.667169 8.015695 6.736711 8.308343 5.961665 36 37 38 39 40 36 H 0.000000 37 H 1.767725 0.000000 38 H 3.934083 4.791707 0.000000 39 H 3.058707 4.606551 2.381476 0.000000 40 H 4.982200 6.186039 5.965969 4.938594 0.000000 41 H 4.435968 6.201056 4.705966 2.493651 4.285961 42 H 6.207908 6.989378 4.556992 5.338704 4.231896 43 H 6.831104 5.667214 6.564207 8.233096 9.342291 44 H 7.101632 8.264217 3.738731 4.571130 6.581827 45 H 7.977902 6.748939 7.397642 9.197054 11.165261 46 H 5.421553 4.827662 4.414940 5.908789 9.450527 47 H 9.680913 8.506982 8.776545 10.626732 13.256117 48 H 7.725683 7.094033 6.480119 7.966452 11.868029 41 42 43 44 45 41 H 0.000000 42 H 6.129245 0.000000 43 H 10.392482 7.466136 0.000000 44 H 5.469077 4.156110 9.289732 0.000000 45 H 11.554114 9.182887 2.250056 10.238131 0.000000 46 H 8.366789 8.084807 4.773417 7.749338 4.281764 47 H 13.083518 11.153386 4.691970 11.520721 2.449101 48 H 10.390272 10.290106 6.321699 9.394192 4.943943 46 47 48 46 H 0.000000 47 H 4.942101 0.000000 48 H 2.474331 4.291133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899642 0.0621010 0.0603394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7128581822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6730374849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000448 0.000647 0.000951 Rot= 1.000000 -0.000207 0.000005 -0.000003 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3362. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1459 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1331 228. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866406 A.U. after 9 cycles NFock= 9 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 0.000040540 -0.000012071 0.000031702 2 9 0.000052564 -0.000009395 -0.000017235 3 9 -0.000024066 -0.000004689 -0.000011633 4 8 0.000015521 0.000023620 0.000012092 5 7 -0.000031360 -0.000005406 0.000006813 6 7 -0.000025718 0.000054531 -0.000043492 7 7 -0.000017960 -0.000024079 0.000023002 8 7 -0.000048567 0.000047859 0.000012670 9 7 0.000040583 0.000018156 -0.000007858 10 6 -0.000029892 0.000013703 0.000004106 11 6 0.000002863 -0.000032455 -0.000008746 12 6 0.000003015 -0.000023027 -0.000016278 13 6 0.000023599 -0.000009331 0.000067048 14 6 0.000003780 0.000022296 0.000037097 15 6 -0.000004335 -0.000037889 -0.000026041 16 6 0.000032944 0.000018823 -0.000040572 17 6 -0.000021101 -0.000005808 -0.000026903 18 6 0.000061290 0.000013835 0.000006581 19 6 -0.000046836 -0.000008694 -0.000032738 20 6 0.000022409 0.000020355 -0.000014358 21 6 0.000018323 -0.000016011 -0.000014381 22 6 -0.000038768 -0.000018042 -0.000025861 23 6 0.000025209 -0.000010008 0.000065980 24 6 -0.000051025 0.000003773 -0.000025109 25 6 0.000034838 -0.000000596 -0.000015061 26 6 -0.000024045 0.000006169 0.000019509 27 6 0.000003148 -0.000043774 0.000069009 28 6 0.000049011 0.000011189 -0.000025755 29 6 0.000013014 0.000021437 -0.000046602 30 6 0.000005252 -0.000000984 0.000038784 31 6 -0.000050239 -0.000013272 0.000000474 32 1 -0.000012196 0.000029154 -0.000000049 33 1 -0.000001151 -0.000013711 -0.000010894 34 1 -0.000008410 0.000002133 0.000042401 35 1 0.000000728 -0.000003836 -0.000006623 36 1 -0.000008331 0.000003185 -0.000009447 37 1 0.000001286 -0.000003360 0.000002095 38 1 0.000012815 0.000007040 -0.000002653 39 1 -0.000012134 -0.000003541 -0.000006316 40 1 0.000006429 -0.000001699 0.000001417 41 1 0.000006764 -0.000001106 0.000002075 42 1 0.000010379 -0.000014575 -0.000003414 43 1 -0.000013565 -0.000019539 0.000001289 44 1 -0.000006919 0.000001953 0.000010819 45 1 0.000009168 0.000013256 -0.000013908 46 1 -0.000004148 0.000005906 -0.000011655 47 1 -0.000010797 -0.000000105 -0.000004379 48 1 -0.000003912 -0.000001372 0.000013000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069009 RMS 0.000024208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106812 RMS 0.000019658 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= -1.96D-06 DEPred=-1.65D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 8.4853D-01 6.9208D-02 Trust test= 1.19D+00 RLast= 2.31D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00173 0.00406 0.00478 0.00619 0.00815 Eigenvalues --- 0.00951 0.01083 0.01325 0.01561 0.01718 Eigenvalues --- 0.01732 0.01766 0.01772 0.01849 0.02029 Eigenvalues --- 0.02113 0.02121 0.02181 0.02185 0.02203 Eigenvalues --- 0.02223 0.02225 0.02231 0.02238 0.02255 Eigenvalues --- 0.02260 0.02284 0.02291 0.02314 0.02320 Eigenvalues --- 0.02332 0.02371 0.02447 0.02526 0.02568 Eigenvalues --- 0.02619 0.03129 0.03984 0.04767 0.04891 Eigenvalues --- 0.05491 0.05666 0.05690 0.05749 0.05957 Eigenvalues --- 0.06695 0.07075 0.07899 0.09244 0.12886 Eigenvalues --- 0.15397 0.15592 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16004 0.16012 0.16057 0.16510 0.16805 Eigenvalues --- 0.17890 0.18594 0.19084 0.22015 0.22365 Eigenvalues --- 0.22420 0.22737 0.23214 0.23574 0.23936 Eigenvalues --- 0.24185 0.24505 0.24699 0.24926 0.24989 Eigenvalues --- 0.24997 0.25098 0.25312 0.25476 0.26564 Eigenvalues --- 0.27469 0.28203 0.29122 0.29686 0.30393 Eigenvalues --- 0.31658 0.32557 0.33332 0.33860 0.34905 Eigenvalues --- 0.34953 0.34980 0.35076 0.35262 0.35803 Eigenvalues --- 0.35873 0.35931 0.35938 0.36021 0.36061 Eigenvalues --- 0.36143 0.36219 0.36338 0.36461 0.36497 Eigenvalues --- 0.36787 0.40487 0.41372 0.42154 0.42903 Eigenvalues --- 0.43459 0.44430 0.45925 0.46251 0.46934 Eigenvalues --- 0.47256 0.47364 0.47872 0.48049 0.48300 Eigenvalues --- 0.48658 0.49061 0.49492 0.51529 0.52413 Eigenvalues --- 0.53290 0.53692 0.55710 0.57565 0.60868 Eigenvalues --- 0.65211 0.65899 1.28263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.70864460D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42560 0.36487 -0.22482 -0.74344 -0.05343 RFO-DIIS coefs: 0.17440 -0.05695 0.03751 0.04179 0.03448 Iteration 1 RMS(Cart)= 0.00417866 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00001065 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 3.29442 0.00002 0.00075 -0.00030 0.00044 3.29486 R2 3.23254 -0.00004 -0.00000 -0.00007 -0.00008 3.23246 R3 2.55502 -0.00000 0.00016 -0.00005 0.00010 2.55512 R4 2.53242 0.00003 -0.00031 0.00016 -0.00015 2.53227 R5 2.65756 0.00002 -0.00038 0.00024 -0.00013 2.65742 R6 1.83608 0.00000 -0.00012 0.00009 -0.00003 1.83606 R7 2.55155 -0.00002 -0.00027 0.00014 -0.00013 2.55141 R8 2.73073 0.00002 -0.00048 0.00036 -0.00012 2.73061 R9 2.53025 -0.00001 0.00029 -0.00019 0.00010 2.53035 R10 2.44748 0.00002 -0.00019 0.00009 -0.00011 2.44738 R11 2.59958 0.00003 0.00022 -0.00009 0.00013 2.59971 R12 2.49505 0.00000 0.00002 -0.00000 0.00002 2.49507 R13 2.49623 0.00004 -0.00023 0.00019 -0.00004 2.49619 R14 2.55499 0.00002 0.00017 -0.00010 0.00007 2.55506 R15 2.19117 0.00004 0.00008 -0.00003 0.00004 2.19122 R16 2.93574 -0.00000 0.00048 -0.00023 0.00025 2.93600 R17 2.91678 -0.00002 -0.00025 0.00014 -0.00010 2.91668 R18 2.88467 -0.00006 0.00045 -0.00045 0.00000 2.88467 R19 2.88391 -0.00004 0.00012 -0.00017 -0.00004 2.88386 R20 2.83491 -0.00002 0.00001 -0.00005 -0.00004 2.83486 R21 2.06069 -0.00000 -0.00004 0.00003 -0.00002 2.06067 R22 2.05699 -0.00001 -0.00001 -0.00000 -0.00001 2.05697 R23 2.05122 0.00004 -0.00020 0.00018 -0.00002 2.05121 R24 2.62689 -0.00009 -0.00012 -0.00005 -0.00017 2.62671 R25 2.63080 0.00002 0.00043 -0.00025 0.00018 2.63098 R26 2.05409 0.00000 0.00007 -0.00005 0.00002 2.05411 R27 2.05730 0.00001 -0.00018 0.00013 -0.00005 2.05725 R28 2.05686 0.00001 -0.00007 0.00006 -0.00001 2.05686 R29 2.60838 0.00002 -0.00015 0.00012 -0.00003 2.60835 R30 2.62328 -0.00001 -0.00017 0.00006 -0.00011 2.62317 R31 2.04020 -0.00000 -0.00006 0.00005 -0.00001 2.04019 R32 2.58617 0.00000 -0.00011 0.00006 -0.00005 2.58612 R33 2.77129 -0.00003 0.00015 -0.00015 -0.00000 2.77129 R34 2.61414 -0.00003 0.00019 -0.00016 0.00003 2.61417 R35 2.03880 -0.00000 0.00007 -0.00005 0.00002 2.03882 R36 2.61168 0.00004 0.00017 -0.00005 0.00012 2.61181 R37 2.04014 -0.00000 0.00009 -0.00007 0.00002 2.04016 R38 2.03547 -0.00001 -0.00008 0.00005 -0.00003 2.03544 R39 2.03393 -0.00001 0.00007 -0.00007 0.00000 2.03393 R40 2.64368 0.00002 0.00011 -0.00005 0.00005 2.64373 R41 2.64325 -0.00004 0.00046 -0.00040 0.00006 2.64332 R42 2.03534 -0.00000 -0.00006 0.00004 -0.00002 2.03532 R43 2.60996 0.00003 -0.00011 0.00013 0.00001 2.60998 R44 2.04218 -0.00002 -0.00007 0.00002 -0.00005 2.04213 R45 2.61156 0.00002 -0.00023 0.00020 -0.00004 2.61153 R46 2.04021 0.00001 -0.00019 0.00014 -0.00005 2.04017 R47 2.64375 -0.00002 0.00028 -0.00025 0.00003 2.64378 R48 2.04137 -0.00001 0.00002 -0.00003 -0.00002 2.04135 R49 2.64140 0.00001 0.00012 -0.00008 0.00004 2.64144 R50 2.04164 -0.00001 0.00006 -0.00007 -0.00001 2.04163 R51 2.69617 -0.00001 -0.00027 0.00018 -0.00009 2.69608 A1 1.56026 -0.00001 -0.00017 0.00003 -0.00013 1.56013 A2 1.86448 0.00002 -0.00074 0.00075 0.00001 1.86449 A3 2.09312 -0.00002 -0.00033 0.00025 -0.00009 2.09304 A4 1.91277 -0.00001 0.00024 -0.00029 -0.00005 1.91272 A5 2.26827 0.00003 0.00026 -0.00000 0.00026 2.26852 A6 1.95353 -0.00002 0.00009 -0.00006 0.00003 1.95357 A7 1.79032 0.00002 -0.00042 0.00045 0.00003 1.79035 A8 1.79171 -0.00003 -0.00036 0.00026 -0.00010 1.79161 A9 1.87194 0.00001 -0.00010 0.00013 0.00003 1.87198 A10 1.89703 -0.00002 -0.00018 0.00034 0.00016 1.89719 A11 1.92928 0.00004 0.00040 -0.00017 0.00023 1.92951 A12 1.92140 0.00004 -0.00014 0.00012 -0.00001 1.92139 A13 1.91225 -0.00005 -0.00023 -0.00011 -0.00035 1.91190 A14 1.93102 -0.00001 0.00024 -0.00030 -0.00006 1.93096 A15 1.93870 0.00001 0.00005 -0.00000 0.00005 1.93874 A16 1.94787 0.00002 -0.00026 0.00022 -0.00004 1.94783 A17 1.85431 -0.00002 -0.00034 0.00010 -0.00024 1.85406 A18 1.92350 -0.00002 -0.00028 0.00011 -0.00017 1.92332 A19 1.91298 0.00001 0.00029 -0.00014 0.00015 1.91312 A20 1.88428 0.00001 0.00058 -0.00030 0.00027 1.88455 A21 1.92856 -0.00003 -0.00045 0.00039 -0.00007 1.92850 A22 1.90178 0.00002 -0.00015 0.00013 -0.00002 1.90177 A23 1.88099 -0.00000 0.00040 -0.00026 0.00014 1.88113 A24 1.89112 -0.00001 0.00041 -0.00036 0.00005 1.89117 A25 1.95388 0.00003 -0.00006 0.00008 0.00002 1.95390 A26 1.90693 -0.00001 -0.00015 0.00002 -0.00012 1.90681 A27 2.13859 -0.00011 0.00024 -0.00026 -0.00002 2.13857 A28 2.11078 0.00010 -0.00006 0.00013 0.00007 2.11085 A29 2.03381 0.00001 -0.00018 0.00013 -0.00005 2.03377 A30 1.91673 0.00001 0.00019 -0.00014 0.00006 1.91678 A31 1.93001 -0.00000 -0.00004 0.00003 -0.00001 1.93000 A32 1.92177 -0.00001 -0.00015 0.00008 -0.00008 1.92169 A33 1.90174 -0.00000 0.00010 -0.00003 0.00006 1.90181 A34 1.89808 -0.00000 -0.00006 0.00002 -0.00004 1.89803 A35 1.89499 0.00000 -0.00003 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1.92597 0.00002 0.00005 0.00003 0.00009 1.92606 A55 2.14144 -0.00002 -0.00039 0.00008 -0.00031 2.14114 A56 2.21575 0.00001 0.00034 -0.00011 0.00022 2.21597 A57 1.92397 0.00003 0.00022 -0.00003 0.00019 1.92416 A58 2.10801 -0.00003 -0.00013 -0.00007 -0.00019 2.10782 A59 2.25121 0.00000 -0.00009 0.00010 0.00000 2.25121 A60 2.06724 0.00001 0.00008 -0.00002 0.00006 2.06730 A61 2.08329 -0.00001 0.00008 -0.00005 0.00003 2.08332 A62 2.13266 0.00000 -0.00016 0.00007 -0.00009 2.13256 A63 2.12413 0.00002 -0.00038 0.00035 -0.00004 2.12409 A64 2.08397 -0.00000 0.00026 -0.00019 0.00007 2.08404 A65 2.07508 -0.00001 0.00012 -0.00015 -0.00003 2.07505 A66 2.00379 0.00000 0.00048 -0.00045 0.00003 2.00382 A67 2.12307 0.00001 -0.00032 0.00032 -0.00001 2.12306 A68 2.15631 -0.00001 -0.00016 0.00013 -0.00003 2.15629 A69 2.10838 0.00001 -0.00008 0.00010 0.00002 2.10840 A70 2.09927 0.00001 0.00015 -0.00006 0.00009 2.09936 A71 2.07552 -0.00001 -0.00006 -0.00004 -0.00011 2.07541 A72 2.10868 0.00002 0.00000 0.00004 0.00004 2.10872 A73 2.07336 -0.00000 0.00017 -0.00014 0.00004 2.07340 A74 2.10114 -0.00002 -0.00018 0.00010 -0.00008 2.10106 A75 2.09041 -0.00001 -0.00014 0.00010 -0.00004 2.09037 A76 2.09999 -0.00000 -0.00009 0.00009 -0.00001 2.09998 A77 2.09278 0.00001 0.00023 -0.00018 0.00005 2.09282 A78 2.09002 -0.00001 -0.00021 0.00016 -0.00004 2.08998 A79 2.10087 0.00000 -0.00002 0.00001 -0.00001 2.10086 A80 2.09229 0.00001 0.00022 -0.00017 0.00005 2.09234 A81 2.09379 0.00000 0.00031 -0.00025 0.00005 2.09384 A82 2.09413 0.00000 -0.00024 0.00015 -0.00009 2.09403 A83 2.09527 -0.00000 -0.00006 0.00011 0.00004 2.09531 A84 3.14200 -0.00002 0.00112 -0.00082 0.00030 3.14229 A85 3.14203 -0.00001 -0.00021 0.00024 0.00002 3.14205 D1 0.00567 -0.00000 -0.00012 0.00027 0.00016 0.00582 D2 -3.13055 -0.00000 -0.00058 0.00067 0.00009 -3.13046 D3 -0.00510 -0.00000 -0.00007 -0.00010 -0.00017 -0.00527 D4 3.13517 0.00001 0.00090 -0.00017 0.00073 3.13590 D5 -2.88903 -0.00002 -0.00002 -0.00023 -0.00025 -2.88928 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-0.00000 -0.00010 0.00012 0.00001 -0.00383 D25 3.13240 -0.00000 0.00025 -0.00024 0.00001 3.13242 D26 0.01711 0.00000 -0.00016 0.00022 0.00006 0.01717 D27 -3.13114 -0.00000 0.00040 -0.00006 0.00034 -3.13081 D28 -0.00813 0.00000 0.00016 -0.00021 -0.00005 -0.00818 D29 3.13892 -0.00000 -0.00020 0.00015 -0.00005 3.13887 D30 -0.92360 -0.00002 -0.00071 0.00005 -0.00066 -0.92426 D31 1.23055 -0.00002 -0.00123 0.00035 -0.00088 1.22967 D32 -3.00289 -0.00001 -0.00088 0.00016 -0.00072 -3.00361 D33 -2.98471 -0.00002 -0.00036 -0.00050 -0.00086 -2.98557 D34 -0.83056 -0.00002 -0.00088 -0.00020 -0.00108 -0.83164 D35 1.21918 -0.00001 -0.00053 -0.00039 -0.00092 1.21826 D36 1.17111 0.00001 -0.00042 -0.00014 -0.00056 1.17055 D37 -2.95792 -0.00000 -0.00094 0.00016 -0.00078 -2.95870 D38 -0.90818 0.00001 -0.00059 -0.00002 -0.00062 -0.90879 D39 1.28810 0.00000 0.00073 -0.00012 0.00061 1.28870 D40 -0.79429 0.00000 0.00092 -0.00029 0.00063 -0.79366 D41 -2.89837 -0.00000 0.00088 -0.00013 0.00075 -2.89763 D42 -2.94951 0.00002 0.00042 0.00031 0.00073 -2.94878 D43 1.25129 0.00002 0.00062 0.00014 0.00076 1.25205 D44 -0.85280 0.00001 0.00057 0.00030 0.00087 -0.85192 D45 -0.83333 -0.00003 0.00020 0.00006 0.00025 -0.83308 D46 -2.91572 -0.00002 0.00039 -0.00011 0.00028 -2.91544 D47 1.26338 -0.00003 0.00035 0.00005 0.00039 1.26378 D48 -3.03881 -0.00001 0.00073 -0.00011 0.00062 -3.03819 D49 0.10237 0.00000 0.00126 -0.00021 0.00106 0.10342 D50 1.18507 -0.00001 0.00075 -0.00010 0.00066 1.18573 D51 -1.95693 -0.00000 0.00129 -0.00020 0.00109 -1.95585 D52 -0.93651 -0.00002 0.00092 0.00001 0.00093 -0.93558 D53 2.20467 -0.00001 0.00146 -0.00009 0.00137 2.20603 D54 1.12612 0.00001 0.00023 -0.00014 0.00009 1.12621 D55 -0.97323 0.00001 0.00001 -0.00003 -0.00002 -0.97325 D56 -3.06744 0.00001 0.00018 -0.00016 0.00002 -3.06742 D57 -1.04192 -0.00000 0.00073 -0.00050 0.00023 -1.04169 D58 -3.14128 -0.00000 0.00052 -0.00039 0.00012 -3.14116 D59 1.04770 -0.00000 0.00068 -0.00052 0.00017 1.04787 D60 -3.11330 -0.00000 0.00002 -0.00011 -0.00009 -3.11339 D61 1.07053 -0.00001 -0.00020 0.00000 -0.00020 1.07033 D62 -1.02368 -0.00000 -0.00003 -0.00012 -0.00016 -1.02383 D63 1.84506 0.00000 -0.00117 0.00030 -0.00087 1.84418 D64 -1.29054 0.00001 -0.00169 0.00074 -0.00095 -1.29149 D65 -2.27538 0.00001 -0.00150 0.00053 -0.00097 -2.27635 D66 0.87220 0.00001 -0.00202 0.00098 -0.00104 0.87116 D67 -0.18653 0.00001 -0.00096 0.00024 -0.00072 -0.18725 D68 2.96106 0.00001 -0.00148 0.00069 -0.00079 2.96026 D69 0.00560 -0.00001 0.00073 -0.00032 0.00040 0.00600 D70 3.13856 0.00000 0.00037 0.00001 0.00038 3.13894 D71 -3.13560 -0.00002 0.00021 -0.00022 -0.00001 -3.13561 D72 -0.00264 -0.00000 -0.00014 0.00011 -0.00003 -0.00267 D73 -3.14046 -0.00000 -0.00060 0.00021 -0.00039 -3.14085 D74 0.00759 -0.00000 -0.00094 0.00047 -0.00048 0.00711 D75 0.00075 0.00001 -0.00010 0.00012 0.00002 0.00076 D76 -3.13439 0.00001 -0.00044 0.00037 -0.00007 -3.13446 D77 3.13570 0.00001 -0.00004 0.00009 0.00005 3.13574 D78 -0.00301 0.00001 -0.00011 0.00012 0.00002 -0.00299 D79 0.00261 -0.00000 0.00031 -0.00024 0.00007 0.00267 D80 -3.13610 -0.00000 0.00024 -0.00021 0.00004 -3.13606 D81 0.00101 -0.00000 0.00016 -0.00020 -0.00004 0.00097 D82 -3.14076 0.00000 0.00007 0.00002 0.00009 -3.14067 D83 3.13602 -0.00000 0.00051 -0.00046 0.00005 3.13607 D84 -0.00574 0.00000 0.00042 -0.00024 0.00018 -0.00556 D85 0.00383 0.00000 0.00023 -0.00008 0.00016 0.00399 D86 -3.13631 -0.00001 -0.00084 0.00000 -0.00084 -3.13715 D87 3.14130 0.00001 0.00013 0.00029 0.00042 -3.14147 D88 0.00116 -0.00000 -0.00094 0.00037 -0.00058 0.00058 D89 -3.04369 -0.00003 -0.00525 -0.00036 -0.00561 -3.04930 D90 0.09788 -0.00003 -0.00506 -0.00066 -0.00572 0.09216 D91 0.10219 -0.00003 -0.00514 -0.00074 -0.00588 0.09631 D92 -3.03943 -0.00004 -0.00495 -0.00104 -0.00599 -3.04542 D93 -3.14129 -0.00000 -0.00012 0.00002 -0.00010 -3.14139 D94 -0.00067 0.00000 -0.00024 0.00015 -0.00009 -0.00076 D95 -0.00261 0.00000 -0.00005 -0.00002 -0.00007 -0.00268 D96 3.13801 0.00000 -0.00017 0.00011 -0.00006 3.13795 D97 3.13956 0.00000 -0.00011 0.00020 0.00009 3.13965 D98 -0.00106 0.00000 0.00001 0.00007 0.00008 -0.00098 D99 -0.00187 -0.00000 -0.00002 -0.00002 -0.00004 -0.00191 D100 3.14071 -0.00000 0.00011 -0.00016 -0.00005 3.14065 D101 -3.13810 -0.00001 0.00000 -0.00028 -0.00027 -3.13837 D102 0.01068 -0.00001 -0.00049 -0.00018 -0.00067 0.01001 D103 0.00352 -0.00000 -0.00019 0.00002 -0.00017 0.00336 D104 -3.13089 -0.00000 -0.00068 0.00012 -0.00056 -3.13145 D105 3.13917 0.00001 0.00001 0.00023 0.00024 3.13941 D106 -0.00061 0.00000 0.00006 0.00016 0.00022 -0.00038 D107 -0.00244 0.00000 0.00019 -0.00006 0.00013 -0.00231 D108 3.14096 -0.00000 0.00025 -0.00013 0.00012 3.14108 D109 -0.00232 0.00000 0.00007 0.00001 0.00008 -0.00224 D110 -3.14013 0.00000 -0.00012 0.00004 -0.00008 -3.14021 D111 3.13218 0.00000 0.00056 -0.00008 0.00048 3.13266 D112 -0.00562 0.00000 0.00037 -0.00005 0.00031 -0.00531 D113 0.00019 0.00000 -0.00008 0.00007 -0.00002 0.00017 D114 -3.14041 -0.00000 -0.00013 -0.00001 -0.00014 -3.14056 D115 3.13994 0.00000 -0.00014 0.00014 -0.00000 3.13994 D116 -0.00066 -0.00000 -0.00018 0.00006 -0.00013 -0.00079 D117 0.00001 0.00000 0.00005 -0.00001 0.00004 0.00004 D118 -3.13981 0.00000 -0.00004 0.00003 -0.00001 -3.13982 D119 3.13783 0.00000 0.00024 -0.00004 0.00020 3.13803 D120 -0.00199 0.00000 0.00015 0.00001 0.00015 -0.00183 D121 0.00105 -0.00000 -0.00004 -0.00003 -0.00007 0.00099 D122 3.14087 -0.00000 0.00005 -0.00007 -0.00002 3.14084 D123 -3.14153 0.00000 0.00001 0.00005 0.00006 -3.14147 D124 -0.00171 0.00000 0.00010 0.00000 0.00010 -0.00161 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.027478 0.000006 NO RMS Displacement 0.004179 0.000004 NO Predicted change in Energy=-6.155513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746348 -1.559249 2.604698 2 9 0 -3.559624 -0.946821 1.731995 3 9 0 -6.921612 -0.959767 -1.514370 4 8 0 -0.781252 0.319397 -1.210264 5 7 0 -2.189705 1.986668 0.812152 6 7 0 1.564830 -1.043273 0.237000 7 7 0 -1.981445 2.728265 -0.296707 8 7 0 -3.805414 3.455567 0.805007 9 7 0 8.662096 0.766021 -1.748957 10 6 0 -1.503174 -0.182450 -0.112761 11 6 0 -0.863093 -1.543588 0.276421 12 6 0 -1.380268 0.815289 1.058399 13 6 0 -2.967772 -0.395235 -0.486776 14 6 0 -0.773375 -2.473086 -0.930596 15 6 0 0.493029 -1.360522 0.891118 16 6 0 -3.930051 -0.769786 0.443719 17 6 0 -3.404852 -0.219565 -1.796920 18 6 0 2.658092 -0.932642 1.064710 19 6 0 -5.260731 -0.965948 0.133912 20 6 0 -4.731263 -0.406274 -2.161143 21 6 0 -3.285813 2.423516 1.445113 22 6 0 2.398947 -1.175585 2.386321 23 6 0 -5.635914 -0.776637 -1.184075 24 6 0 3.954953 -0.573302 0.481904 25 6 0 -2.975453 3.596210 -0.253056 26 6 0 5.124759 -0.550887 1.248888 27 6 0 4.030314 -0.243695 -0.875399 28 6 0 6.335883 -0.205965 0.681650 29 6 0 5.236719 0.101825 -1.454204 30 6 0 6.398128 0.123058 -0.676712 31 6 0 7.647212 0.477919 -1.267767 32 1 0 -1.517354 -1.983795 1.029591 33 1 0 -0.337930 1.117133 1.143618 34 1 0 -1.704729 0.379756 1.998207 35 1 0 -0.099401 -2.050977 -1.671623 36 1 0 -1.754539 -2.609973 -1.381962 37 1 0 -0.393057 -3.446336 -0.625888 38 1 0 -1.024471 1.255520 -1.302590 39 1 0 -2.675821 0.064886 -2.540687 40 1 0 -5.973119 -1.251889 0.892042 41 1 0 -5.063101 -0.269111 -3.179290 42 1 0 -3.653741 1.970883 2.350603 43 1 0 3.073726 -1.150191 3.224455 44 1 0 -3.097085 4.354442 -1.008250 45 1 0 5.094010 -0.810635 2.297403 46 1 0 3.126728 -0.261953 -1.465953 47 1 0 7.234579 -0.192452 1.280878 48 1 0 5.286403 0.356045 -2.503074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435997 0.000000 3 F 8.724890 4.673544 0.000000 4 O 4.518496 4.240229 6.279551 0.000000 5 N 4.940360 3.365732 6.040292 2.975516 0.000000 6 N 2.557760 5.338946 8.665677 3.074987 4.858793 7 N 5.851648 4.484700 6.284069 2.842128 1.350150 8 N 7.007553 4.505634 5.880933 4.800254 2.183628 9 N 9.328465 12.822687 15.680731 9.469239 11.216543 10 C 3.786886 2.866422 5.650504 1.406248 2.455985 11 C 2.830445 3.121876 6.344559 2.384878 3.809149 12 C 3.542876 2.882423 6.362111 2.398240 1.444975 13 C 4.970596 2.361670 4.124015 2.411431 2.822422 14 C 3.955118 4.145124 6.358596 2.806464 4.993252 15 C 1.743565 4.159594 7.805375 2.976865 4.290336 16 C 5.211697 1.352114 3.580453 3.719800 3.280638 17 C 6.196891 3.606397 3.604904 2.741883 3.626473 18 C 2.533568 6.253437 9.920842 4.309547 5.664565 19 C 6.522407 2.334095 2.339956 4.850222 4.313833 20 C 7.351653 4.101396 2.349957 4.127148 4.585430 21 C 5.784927 3.393589 5.781365 4.213213 1.339003 22 C 1.710547 5.998753 10.106175 5.028326 5.790818 23 C 7.463279 3.583769 1.340019 4.976918 4.847384 24 C 3.971586 7.626999 11.064996 5.108032 6.664783 25 C 6.971178 4.992076 6.157923 4.058111 2.083913 26 C 4.693134 8.706817 12.365995 6.456453 7.754438 27 C 4.962479 8.056057 10.993895 4.855963 6.819896 28 C 6.064025 9.978635 13.459268 7.383019 8.803995 29 C 6.276727 9.414201 12.204737 6.026842 7.990043 30 C 6.748365 10.300648 13.389909 7.201856 8.912948 31 C 8.171167 11.688526 14.641666 8.430151 10.166972 32 H 2.790260 2.395737 6.060228 3.295981 4.032855 33 H 3.236269 3.871099 7.397518 2.524614 2.072445 34 H 3.183606 2.295934 6.430271 3.339272 2.055260 35 H 4.386800 4.977642 6.910718 2.509272 5.180839 36 H 4.822024 3.964988 5.425804 3.091598 5.112007 37 H 3.911013 4.672722 7.042333 3.830527 5.900291 38 H 5.130851 4.526148 6.303064 0.971600 2.522792 39 H 6.389369 4.478891 4.486645 2.328989 3.895008 40 H 6.941101 2.573624 2.603035 5.817569 4.980849 41 H 8.298715 5.180777 2.589020 4.749488 5.410782 42 H 5.646873 2.984046 5.848564 4.863987 2.123790 43 H 2.442973 6.802215 11.063431 6.057002 6.585043 44 H 7.924462 5.985505 6.566885 4.656766 3.121467 45 H 4.422333 8.673155 12.606626 6.935374 7.942505 46 H 4.890745 7.443334 10.072657 3.959249 6.205684 47 H 6.761493 10.829931 14.449911 8.409597 9.684286 48 H 7.097168 9.893709 12.318463 6.203962 8.339176 6 7 8 9 10 6 N 0.000000 7 N 5.204364 0.000000 8 N 7.028635 2.251578 0.000000 9 N 7.588725 10.919908 13.007505 0.000000 10 C 3.205620 2.955476 4.402019 10.339702 0.000000 11 C 2.479250 4.452855 5.824793 10.008280 1.553662 12 C 3.578065 2.420166 3.593969 10.427499 1.543439 13 C 4.635546 3.281039 4.147171 11.755655 1.526503 14 C 2.979069 5.377295 6.881461 10.009478 2.539385 15 C 1.295096 4.924645 6.455908 8.844536 2.525956 16 C 5.505565 4.072058 4.242602 12.873565 2.558196 17 C 5.432593 3.600893 4.520738 12.107225 2.540502 18 C 1.375705 6.064734 7.816696 6.844723 4.389233 19 C 6.826778 4.958463 4.702990 14.155918 3.846291 20 C 6.767395 4.567598 4.956719 13.450882 3.829689 21 C 6.083330 2.197313 1.320928 12.478056 3.520771 22 C 2.309293 6.451862 7.902039 7.752251 4.739016 23 C 7.344471 5.140710 5.021825 14.392080 4.310488 24 C 2.448171 6.837208 8.749828 5.378449 5.504321 25 C 6.509925 1.320335 1.352078 12.069806 4.057778 26 C 3.733558 7.977458 9.797790 4.820173 6.776380 27 C 2.820527 6.731172 8.826491 4.820376 5.586131 28 C 4.864334 8.873829 10.782762 3.501981 7.879243 29 C 4.201689 7.767876 9.905140 3.501605 6.877968 30 C 5.055291 8.783437 10.835746 2.586244 7.927292 31 C 6.447768 9.935696 12.013552 1.159541 9.246604 32 H 3.318530 4.917109 5.905279 10.904266 2.133076 33 H 3.018246 2.715036 4.195995 9.459954 2.150627 34 H 3.977043 3.295254 3.911166 11.030027 2.193828 35 H 2.725432 5.317297 7.084509 9.203547 2.809275 36 H 4.011708 5.452160 6.766070 10.956200 2.750804 37 H 3.217547 6.384123 7.831214 10.049926 3.485486 38 H 3.789363 2.024000 4.125023 9.709193 1.926813 39 H 5.189092 3.551224 4.895546 11.387132 2.707600 40 H 7.569232 5.760921 5.183306 15.007876 4.704650 41 H 7.496655 5.175921 5.597288 13.838294 4.699382 42 H 6.386387 3.221560 2.148525 13.036024 3.915347 43 H 3.348594 7.279819 8.624923 7.722472 5.746438 44 H 7.240125 2.096520 2.144204 12.316807 4.891404 45 H 4.093225 8.325580 9.981357 5.620508 7.051691 46 H 2.439269 6.033404 8.187295 5.637120 4.824255 47 H 5.827489 9.795635 11.636836 3.483730 8.848201 48 H 4.828686 7.957205 10.159310 3.483112 7.218167 11 12 13 14 15 11 C 0.000000 12 C 2.538358 0.000000 13 C 2.516120 2.524501 0.000000 14 C 1.526075 3.890736 3.054475 0.000000 15 C 1.500144 2.876000 3.848053 2.481979 0.000000 16 C 3.167490 3.064586 1.389997 3.841168 4.484727 17 C 3.537276 3.650029 1.392256 3.571211 4.870402 18 C 3.659699 4.400415 5.860568 4.257837 2.213755 19 C 4.437703 4.368693 2.443078 4.851907 5.816770 20 C 4.711469 4.804876 2.431774 4.631504 6.125366 21 C 4.793050 2.523300 3.432012 5.994418 5.376384 22 C 3.902307 4.473189 6.137206 4.769598 2.429476 23 C 5.049860 5.066896 2.784003 5.156207 6.497021 24 C 4.919070 5.543024 6.992437 5.287857 3.573806 25 C 5.582109 3.463820 3.998290 6.491885 6.157004 26 C 6.146992 6.649669 8.278032 6.575180 4.715552 27 C 5.192480 5.842552 7.010506 5.296099 4.108561 28 C 7.333396 7.792553 9.378648 7.634182 5.959515 29 C 6.550584 7.113840 8.276271 6.559388 5.490136 30 C 7.510759 7.999577 9.382152 7.631178 6.287233 31 C 8.882358 9.328465 10.679429 8.929076 7.695647 32 H 1.090461 2.802588 2.631844 2.152961 2.109333 33 H 2.847326 1.088503 3.444054 4.169130 2.625457 34 H 2.715170 1.085451 2.893273 4.193329 3.014026 35 H 2.153032 4.160423 3.517513 1.086987 2.719439 36 H 2.163814 4.222305 2.679245 1.088647 3.432140 37 H 2.157671 4.687521 3.994712 1.088441 2.727100 38 H 3.217814 2.427892 2.677118 3.755520 3.736153 39 H 3.716083 3.898074 2.124969 3.557105 4.883716 40 H 5.155235 5.039363 3.415715 5.643639 6.467061 41 H 5.586260 5.718146 3.414080 5.321267 6.973520 42 H 4.943830 2.858998 3.757631 6.229898 5.515801 43 H 4.933985 5.328506 7.130420 5.815039 3.485498 44 H 6.436448 4.443433 4.779967 7.212544 7.011229 45 H 6.333140 6.789333 8.539118 6.899995 4.842421 46 H 4.538405 5.276913 6.174097 4.515144 3.701217 47 H 8.270839 8.676441 10.356335 8.615059 6.853086 48 H 7.010742 7.572285 8.530022 6.870050 6.119116 16 17 18 19 20 16 C 0.000000 17 C 2.366230 0.000000 18 C 6.619349 6.742158 0.000000 19 C 1.380279 2.780195 7.973410 0.000000 20 C 2.749434 1.388122 8.079960 2.420918 0.000000 21 C 3.408080 4.184594 6.836557 4.136184 4.806467 22 C 6.632841 7.217864 1.368515 7.986737 8.491828 23 C 2.357907 2.379820 8.594876 1.383361 1.382108 24 C 7.887544 7.712646 1.466505 9.230608 9.080966 25 C 4.523127 4.138604 7.347370 5.117180 4.769019 26 C 9.093173 9.063167 2.502819 10.453414 10.430263 27 C 8.086054 7.492095 2.474200 9.373574 8.856907 28 C 10.284158 10.051141 3.768414 11.634392 11.428181 29 C 9.401675 8.654334 3.750249 10.670460 10.005928 30 C 10.427072 9.872724 4.258512 11.737634 11.240421 31 C 11.769408 11.086686 5.685195 13.063860 12.442128 32 H 2.763724 3.829402 4.305869 3.981347 4.795681 33 H 4.117481 4.454159 3.630972 5.439918 5.704698 34 H 2.947870 4.201499 4.650593 4.234580 5.203647 35 H 4.559606 3.780976 4.042519 5.574637 4.939516 36 H 3.384117 2.934241 5.317044 4.158614 3.784744 37 H 4.562708 4.566648 4.299568 5.515784 5.515343 38 H 3.948906 2.843669 4.894225 4.994433 4.151984 39 H 3.343120 1.079624 6.514950 3.859774 2.142635 40 H 2.146519 3.859042 8.638839 1.078898 3.402824 41 H 3.828926 2.159442 8.835645 3.391451 1.079608 42 H 3.350197 4.697016 7.065637 4.015111 5.212272 43 H 7.545203 8.249379 2.210108 8.890927 9.511883 44 H 5.390710 4.651694 8.085325 5.855975 5.163731 45 H 9.212573 9.452170 2.732786 10.579485 10.797135 46 H 7.328224 6.540097 2.659642 8.567651 7.890002 47 H 11.210848 11.075697 4.640996 12.571659 12.452895 48 H 9.741361 8.738873 4.614956 10.951868 10.052447 21 22 23 24 25 21 C 0.000000 22 C 6.793813 0.000000 23 C 4.761993 8.801469 0.000000 24 C 7.895403 2.531937 9.736609 0.000000 25 C 2.086939 7.656403 5.202561 8.121301 0.000000 26 C 8.923189 3.018949 11.034598 1.399004 9.223214 27 C 8.125547 3.764120 9.685828 1.398783 8.013299 28 C 10.003704 4.398356 12.129737 2.417367 10.101049 29 C 9.296766 4.943113 10.911408 2.418106 9.005180 30 C 10.177080 5.202124 12.078287 2.792206 10.005313 31 C 11.431365 6.605356 13.342501 4.218908 11.117301 32 H 4.767022 4.222716 4.829086 5.677641 5.908274 33 H 3.238448 3.780392 6.088772 4.660932 3.879825 34 H 2.642479 4.405663 5.188292 5.936286 4.126561 35 H 6.315723 4.845097 5.702159 4.822758 6.494208 36 H 5.972702 5.788685 4.297132 6.341950 6.425089 37 H 6.863836 4.693079 5.909857 5.327919 7.510341 38 H 3.745364 5.589108 5.040745 5.596756 3.222837 39 H 4.671384 7.181047 3.363139 7.315088 4.218209 40 H 4.586513 8.504715 2.156347 9.959684 5.813890 41 H 5.638626 9.353068 2.136956 9.737668 5.278431 42 H 1.077107 6.821772 4.896102 8.237545 3.143375 43 H 7.508740 1.076309 9.768956 2.937847 8.438837 44 H 3.127792 8.503568 5.727524 8.731234 1.077045 45 H 9.022614 2.721114 11.280652 2.156343 9.541560 46 H 7.537024 4.025469 8.782268 2.139403 7.320734 47 H 10.841998 5.056866 13.117425 3.396962 10.997803 48 H 9.661548 5.881282 11.059825 3.398020 9.155300 26 27 28 29 30 26 C 0.000000 27 C 2.409310 0.000000 28 C 1.381142 2.782351 0.000000 29 C 2.783033 1.381960 2.421729 0.000000 30 C 2.404913 2.404273 1.399028 1.397789 0.000000 31 C 3.708741 3.708993 2.446939 2.446769 1.426703 32 H 6.798455 6.118298 8.059472 7.492434 8.366909 33 H 5.712648 5.000984 6.819369 6.233478 7.048139 34 H 6.933216 6.444922 8.168711 7.757583 8.536825 35 H 6.170211 4.577640 7.096115 5.758125 6.923450 36 H 7.647611 6.270599 8.688653 7.499118 8.627446 37 H 6.507280 5.466752 7.582104 6.705962 7.672245 38 H 6.898274 5.289706 7.761957 6.368399 7.534532 39 H 8.694199 6.916694 9.574321 7.986871 9.263603 40 H 11.125720 10.208280 12.355151 11.532471 12.545885 41 H 11.112185 9.380766 12.035269 10.449872 11.737822 42 H 9.199738 8.623002 10.359376 9.849377 10.659230 43 H 2.910115 4.306460 4.242533 5.304332 5.281280 44 H 9.836444 8.482943 10.612915 9.366745 10.400653 45 H 1.080648 3.394046 2.125684 3.863613 3.379034 46 H 3.383190 1.079609 3.861867 2.141153 3.387211 47 H 2.140289 3.862573 1.080236 3.399811 2.152058 48 H 3.863402 2.141675 3.399961 1.080382 2.150770 31 32 33 34 35 31 C 0.000000 32 H 9.763563 0.000000 33 H 8.365756 3.319609 0.000000 34 H 9.906312 2.561191 1.772621 0.000000 35 H 8.158947 3.051502 4.244927 4.685424 0.000000 36 H 9.896517 2.502787 4.719815 4.512926 1.770837 37 H 8.969822 2.478644 4.894838 4.821341 1.768282 38 H 8.706547 4.021836 2.544489 3.482093 3.453240 39 H 10.409415 4.276215 4.488547 4.652281 3.445299 40 H 13.898576 4.517570 6.118080 4.701597 6.458443 41 H 12.874938 5.764298 6.552591 6.205333 5.485109 42 H 11.959644 4.684945 3.630469 2.540574 6.707235 43 H 6.614195 5.156583 4.594567 5.165080 5.903536 44 H 11.425177 6.842631 4.766931 5.174511 7.103208 45 H 4.570520 6.833286 5.878222 6.908647 6.653055 46 H 4.584917 5.546168 4.551438 5.979562 3.694701 47 H 2.667444 8.936912 7.686140 8.986279 8.121492 48 H 2.667255 8.015341 6.746165 8.314928 5.957513 36 37 38 39 40 36 H 0.000000 37 H 1.767706 0.000000 38 H 3.934633 4.792083 0.000000 39 H 3.057167 4.605012 2.382740 0.000000 40 H 4.981154 6.185208 5.965955 4.938593 0.000000 41 H 4.433577 6.198704 4.707126 2.493687 4.285992 42 H 6.206710 6.988406 4.557480 5.339838 4.230032 43 H 6.830973 5.667098 6.563292 8.232287 9.343227 44 H 7.102476 8.264992 3.739743 4.574507 6.581309 45 H 7.979849 6.752811 7.393562 9.194777 11.164725 46 H 5.417289 4.820258 4.422880 5.910283 9.452371 47 H 9.681909 8.509074 8.773987 10.624811 13.255824 48 H 7.721984 7.087891 6.486706 7.967635 11.869672 41 42 43 44 45 41 H 0.000000 42 H 6.130545 0.000000 43 H 10.391930 7.467499 0.000000 44 H 5.473196 4.156094 9.289547 0.000000 45 H 11.552244 9.179479 2.248615 10.232272 0.000000 46 H 8.367130 8.094839 4.774065 7.762501 4.281834 47 H 13.081739 11.152572 4.691210 11.517709 2.448981 48 H 10.390396 10.300101 6.322126 9.407685 4.943960 46 47 48 46 H 0.000000 47 H 4.942100 0.000000 48 H 2.474215 4.291215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899353 0.0620749 0.0603414 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6248326811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.5850133868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000003 -0.000109 -0.000037 Rot= 1.000000 -0.000057 -0.000009 0.000023 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 2319 2232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2255 86. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866464 A.U. after 8 cycles NFock= 8 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 0.000009452 0.000011127 -0.000066595 2 9 0.000017829 -0.000028582 -0.000029723 3 9 -0.000073827 -0.000008869 -0.000024868 4 8 -0.000001494 0.000038714 -0.000014079 5 7 -0.000080028 0.000070909 0.000040382 6 7 0.000038677 0.000054956 -0.000024841 7 7 -0.000013563 0.000015274 -0.000014481 8 7 -0.000020148 0.000016095 -0.000022826 9 7 0.000002322 0.000004019 0.000024006 10 6 -0.000045222 -0.000082553 0.000048951 11 6 -0.000002823 0.000036892 -0.000028858 12 6 0.000023327 -0.000047789 -0.000005987 13 6 0.000031404 0.000015092 -0.000055291 14 6 0.000004994 0.000016477 0.000041779 15 6 -0.000025045 -0.000053154 0.000058392 16 6 0.000035521 0.000007438 0.000021612 17 6 0.000041085 0.000001548 0.000054459 18 6 0.000028971 0.000033877 -0.000013640 19 6 -0.000087321 -0.000011622 -0.000050461 20 6 -0.000038152 0.000002021 -0.000014307 21 6 0.000071163 -0.000085681 0.000016479 22 6 -0.000017185 -0.000042220 0.000010530 23 6 0.000122318 0.000005883 0.000076387 24 6 -0.000041759 -0.000003444 -0.000043158 25 6 0.000033792 0.000003584 -0.000016761 26 6 -0.000018379 0.000014645 -0.000010106 27 6 -0.000004453 -0.000042714 0.000103779 28 6 0.000007685 0.000008556 -0.000046715 29 6 0.000039219 0.000017045 -0.000024228 30 6 -0.000001339 -0.000009337 0.000065092 31 6 0.000008941 0.000012234 -0.000064086 32 1 0.000001295 0.000010051 0.000012398 33 1 0.000006353 -0.000007016 -0.000016877 34 1 -0.000010781 0.000011790 0.000036976 35 1 -0.000007298 -0.000000612 -0.000000877 36 1 -0.000018319 -0.000002416 -0.000020122 37 1 0.000003053 -0.000008890 -0.000001800 38 1 0.000006747 0.000008202 -0.000005105 39 1 -0.000008188 -0.000003838 -0.000016040 40 1 0.000012950 -0.000001328 -0.000001143 41 1 0.000008344 0.000001766 0.000008434 42 1 -0.000006875 0.000011003 0.000014794 43 1 -0.000012381 -0.000010130 -0.000002020 44 1 -0.000007528 0.000006385 0.000005850 45 1 0.000005828 0.000006693 0.000001689 46 1 -0.000013908 0.000005159 -0.000014025 47 1 -0.000005413 0.000001081 -0.000005190 48 1 0.000000161 0.000001680 0.000012224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122318 RMS 0.000033128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078168 RMS 0.000018627 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= -5.80D-07 DEPred=-6.16D-07 R= 9.43D-01 Trust test= 9.43D-01 RLast= 1.29D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00146 0.00381 0.00462 0.00576 0.00797 Eigenvalues --- 0.00962 0.01089 0.01328 0.01571 0.01734 Eigenvalues --- 0.01741 0.01766 0.01790 0.01846 0.02034 Eigenvalues --- 0.02112 0.02121 0.02181 0.02187 0.02214 Eigenvalues --- 0.02223 0.02225 0.02230 0.02239 0.02255 Eigenvalues --- 0.02260 0.02284 0.02289 0.02315 0.02320 Eigenvalues --- 0.02332 0.02388 0.02450 0.02526 0.02576 Eigenvalues --- 0.02651 0.03240 0.04036 0.04923 0.04929 Eigenvalues --- 0.05537 0.05676 0.05745 0.05857 0.06139 Eigenvalues --- 0.06751 0.07155 0.07924 0.09253 0.12940 Eigenvalues --- 0.15391 0.15743 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16044 0.16074 0.16529 0.16796 Eigenvalues --- 0.17949 0.18785 0.19501 0.22019 0.22377 Eigenvalues --- 0.22416 0.22705 0.23283 0.23572 0.24165 Eigenvalues --- 0.24286 0.24561 0.24690 0.24956 0.24994 Eigenvalues --- 0.25022 0.25196 0.25566 0.25752 0.26597 Eigenvalues --- 0.27959 0.28297 0.29249 0.30111 0.30258 Eigenvalues --- 0.31991 0.32550 0.33172 0.34218 0.34923 Eigenvalues --- 0.34971 0.35042 0.35079 0.35302 0.35827 Eigenvalues --- 0.35919 0.35929 0.35938 0.36027 0.36079 Eigenvalues --- 0.36148 0.36260 0.36344 0.36471 0.36546 Eigenvalues --- 0.37050 0.40538 0.41573 0.42160 0.42893 Eigenvalues --- 0.43478 0.44843 0.45964 0.46123 0.46963 Eigenvalues --- 0.47365 0.47600 0.47999 0.48145 0.48372 Eigenvalues --- 0.48806 0.49291 0.49765 0.51898 0.52932 Eigenvalues --- 0.53486 0.53897 0.55723 0.57897 0.61457 Eigenvalues --- 0.65554 0.66787 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.04936752D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47888 -0.14029 -0.25396 0.25463 -0.33101 RFO-DIIS coefs: -0.09193 0.11167 0.02674 -0.04706 -0.00768 Iteration 1 RMS(Cart)= 0.00529664 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29486 -0.00006 0.00031 -0.00024 0.00007 3.29493 R2 3.23246 -0.00003 -0.00019 0.00007 -0.00012 3.23234 R3 2.55512 -0.00002 -0.00003 0.00001 -0.00003 2.55510 R4 2.53227 0.00008 0.00001 0.00005 0.00006 2.53233 R5 2.65742 0.00004 -0.00014 0.00013 -0.00002 2.65741 R6 1.83606 0.00001 -0.00005 0.00005 0.00001 1.83606 R7 2.55141 0.00003 -0.00023 0.00019 -0.00004 2.55138 R8 2.73061 0.00005 -0.00007 0.00014 0.00007 2.73068 R9 2.53035 -0.00006 0.00007 -0.00011 -0.00004 2.53031 R10 2.44738 0.00005 0.00002 0.00000 0.00002 2.44740 R11 2.59971 0.00000 0.00016 -0.00007 0.00009 2.59979 R12 2.49507 -0.00002 0.00002 -0.00004 -0.00002 2.49505 R13 2.49619 0.00005 0.00001 0.00005 0.00006 2.49625 R14 2.55506 0.00001 0.00011 -0.00007 0.00005 2.55511 R15 2.19122 -0.00001 0.00008 -0.00006 0.00002 2.19124 R16 2.93600 -0.00005 0.00009 -0.00007 0.00003 2.93602 R17 2.91668 0.00001 -0.00011 0.00005 -0.00006 2.91662 R18 2.88467 -0.00005 0.00015 -0.00020 -0.00005 2.88463 R19 2.88386 -0.00003 -0.00004 -0.00001 -0.00005 2.88381 R20 2.83486 -0.00001 -0.00004 0.00001 -0.00003 2.83483 R21 2.06067 0.00000 -0.00010 0.00004 -0.00006 2.06061 R22 2.05697 0.00000 -0.00003 0.00003 0.00000 2.05697 R23 2.05121 0.00003 -0.00007 0.00010 0.00003 2.05124 R24 2.62671 -0.00001 -0.00004 0.00001 -0.00003 2.62668 R25 2.63098 -0.00004 0.00020 -0.00018 0.00003 2.63101 R26 2.05411 -0.00001 0.00006 -0.00006 -0.00000 2.05410 R27 2.05725 0.00002 -0.00010 0.00009 -0.00000 2.05724 R28 2.05686 0.00001 -0.00003 0.00004 0.00001 2.05686 R29 2.60835 0.00004 -0.00004 0.00008 0.00004 2.60839 R30 2.62317 0.00002 -0.00007 0.00006 -0.00002 2.62315 R31 2.04019 0.00000 -0.00003 0.00003 -0.00000 2.04019 R32 2.58612 0.00002 -0.00003 0.00003 0.00000 2.58612 R33 2.77129 -0.00002 0.00003 -0.00004 -0.00002 2.77127 R34 2.61417 -0.00005 0.00003 -0.00008 -0.00005 2.61413 R35 2.03882 -0.00001 0.00003 -0.00003 -0.00000 2.03882 R36 2.61181 -0.00000 0.00008 -0.00006 0.00003 2.61183 R37 2.04016 -0.00001 0.00003 -0.00003 -0.00000 2.04016 R38 2.03544 0.00001 -0.00007 0.00006 -0.00000 2.03543 R39 2.03393 -0.00001 0.00002 -0.00003 -0.00001 2.03392 R40 2.64373 0.00000 0.00012 -0.00007 0.00006 2.64379 R41 2.64332 -0.00007 0.00016 -0.00019 -0.00003 2.64328 R42 2.03532 0.00001 -0.00005 0.00004 -0.00000 2.03532 R43 2.60998 0.00002 -0.00001 0.00002 0.00001 2.60999 R44 2.04213 0.00000 -0.00009 0.00006 -0.00003 2.04210 R45 2.61153 0.00004 -0.00007 0.00009 0.00003 2.61155 R46 2.04017 0.00002 -0.00010 0.00008 -0.00001 2.04015 R47 2.64378 -0.00004 0.00011 -0.00012 -0.00001 2.64377 R48 2.04135 -0.00001 -0.00002 0.00000 -0.00002 2.04133 R49 2.64144 -0.00002 0.00008 -0.00008 -0.00000 2.64144 R50 2.04163 -0.00001 -0.00001 -0.00001 -0.00002 2.04160 R51 2.69608 0.00003 -0.00017 0.00015 -0.00002 2.69605 A1 1.56013 0.00002 -0.00009 0.00009 -0.00001 1.56012 A2 1.86449 0.00002 -0.00045 0.00047 0.00001 1.86450 A3 2.09304 -0.00003 -0.00012 0.00010 -0.00003 2.09301 A4 1.91272 0.00002 0.00010 -0.00006 0.00004 1.91276 A5 2.26852 0.00001 0.00015 -0.00007 0.00008 2.26860 A6 1.95357 -0.00001 -0.00010 0.00009 -0.00001 1.95356 A7 1.79035 0.00001 -0.00026 0.00027 0.00001 1.79036 A8 1.79161 0.00001 -0.00044 0.00043 -0.00001 1.79160 A9 1.87198 0.00003 -0.00038 0.00026 -0.00012 1.87185 A10 1.89719 -0.00004 -0.00011 0.00003 -0.00008 1.89710 A11 1.92951 -0.00001 0.00030 -0.00015 0.00015 1.92966 A12 1.92139 0.00001 0.00026 -0.00005 0.00020 1.92159 A13 1.91190 -0.00003 -0.00003 0.00007 0.00004 1.91194 A14 1.93096 0.00004 -0.00004 -0.00014 -0.00018 1.93078 A15 1.93874 0.00000 -0.00002 0.00005 0.00003 1.93877 A16 1.94783 0.00001 -0.00007 0.00009 0.00003 1.94785 A17 1.85406 -0.00000 -0.00015 0.00012 -0.00003 1.85403 A18 1.92332 0.00000 -0.00022 0.00020 -0.00002 1.92331 A19 1.91312 -0.00000 0.00009 -0.00012 -0.00003 1.91310 A20 1.88455 -0.00001 0.00039 -0.00037 0.00002 1.88457 A21 1.92850 -0.00001 -0.00027 0.00014 -0.00013 1.92836 A22 1.90177 0.00000 -0.00016 0.00010 -0.00006 1.90171 A23 1.88113 -0.00001 0.00014 -0.00017 -0.00003 1.88110 A24 1.89117 -0.00002 0.00035 -0.00025 0.00010 1.89127 A25 1.95390 0.00004 0.00007 0.00006 0.00013 1.95403 A26 1.90681 0.00000 -0.00014 0.00012 -0.00002 1.90679 A27 2.13857 -0.00003 -0.00006 -0.00006 -0.00012 2.13845 A28 2.11085 0.00003 0.00013 -0.00001 0.00012 2.11097 A29 2.03377 0.00000 -0.00007 0.00007 -0.00000 2.03376 A30 1.91678 0.00000 0.00033 -0.00020 0.00013 1.91691 A31 1.93000 0.00001 -0.00009 0.00009 -0.00000 1.93000 A32 1.92169 -0.00000 -0.00013 0.00008 -0.00005 1.92164 A33 1.90181 -0.00001 -0.00000 -0.00002 -0.00002 1.90179 A34 1.89803 0.00000 -0.00009 0.00003 -0.00006 1.89798 A35 1.89500 -0.00000 -0.00002 0.00001 -0.00001 1.89499 A36 1.98676 0.00000 0.00004 -0.00005 -0.00001 1.98675 A37 2.11781 -0.00004 0.00011 -0.00014 -0.00003 2.11778 A38 2.17860 0.00003 -0.00015 0.00020 0.00004 2.17865 A39 2.07537 -0.00003 0.00001 -0.00004 -0.00003 2.07534 A40 2.04808 0.00002 -0.00007 0.00008 0.00000 2.04808 A41 2.15970 0.00001 0.00007 -0.00004 0.00003 2.15973 A42 2.12930 -0.00001 0.00003 -0.00005 -0.00002 2.12928 A43 2.05956 0.00002 0.00008 0.00003 0.00011 2.05967 A44 2.09431 -0.00001 -0.00011 0.00002 -0.00009 2.09421 A45 2.00015 -0.00001 -0.00003 -0.00003 -0.00006 2.00009 A46 2.07529 -0.00001 0.00030 -0.00020 0.00009 2.07538 A47 2.20775 0.00002 -0.00027 0.00024 -0.00003 2.20771 A48 2.04414 -0.00002 -0.00001 -0.00003 -0.00004 2.04410 A49 2.11357 0.00000 -0.00000 -0.00000 -0.00001 2.11356 A50 2.12548 0.00002 0.00001 0.00003 0.00004 2.12552 A51 2.06689 0.00000 -0.00002 0.00003 0.00000 2.06690 A52 2.12241 -0.00001 -0.00005 0.00001 -0.00004 2.12237 A53 2.09388 0.00000 0.00007 -0.00004 0.00004 2.09392 A54 1.92606 -0.00002 0.00019 -0.00021 -0.00002 1.92604 A55 2.14114 0.00003 -0.00023 0.00025 0.00002 2.14115 A56 2.21597 -0.00001 0.00004 -0.00004 0.00001 2.21598 A57 1.92416 0.00000 0.00017 -0.00009 0.00008 1.92424 A58 2.10782 -0.00001 -0.00024 0.00006 -0.00017 2.10764 A59 2.25121 0.00001 0.00007 0.00003 0.00009 2.25130 A60 2.06730 -0.00000 0.00000 0.00000 0.00001 2.06730 A61 2.08332 -0.00002 -0.00001 -0.00002 -0.00003 2.08329 A62 2.13256 0.00002 0.00001 0.00002 0.00003 2.13259 A63 2.12409 0.00003 -0.00022 0.00024 0.00002 2.12411 A64 2.08404 -0.00001 0.00024 -0.00016 0.00009 2.08413 A65 2.07505 -0.00002 -0.00002 -0.00008 -0.00010 2.07495 A66 2.00382 -0.00002 0.00042 -0.00043 -0.00001 2.00381 A67 2.12306 0.00002 -0.00023 0.00025 0.00002 2.12308 A68 2.15629 0.00000 -0.00018 0.00018 -0.00000 2.15628 A69 2.10840 0.00001 0.00001 0.00003 0.00005 2.10845 A70 2.09936 0.00000 0.00013 -0.00003 0.00010 2.09946 A71 2.07541 -0.00001 -0.00014 -0.00000 -0.00014 2.07527 A72 2.10872 0.00002 0.00009 -0.00000 0.00009 2.10882 A73 2.07340 -0.00000 0.00018 -0.00012 0.00006 2.07346 A74 2.10106 -0.00001 -0.00028 0.00012 -0.00016 2.10090 A75 2.09037 0.00001 -0.00011 0.00011 -0.00000 2.09037 A76 2.09998 -0.00000 -0.00009 0.00005 -0.00005 2.09994 A77 2.09282 -0.00001 0.00020 -0.00016 0.00005 2.09287 A78 2.08998 0.00000 -0.00017 0.00013 -0.00004 2.08994 A79 2.10086 -0.00000 -0.00004 0.00001 -0.00002 2.10084 A80 2.09234 -0.00000 0.00021 -0.00015 0.00006 2.09240 A81 2.09384 -0.00002 0.00020 -0.00020 -0.00000 2.09384 A82 2.09403 0.00003 -0.00013 0.00012 -0.00001 2.09403 A83 2.09531 -0.00001 -0.00007 0.00008 0.00001 2.09531 A84 3.14229 -0.00005 0.00039 -0.00044 -0.00005 3.14225 A85 3.14205 -0.00001 -0.00011 0.00011 0.00000 3.14206 D1 0.00582 -0.00001 -0.00003 -0.00016 -0.00019 0.00564 D2 -3.13046 -0.00000 -0.00036 0.00024 -0.00012 -3.13058 D3 -0.00527 0.00001 -0.00013 0.00029 0.00016 -0.00511 D4 3.13590 0.00001 0.00081 -0.00001 0.00080 3.13671 D5 -2.88928 -0.00001 -0.00063 0.00044 -0.00020 -2.88947 D6 -0.81231 -0.00000 -0.00060 0.00054 -0.00007 -0.81237 D7 1.31036 0.00002 -0.00054 0.00028 -0.00025 1.31011 D8 3.02697 0.00000 0.00089 -0.00038 0.00051 3.02748 D9 0.01452 0.00000 -0.00006 -0.00010 -0.00016 0.01436 D10 -1.01189 0.00003 0.00010 0.00047 0.00057 -1.01132 D11 1.06404 -0.00001 0.00027 0.00032 0.00058 1.06462 D12 3.13131 -0.00001 0.00009 0.00042 0.00052 3.13183 D13 1.97070 0.00002 0.00126 0.00014 0.00139 1.97209 D14 -2.23655 -0.00001 0.00142 -0.00002 0.00140 -2.23515 D15 -0.16928 -0.00001 0.00125 0.00008 0.00134 -0.16795 D16 -0.02095 0.00000 0.00010 0.00016 0.00026 -0.02069 D17 3.12671 0.00001 -0.00002 0.00022 0.00020 3.12691 D18 -3.01636 0.00001 -0.00095 0.00046 -0.00049 -3.01685 D19 0.13129 0.00001 -0.00107 0.00052 -0.00055 0.13075 D20 -0.00460 0.00001 0.00018 -0.00002 0.00015 -0.00444 D21 3.13147 0.00000 0.00053 -0.00044 0.00009 3.13155 D22 0.00038 -0.00000 -0.00029 0.00026 -0.00003 0.00035 D23 -3.13767 -0.00001 -0.00056 -0.00012 -0.00068 -3.13835 D24 -0.00383 -0.00000 -0.00000 0.00001 0.00001 -0.00382 D25 3.13242 0.00000 0.00017 -0.00004 0.00013 3.13254 D26 0.01717 -0.00001 -0.00010 -0.00013 -0.00023 0.01694 D27 -3.13081 -0.00001 0.00003 -0.00020 -0.00017 -3.13098 D28 -0.00818 0.00001 0.00006 0.00007 0.00014 -0.00805 D29 3.13887 0.00000 -0.00011 0.00013 0.00002 3.13889 D30 -0.92426 -0.00002 -0.00131 -0.00006 -0.00137 -0.92563 D31 1.22967 -0.00001 -0.00166 0.00030 -0.00136 1.22831 D32 -3.00361 -0.00001 -0.00132 -0.00002 -0.00134 -3.00494 D33 -2.98557 0.00001 -0.00109 -0.00022 -0.00131 -2.98689 D34 -0.83164 0.00002 -0.00144 0.00015 -0.00129 -0.83294 D35 1.21826 0.00001 -0.00110 -0.00017 -0.00128 1.21699 D36 1.17055 -0.00002 -0.00119 -0.00005 -0.00124 1.16931 D37 -2.95870 -0.00001 -0.00154 0.00031 -0.00122 -2.95993 D38 -0.90879 -0.00002 -0.00119 -0.00001 -0.00120 -0.91000 D39 1.28870 -0.00002 -0.00005 -0.00017 -0.00022 1.28848 D40 -0.79366 -0.00001 0.00009 -0.00023 -0.00014 -0.79379 D41 -2.89763 -0.00001 -0.00001 -0.00026 -0.00027 -2.89789 D42 -2.94878 -0.00000 -0.00043 0.00012 -0.00030 -2.94909 D43 1.25205 0.00001 -0.00029 0.00007 -0.00022 1.25183 D44 -0.85192 0.00000 -0.00039 0.00004 -0.00035 -0.85227 D45 -0.83308 -0.00001 -0.00033 0.00009 -0.00024 -0.83332 D46 -2.91544 0.00000 -0.00018 0.00003 -0.00016 -2.91559 D47 1.26378 -0.00001 -0.00029 0.00000 -0.00029 1.26349 D48 -3.03819 -0.00001 -0.00117 0.00005 -0.00112 -3.03931 D49 0.10342 -0.00000 -0.00104 -0.00015 -0.00120 0.10223 D50 1.18573 -0.00003 -0.00087 -0.00022 -0.00109 1.18464 D51 -1.95585 -0.00002 -0.00074 -0.00042 -0.00116 -1.95701 D52 -0.93558 -0.00004 -0.00114 -0.00011 -0.00125 -0.93683 D53 2.20603 -0.00003 -0.00101 -0.00031 -0.00132 2.20471 D54 1.12621 0.00001 -0.00030 0.00008 -0.00022 1.12599 D55 -0.97325 0.00001 -0.00045 0.00017 -0.00029 -0.97354 D56 -3.06742 0.00001 -0.00029 0.00004 -0.00024 -3.06766 D57 -1.04169 -0.00001 -0.00004 -0.00022 -0.00027 -1.04195 D58 -3.14116 -0.00001 -0.00020 -0.00013 -0.00033 -3.14148 D59 1.04787 -0.00001 -0.00003 -0.00026 -0.00029 1.04758 D60 -3.11339 -0.00000 -0.00045 0.00019 -0.00026 -3.11365 D61 1.07033 0.00000 -0.00060 0.00028 -0.00032 1.07001 D62 -1.02383 0.00000 -0.00043 0.00015 -0.00028 -1.02411 D63 1.84418 0.00000 -0.00205 0.00001 -0.00204 1.84215 D64 -1.29149 0.00001 -0.00242 0.00046 -0.00196 -1.29345 D65 -2.27635 0.00001 -0.00228 0.00029 -0.00199 -2.27834 D66 0.87116 0.00002 -0.00266 0.00074 -0.00192 0.86924 D67 -0.18725 0.00001 -0.00206 0.00004 -0.00203 -0.18928 D68 2.96026 0.00001 -0.00243 0.00048 -0.00195 2.95831 D69 0.00600 -0.00002 0.00018 -0.00035 -0.00016 0.00584 D70 3.13894 0.00000 0.00007 -0.00013 -0.00006 3.13889 D71 -3.13561 -0.00002 0.00006 -0.00015 -0.00009 -3.13570 D72 -0.00267 -0.00001 -0.00005 0.00007 0.00001 -0.00265 D73 -3.14085 0.00000 -0.00007 0.00019 0.00012 -3.14073 D74 0.00711 0.00000 -0.00013 0.00033 0.00020 0.00731 D75 0.00076 0.00001 0.00005 0.00000 0.00005 0.00081 D76 -3.13446 0.00001 -0.00001 0.00014 0.00013 -3.13433 D77 3.13574 0.00002 -0.00005 0.00010 0.00005 3.13579 D78 -0.00299 0.00001 -0.00011 0.00014 0.00004 -0.00296 D79 0.00267 -0.00000 0.00006 -0.00011 -0.00005 0.00262 D80 -3.13606 -0.00000 0.00000 -0.00007 -0.00007 -3.13613 D81 0.00097 -0.00001 -0.00004 -0.00002 -0.00007 0.00090 D82 -3.14067 -0.00000 0.00010 -0.00006 0.00004 -3.14063 D83 3.13607 -0.00000 0.00001 -0.00016 -0.00015 3.13592 D84 -0.00556 -0.00000 0.00016 -0.00020 -0.00004 -0.00561 D85 0.00399 -0.00001 0.00026 -0.00037 -0.00011 0.00387 D86 -3.13715 -0.00000 -0.00078 -0.00004 -0.00083 -3.13797 D87 -3.14147 0.00000 0.00056 0.00004 0.00060 -3.14087 D88 0.00058 0.00000 -0.00048 0.00037 -0.00011 0.00047 D89 -3.04930 -0.00002 -0.00581 -0.00013 -0.00594 -3.05524 D90 0.09216 -0.00002 -0.00597 -0.00014 -0.00611 0.08605 D91 0.09631 -0.00003 -0.00612 -0.00056 -0.00668 0.08963 D92 -3.04542 -0.00003 -0.00629 -0.00057 -0.00685 -3.05227 D93 -3.14139 0.00000 -0.00009 0.00011 0.00002 -3.14137 D94 -0.00076 0.00000 -0.00005 0.00009 0.00003 -0.00073 D95 -0.00268 0.00000 -0.00004 0.00007 0.00003 -0.00265 D96 3.13795 0.00001 0.00000 0.00005 0.00005 3.13800 D97 3.13965 0.00000 0.00009 -0.00005 0.00004 3.13969 D98 -0.00098 -0.00000 0.00005 -0.00002 0.00002 -0.00095 D99 -0.00191 -0.00000 -0.00005 -0.00001 -0.00006 -0.00197 D100 3.14065 -0.00000 -0.00009 0.00001 -0.00008 3.14057 D101 -3.13837 -0.00001 -0.00036 -0.00009 -0.00045 -3.13882 D102 0.01001 -0.00001 -0.00083 -0.00001 -0.00084 0.00917 D103 0.00336 -0.00000 -0.00020 -0.00008 -0.00028 0.00308 D104 -3.13145 -0.00000 -0.00066 -0.00000 -0.00067 -3.13212 D105 3.13941 0.00000 0.00035 0.00006 0.00041 3.13982 D106 -0.00038 0.00000 0.00029 0.00003 0.00032 -0.00006 D107 -0.00231 0.00000 0.00019 0.00005 0.00024 -0.00207 D108 3.14108 0.00000 0.00013 0.00002 0.00015 3.14123 D109 -0.00224 0.00000 0.00008 0.00005 0.00013 -0.00211 D110 -3.14021 0.00000 -0.00008 0.00003 -0.00005 -3.14026 D111 3.13266 0.00000 0.00053 -0.00002 0.00051 3.13317 D112 -0.00531 0.00000 0.00037 -0.00004 0.00033 -0.00498 D113 0.00017 0.00000 -0.00005 0.00000 -0.00004 0.00013 D114 -3.14056 -0.00000 -0.00017 0.00001 -0.00016 -3.14072 D115 3.13994 0.00000 0.00001 0.00003 0.00004 3.13998 D116 -0.00079 0.00000 -0.00012 0.00004 -0.00008 -0.00087 D117 0.00004 0.00000 0.00007 0.00000 0.00007 0.00011 D118 -3.13982 0.00000 0.00004 -0.00003 0.00001 -3.13980 D119 3.13803 0.00000 0.00023 0.00003 0.00025 3.13828 D120 -0.00183 0.00000 0.00020 -0.00001 0.00019 -0.00164 D121 0.00099 -0.00000 -0.00008 -0.00003 -0.00011 0.00088 D122 3.14084 -0.00000 -0.00006 0.00000 -0.00005 3.14079 D123 -3.14147 -0.00000 0.00004 -0.00004 0.00001 -3.14146 D124 -0.00161 0.00000 0.00007 -0.00000 0.00007 -0.00155 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.034083 0.000006 NO RMS Displacement 0.005297 0.000004 NO Predicted change in Energy=-4.609507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746885 -1.555726 2.604648 2 9 0 -3.559996 -0.952450 1.730050 3 9 0 -6.920331 -0.961251 -1.518060 4 8 0 -0.781113 0.323163 -1.207545 5 7 0 -2.193157 1.986435 0.815146 6 7 0 1.565511 -1.041993 0.236479 7 7 0 -1.984672 2.729065 -0.292955 8 7 0 -3.809428 3.454705 0.808559 9 7 0 8.664871 0.757912 -1.751237 10 6 0 -1.503633 -0.180888 -0.111459 11 6 0 -0.862504 -1.541945 0.276335 12 6 0 -1.382916 0.815491 1.061043 13 6 0 -2.967694 -0.394548 -0.486971 14 6 0 -0.772460 -2.470318 -0.931489 15 6 0 0.493638 -1.358534 0.890845 16 6 0 -3.930006 -0.772565 0.442064 17 6 0 -3.404294 -0.216146 -1.796920 18 6 0 2.658822 -0.930913 1.064142 19 6 0 -5.260308 -0.969585 0.131088 20 6 0 -4.730293 -0.403496 -2.162276 21 6 0 -3.289591 2.422390 1.448112 22 6 0 2.399533 -1.172757 2.385928 23 6 0 -5.635006 -0.777401 -1.186595 24 6 0 3.955984 -0.573125 0.481075 25 6 0 -2.979024 3.596584 -0.249025 26 6 0 5.124546 -0.543622 1.249768 27 6 0 4.033112 -0.252480 -0.878257 28 6 0 6.336097 -0.200817 0.682138 29 6 0 5.239933 0.090893 -1.457504 30 6 0 6.400065 0.119028 -0.678329 31 6 0 7.649586 0.471643 -1.269772 32 1 0 -1.516277 -1.983254 1.029238 33 1 0 -0.340977 1.118256 1.147851 34 1 0 -1.708090 0.378649 2.000018 35 1 0 -0.099172 -2.047101 -1.672507 36 1 0 -1.753693 -2.607724 -1.382542 37 1 0 -0.391149 -3.443474 -0.627715 38 1 0 -1.025264 1.259139 -1.298937 39 1 0 -2.675273 0.070911 -2.539694 40 1 0 -5.972714 -1.258328 0.888136 41 1 0 -5.061727 -0.264231 -3.180267 42 1 0 -3.657621 1.968950 2.353154 43 1 0 3.074323 -1.147535 3.224050 44 1 0 -3.100672 4.355352 -1.003676 45 1 0 5.092546 -0.795770 2.300083 46 1 0 3.130579 -0.276011 -1.470220 47 1 0 7.233738 -0.181770 1.282776 48 1 0 5.290885 0.338010 -2.507997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435999 0.000000 3 F 8.725614 4.673559 0.000000 4 O 4.516395 4.240147 6.279820 0.000000 5 N 4.938934 3.367840 6.039775 2.975167 0.000000 6 N 2.557791 5.339437 8.665705 3.074980 4.861462 7 N 5.849525 4.486396 6.283315 2.841371 1.350131 8 N 7.006450 4.509365 5.881457 4.800200 2.183619 9 N 9.328514 12.825446 15.681468 9.471601 11.224632 10 C 3.785796 2.866198 5.650497 1.406239 2.455876 11 C 2.830435 3.120457 6.344630 2.384776 3.809255 12 C 3.541390 2.883203 6.361725 2.398134 1.445013 13 C 4.970366 2.361622 4.124032 2.411529 2.822144 14 C 3.955901 4.142230 6.357489 2.807102 4.993171 15 C 1.743600 4.159461 7.805613 2.975960 4.291085 16 C 5.211854 1.352100 3.580465 3.719861 3.281451 17 C 6.196819 3.606370 3.604922 2.742133 3.625066 18 C 2.533585 6.254406 9.921132 4.308877 5.666976 19 C 6.522915 2.334102 2.339965 4.850394 4.314325 20 C 7.351917 4.101359 2.349973 4.127417 4.584089 21 C 5.784127 3.397374 5.781822 4.213280 1.338981 22 C 1.710482 5.999558 10.106717 5.026663 5.791429 23 C 7.463769 3.583731 1.340049 4.977144 4.846863 24 C 3.971572 7.628485 11.065325 5.108313 6.668949 25 C 6.969372 4.994795 6.157777 4.057691 2.083897 26 C 4.692971 8.707415 12.365855 6.454960 7.754925 27 C 4.962697 8.059064 10.994982 4.859687 6.829844 28 C 6.063919 9.979765 13.459273 7.382421 8.806244 29 C 6.276935 9.417420 12.205847 6.030707 8.000552 30 C 6.748421 10.302968 13.390486 7.203545 8.919705 31 C 8.171208 11.691095 14.642313 8.432236 10.174530 32 H 2.790448 2.393842 6.061107 3.295941 4.032670 33 H 3.233556 3.871545 7.397252 2.524636 2.072437 34 H 3.183439 2.296576 6.429593 3.339285 2.055283 35 H 4.387633 4.975234 6.908772 2.509857 5.180984 36 H 4.822580 3.961173 5.424333 3.092998 5.111678 37 H 3.912402 4.669674 7.041617 3.830905 5.900254 38 H 5.128543 4.526671 6.303171 0.971603 2.522356 39 H 6.389161 4.478920 4.486604 2.329398 3.893150 40 H 6.941748 2.573633 2.603078 5.817707 4.981853 41 H 8.298986 5.180739 2.589050 4.749770 5.409021 42 H 5.646792 2.988706 5.849585 4.864308 2.123777 43 H 2.442795 6.803256 11.064151 6.055277 6.585661 44 H 7.922408 5.988071 6.566632 4.656228 3.121452 45 H 4.422111 8.672714 12.606142 6.932196 7.938965 46 H 4.891239 7.447354 10.074356 3.966024 6.219624 47 H 6.761240 10.830452 14.449566 8.408002 9.684324 48 H 7.097416 9.897698 12.319978 6.209714 8.352931 6 7 8 9 10 6 N 0.000000 7 N 5.206244 0.000000 8 N 7.031182 2.251582 0.000000 9 N 7.588913 10.928166 13.016658 0.000000 10 C 3.206588 2.955024 4.402347 10.342567 0.000000 11 C 2.479273 4.452514 5.825301 10.008560 1.553675 12 C 3.580974 2.420162 3.594044 10.434092 1.543407 13 C 4.636002 3.280386 4.147729 11.757683 1.526478 14 C 2.978316 5.376873 6.881630 10.007831 2.539399 15 C 1.295108 4.924619 6.456811 8.844716 2.525976 16 C 5.505957 4.072591 4.244840 12.875709 2.558077 17 C 5.432835 3.598820 4.519712 12.108494 2.540578 18 C 1.375752 6.066234 7.819029 6.844788 4.389830 19 C 6.827016 4.958792 4.705142 14.157613 3.846229 20 C 6.767485 4.565713 4.955761 13.451701 3.829718 21 C 6.086215 2.197312 1.320959 12.486613 3.521216 22 C 2.309290 6.451503 7.902702 7.752295 4.738718 23 C 7.344562 5.139926 5.022360 14.393141 4.310451 24 C 2.448270 6.840685 8.753986 5.378522 5.505666 25 C 6.511905 1.320324 1.352104 12.078700 4.057709 26 C 3.733880 7.976933 9.797815 4.820158 6.776228 27 C 2.820465 6.741358 8.837081 4.820392 5.590049 28 C 4.864635 8.875258 10.784734 3.501952 7.879819 29 C 4.201712 7.778884 9.916713 3.501628 6.881961 30 C 5.055468 8.790029 10.843030 2.586243 7.929674 31 C 6.447934 9.943292 12.021943 1.159553 9.249265 32 H 3.318411 4.916659 5.905814 10.904165 2.133042 33 H 3.021915 2.715209 4.195743 9.467834 2.150676 34 H 3.980547 3.295251 3.911178 11.036942 2.193905 35 H 2.725003 5.316957 7.084599 9.202324 2.809293 36 H 4.011217 5.451777 6.766093 10.954905 2.750948 37 H 3.215970 6.383700 7.831500 10.046166 3.485485 38 H 3.790096 2.023152 4.124756 9.713626 1.926816 39 H 5.189407 3.548316 4.893584 11.388262 2.707854 40 H 7.569431 5.761836 5.186407 15.009677 4.704546 41 H 7.496622 5.173457 5.595486 13.838583 4.699421 42 H 6.389616 3.221557 2.148555 13.044403 3.916093 43 H 3.348617 7.279477 8.625615 7.722593 5.746104 44 H 7.241725 2.096519 2.144223 12.325926 4.891223 45 H 4.093784 8.320777 9.976789 5.620377 7.050049 46 H 2.439055 6.048324 8.202119 5.637052 4.830238 47 H 5.827823 9.794640 11.636165 3.483731 8.847911 48 H 4.828558 7.972282 10.174921 3.483215 7.223443 11 12 13 14 15 11 C 0.000000 12 C 2.538524 0.000000 13 C 2.516144 2.524294 0.000000 14 C 1.526048 3.890936 3.053763 0.000000 15 C 1.500128 2.876945 3.848177 2.481928 0.000000 16 C 3.166857 3.064755 1.389981 3.839155 4.484796 17 C 3.537913 3.649410 1.392269 3.571667 4.870626 18 C 3.659745 4.402907 5.861000 4.257464 2.213800 19 C 4.437271 4.368693 2.443101 4.849953 5.816907 20 C 4.711973 4.804232 2.431765 4.631526 6.125610 21 C 4.793722 2.523361 3.432681 5.994750 5.377616 22 C 3.902251 4.473855 6.137286 4.769744 2.429449 23 C 5.049898 5.066503 2.783991 5.155133 6.497211 24 C 4.919182 5.546934 6.993305 5.287046 3.573880 25 C 5.582127 3.463858 3.998235 6.491685 6.157262 26 C 6.147275 6.650555 8.277852 6.576072 4.715742 27 C 5.192577 5.851052 7.013171 5.292935 4.108643 28 C 7.333700 7.794846 9.378959 7.634527 5.959714 29 C 6.550732 7.122517 8.279053 6.556322 5.490254 30 C 7.511000 8.005328 9.383778 7.629804 6.287398 31 C 8.882604 9.334722 10.681278 8.927509 7.695804 32 H 1.090429 2.802101 2.632391 2.152892 2.109309 33 H 2.847491 1.088503 3.443960 4.169855 2.626238 34 H 2.715655 1.085469 2.893017 4.193536 3.015904 35 H 2.153101 4.161097 3.516368 1.086985 2.719618 36 H 2.163787 4.222202 2.678431 1.088645 3.432093 37 H 2.157613 4.687675 3.994289 1.088444 2.726875 38 H 3.217770 2.427806 2.677126 3.756032 3.735562 39 H 3.717185 3.897422 2.125050 3.558774 4.884047 40 H 5.154511 5.039530 3.415725 5.641152 6.467129 41 H 5.586960 5.717356 3.414059 5.321807 6.973774 42 H 4.944921 2.859073 3.758780 6.230580 5.517558 43 H 4.933882 5.329077 7.130543 5.815153 3.485442 44 H 6.436299 4.443463 4.779772 7.212181 7.011189 45 H 6.333637 6.786973 8.537922 6.902569 4.842790 46 H 4.538475 5.288696 6.178168 4.509870 3.701343 47 H 8.271162 8.677006 10.355988 8.616242 6.853271 48 H 7.010772 7.583249 8.533775 6.865583 6.119147 16 17 18 19 20 16 C 0.000000 17 C 2.366226 0.000000 18 C 6.620024 6.742250 0.000000 19 C 1.380299 2.780229 7.974001 0.000000 20 C 2.749410 1.388114 8.080035 2.420927 0.000000 21 C 3.410278 4.183929 6.839276 4.138087 4.805845 22 C 6.633388 7.217737 1.368517 7.987412 8.491899 23 C 2.357876 2.379828 8.595171 1.383337 1.382123 24 C 7.888608 7.713001 1.466495 9.231452 9.081161 25 C 4.524537 4.136876 7.349010 5.118461 4.767401 26 C 9.093389 9.062597 2.502848 10.453616 10.429743 27 C 8.088572 7.494015 2.474239 9.375535 8.858261 28 C 10.284814 10.050929 3.768464 11.634915 11.427894 29 C 9.404345 8.656335 3.750322 10.672548 10.007324 30 C 10.428835 9.873653 4.258577 11.739017 11.240996 31 C 11.771380 11.087795 5.685248 13.065408 12.442823 32 H 2.763445 3.830724 4.305821 3.981452 4.797009 33 H 4.117581 4.453787 3.633854 5.439917 5.704276 34 H 2.947784 4.200908 4.654109 4.234252 5.202899 35 H 4.557537 3.780436 4.042481 5.572370 4.938480 36 H 3.381321 2.935274 5.316789 4.155829 3.785070 37 H 4.560888 4.567464 4.298565 5.514038 5.515843 38 H 3.949232 2.843279 4.894176 4.994775 4.151740 39 H 3.343156 1.079623 6.514895 3.859807 2.142572 40 H 2.146532 3.859074 8.639536 1.078896 3.402846 41 H 3.828900 2.159408 8.835516 3.391464 1.079606 42 H 3.352963 4.697013 7.068819 4.017607 5.212315 43 H 7.545905 8.249249 2.210152 8.891803 9.512000 44 H 5.391984 4.649733 8.086547 5.857189 5.161846 45 H 9.211907 9.450803 2.732916 10.579052 10.796050 46 H 7.331798 6.543308 2.659782 8.570427 7.892307 47 H 11.210933 11.074901 4.640999 12.571723 12.452132 48 H 9.744797 8.741787 4.614986 10.954553 10.054520 21 22 23 24 25 21 C 0.000000 22 C 6.794904 0.000000 23 C 4.762490 8.801878 0.000000 24 C 7.899787 2.531909 9.737040 0.000000 25 C 2.086974 7.656270 5.202406 8.124891 0.000000 26 C 8.923804 3.018670 11.034423 1.399034 9.222556 27 C 8.135656 3.764358 9.687266 1.398766 8.023794 28 C 10.006088 4.398193 12.129794 2.417432 10.102415 29 C 9.307592 4.943344 10.912911 2.418167 9.016737 30 C 10.184138 5.202176 12.079108 2.792279 10.012242 31 C 11.439314 6.605395 13.343441 4.218969 11.125400 32 H 4.767577 4.222687 4.829899 5.677551 5.908314 33 H 3.238093 3.780473 6.088505 4.665751 3.879776 34 H 2.642466 4.407761 5.187642 5.940942 4.126570 35 H 6.316120 4.845503 5.700325 4.822324 6.493922 36 H 5.972740 5.788764 4.295703 6.341378 6.424931 37 H 6.864283 4.693198 5.909173 5.325963 7.510188 38 H 3.745211 5.587628 5.040817 5.598077 3.222288 39 H 4.670057 7.180678 3.363113 7.315286 4.215424 40 H 4.589161 8.505599 2.156350 9.960634 5.815968 41 H 5.637400 9.352986 2.136988 9.737553 5.275957 42 H 1.077105 6.823527 4.897175 8.242197 3.143410 43 H 7.509842 1.076303 9.769504 2.937888 8.438716 44 H 3.127826 8.503039 5.727256 8.734459 1.077044 45 H 9.019015 2.720626 11.279966 2.156417 9.536297 46 H 7.550934 4.025973 8.784493 2.139421 7.335909 47 H 10.842022 5.056534 13.117055 3.396992 10.996494 48 H 9.675743 5.881567 11.061887 3.398040 9.171295 26 27 28 29 30 26 C 0.000000 27 C 2.409249 0.000000 28 C 1.381149 2.782308 0.000000 29 C 2.783027 1.381973 2.421722 0.000000 30 C 2.404913 2.404258 1.399022 1.397788 0.000000 31 C 3.708728 3.708979 2.446918 2.446762 1.426690 32 H 6.798655 6.117992 8.059611 7.492152 8.366830 33 H 5.713508 5.011655 6.822035 6.244190 7.055143 34 H 6.935299 6.453231 8.171996 7.766098 8.543015 35 H 6.171497 4.574633 7.096887 5.755283 6.922470 36 H 7.648513 6.268061 8.689120 7.496597 8.626405 37 H 6.508224 5.460705 7.581977 6.699954 7.669065 38 H 6.896812 5.296143 7.761815 6.375158 7.537939 39 H 8.693380 6.918626 9.573862 7.988869 9.264381 40 H 11.126130 10.210211 12.355872 11.534551 12.547373 41 H 11.111409 9.381656 12.034640 10.450752 11.737940 42 H 9.200920 8.632736 10.362171 9.859750 10.666262 43 H 2.909625 4.306892 4.242259 5.304763 5.281411 44 H 9.835252 8.493452 10.613824 9.378554 10.407512 45 H 1.080632 3.394026 2.125590 3.863593 3.378964 46 H 3.383172 1.079601 3.861818 2.141064 3.387135 47 H 2.140260 3.862521 1.080226 3.399814 2.152074 48 H 3.863384 2.141664 3.399965 1.080370 2.150795 31 32 33 34 35 31 C 0.000000 32 H 9.763453 0.000000 33 H 8.373297 3.318850 0.000000 34 H 9.912934 2.560819 1.772626 0.000000 35 H 8.157789 3.051505 4.246454 4.686183 0.000000 36 H 9.895296 2.502600 4.720337 4.512451 1.770824 37 H 8.966259 2.478639 4.895359 4.821612 1.768247 38 H 8.710570 4.021766 2.544577 3.482042 3.453754 39 H 10.410380 4.277867 4.488192 4.651788 3.445909 40 H 13.900231 4.517218 6.118175 4.701382 6.455815 41 H 12.875130 5.765863 6.552049 6.204476 5.484424 42 H 11.967474 4.685939 3.629953 2.540558 6.707992 43 H 6.614318 5.156476 4.594419 5.167104 5.903945 44 H 11.433375 6.842585 4.766946 5.174517 7.102657 45 H 4.570410 6.833865 5.874888 6.907818 6.655918 46 H 4.584822 5.545740 4.566178 5.990313 3.689034 47 H 2.667467 8.937135 7.686649 8.988036 8.123098 48 H 2.667308 8.014845 6.759577 8.325232 5.953109 36 37 38 39 40 36 H 0.000000 37 H 1.767702 0.000000 38 H 3.935762 4.792412 0.000000 39 H 3.059967 4.606929 2.381993 0.000000 40 H 4.977648 6.182761 5.966421 4.938624 0.000000 41 H 4.434733 6.199791 4.706706 2.493554 4.286027 42 H 6.206956 6.989260 4.557510 5.339243 4.233350 43 H 6.831002 5.667180 6.561716 8.231842 9.344391 44 H 7.102276 8.264657 3.739122 4.571296 6.583386 45 H 7.982224 6.756719 7.389398 9.193128 11.164566 46 H 5.413011 4.810946 4.433628 5.913718 9.454984 47 H 9.683134 8.510440 8.772262 10.623730 13.256134 48 H 7.718165 7.079589 6.496464 7.970698 11.872265 41 42 43 44 45 41 H 0.000000 42 H 6.130037 0.000000 43 H 10.391863 7.469271 0.000000 44 H 5.470268 4.156130 9.289026 0.000000 45 H 11.551018 9.176705 2.247371 10.226324 0.000000 46 H 8.368887 8.107878 4.774818 7.777897 4.281898 47 H 13.080673 11.153161 4.690626 11.515788 2.448798 48 H 10.391882 10.313414 6.322685 9.424450 4.943928 46 47 48 46 H 0.000000 47 H 4.942042 0.000000 48 H 2.474050 4.291248 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899739 0.0620352 0.0603323 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4736250137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4338073196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000083 -0.000415 -0.000213 Rot= 1.000000 -0.000021 -0.000009 0.000023 Ang= -0.00 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 807 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866518 A.U. after 8 cycles NFock= 8 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 -0.000008779 -0.000010309 -0.000079126 2 9 -0.000001169 -0.000013617 -0.000012487 3 9 -0.000054846 -0.000006947 -0.000018909 4 8 -0.000013791 0.000017549 -0.000032556 5 7 -0.000041131 0.000067763 0.000067005 6 7 0.000044935 0.000027939 0.000002182 7 7 -0.000017833 0.000023508 -0.000012026 8 7 0.000014576 0.000012491 -0.000018338 9 7 -0.000022479 -0.000003436 0.000033326 10 6 -0.000020323 -0.000093813 0.000034366 11 6 -0.000007573 0.000060926 -0.000025720 12 6 0.000015032 -0.000037089 0.000010300 13 6 0.000022909 0.000009661 -0.000072580 14 6 0.000005444 0.000004917 0.000030801 15 6 -0.000008784 -0.000021951 0.000059329 16 6 0.000021833 0.000003690 0.000027406 17 6 0.000044611 0.000001713 0.000059247 18 6 0.000003248 0.000022193 -0.000020433 19 6 -0.000064935 -0.000009437 -0.000037833 20 6 -0.000040305 -0.000006182 -0.000005074 21 6 0.000043984 -0.000075218 -0.000016918 22 6 -0.000004463 -0.000026306 0.000022509 23 6 0.000097311 0.000010005 0.000046557 24 6 -0.000018259 -0.000005920 -0.000036591 25 6 -0.000002131 -0.000000035 -0.000003786 26 6 -0.000011689 0.000016603 -0.000024875 27 6 -0.000007661 -0.000028363 0.000074776 28 6 -0.000021511 0.000003312 -0.000042054 29 6 0.000035517 0.000008490 0.000006016 30 6 -0.000000329 -0.000006814 0.000052044 31 6 0.000042977 0.000022952 -0.000074997 32 1 0.000002491 -0.000002139 0.000017229 33 1 0.000009041 -0.000010265 -0.000016487 34 1 -0.000004675 0.000007111 0.000017794 35 1 -0.000006891 0.000006538 0.000002535 36 1 -0.000016899 -0.000002215 -0.000018195 37 1 0.000002358 -0.000008258 -0.000004719 38 1 0.000007091 0.000012966 -0.000007490 39 1 -0.000000655 -0.000000142 -0.000009764 40 1 0.000011512 -0.000001510 -0.000001956 41 1 0.000003163 0.000002796 0.000009020 42 1 -0.000010965 0.000008298 0.000014793 43 1 -0.000006088 -0.000001595 -0.000004877 44 1 -0.000006651 0.000007006 0.000006553 45 1 0.000001342 0.000002347 0.000009900 46 1 -0.000013221 0.000004089 -0.000007013 47 1 0.000001545 0.000002076 -0.000005647 48 1 0.000003114 0.000004624 0.000006763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097311 RMS 0.000028787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068947 RMS 0.000015998 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= -5.45D-07 DEPred=-4.61D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.50D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00148 0.00379 0.00447 0.00570 0.00760 Eigenvalues --- 0.00958 0.01085 0.01324 0.01580 0.01736 Eigenvalues --- 0.01750 0.01777 0.01821 0.01855 0.02039 Eigenvalues --- 0.02110 0.02121 0.02181 0.02187 0.02210 Eigenvalues --- 0.02222 0.02226 0.02235 0.02238 0.02255 Eigenvalues --- 0.02260 0.02285 0.02290 0.02315 0.02319 Eigenvalues --- 0.02332 0.02393 0.02454 0.02529 0.02584 Eigenvalues --- 0.02689 0.03215 0.04007 0.04921 0.04985 Eigenvalues --- 0.05532 0.05684 0.05747 0.05834 0.06114 Eigenvalues --- 0.06772 0.06952 0.07996 0.09300 0.12809 Eigenvalues --- 0.15482 0.15862 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16004 Eigenvalues --- 0.16009 0.16047 0.16136 0.16474 0.16816 Eigenvalues --- 0.18198 0.18726 0.19333 0.22020 0.22397 Eigenvalues --- 0.22495 0.22811 0.23339 0.23608 0.24175 Eigenvalues --- 0.24350 0.24558 0.24814 0.24961 0.24997 Eigenvalues --- 0.25032 0.25277 0.25581 0.25827 0.26669 Eigenvalues --- 0.28205 0.28277 0.29191 0.29864 0.30350 Eigenvalues --- 0.32013 0.32607 0.33476 0.34343 0.34930 Eigenvalues --- 0.34973 0.35067 0.35113 0.35352 0.35892 Eigenvalues --- 0.35915 0.35932 0.35956 0.36028 0.36093 Eigenvalues --- 0.36170 0.36249 0.36359 0.36476 0.36599 Eigenvalues --- 0.36722 0.40654 0.41670 0.42152 0.42899 Eigenvalues --- 0.43502 0.44933 0.46085 0.46237 0.46952 Eigenvalues --- 0.47353 0.47865 0.48000 0.48213 0.48532 Eigenvalues --- 0.48847 0.49344 0.49992 0.51283 0.53113 Eigenvalues --- 0.53659 0.54365 0.55845 0.57769 0.61567 Eigenvalues --- 0.65653 0.66807 1.29294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.96510372D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78306 -0.52507 -0.06783 -0.30306 0.12734 RFO-DIIS coefs: -0.06342 -0.02675 0.03811 0.03761 0.00000 Iteration 1 RMS(Cart)= 0.00304503 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000727 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 3.29493 -0.00007 0.00027 -0.00029 -0.00002 3.29490 R2 3.23234 -0.00001 -0.00019 0.00007 -0.00012 3.23222 R3 2.55510 -0.00001 0.00003 -0.00003 0.00000 2.55510 R4 2.53233 0.00006 0.00001 0.00006 0.00007 2.53240 R5 2.65741 0.00004 -0.00009 0.00010 0.00001 2.65742 R6 1.83606 0.00001 -0.00004 0.00004 0.00000 1.83606 R7 2.55138 0.00004 -0.00013 0.00011 -0.00002 2.55136 R8 2.73068 0.00005 -0.00004 0.00013 0.00009 2.73076 R9 2.53031 -0.00005 0.00002 -0.00007 -0.00005 2.53026 R10 2.44740 0.00003 0.00001 0.00002 0.00003 2.44743 R11 2.59979 -0.00001 0.00018 -0.00010 0.00008 2.59988 R12 2.49505 -0.00001 -0.00001 -0.00001 -0.00002 2.49503 R13 2.49625 0.00003 0.00005 -0.00001 0.00004 2.49629 R14 2.55511 -0.00002 0.00013 -0.00010 0.00003 2.55513 R15 2.19124 -0.00004 0.00007 -0.00006 0.00001 2.19124 R16 2.93602 -0.00005 0.00011 -0.00017 -0.00006 2.93596 R17 2.91662 0.00003 -0.00009 0.00009 0.00000 2.91662 R18 2.88463 -0.00003 0.00001 -0.00008 -0.00007 2.88455 R19 2.88381 -0.00002 -0.00007 -0.00002 -0.00008 2.88373 R20 2.83483 0.00000 -0.00005 0.00003 -0.00002 2.83481 R21 2.06061 0.00001 -0.00009 0.00006 -0.00002 2.06059 R22 2.05697 0.00000 -0.00002 0.00003 0.00001 2.05698 R23 2.05124 0.00001 -0.00002 0.00004 0.00002 2.05126 R24 2.62668 0.00002 -0.00011 0.00008 -0.00003 2.62666 R25 2.63101 -0.00005 0.00018 -0.00018 0.00001 2.63102 R26 2.05410 -0.00001 0.00005 -0.00005 0.00000 2.05411 R27 2.05724 0.00002 -0.00005 0.00007 0.00003 2.05727 R28 2.05686 0.00001 -0.00001 0.00002 0.00001 2.05688 R29 2.60839 0.00003 0.00001 0.00005 0.00006 2.60844 R30 2.62315 0.00002 -0.00010 0.00008 -0.00002 2.62314 R31 2.04019 0.00001 -0.00001 0.00002 0.00000 2.04019 R32 2.58612 0.00002 -0.00004 0.00005 0.00001 2.58613 R33 2.77127 -0.00001 -0.00003 0.00001 -0.00002 2.77125 R34 2.61413 -0.00004 -0.00003 -0.00005 -0.00007 2.61405 R35 2.03882 -0.00001 0.00001 -0.00003 -0.00001 2.03881 R36 2.61183 -0.00002 0.00011 -0.00009 0.00003 2.61186 R37 2.04016 -0.00001 0.00001 -0.00003 -0.00001 2.04015 R38 2.03543 0.00001 -0.00004 0.00004 0.00000 2.03544 R39 2.03392 -0.00001 0.00001 -0.00002 -0.00001 2.03390 R40 2.64379 -0.00001 0.00009 -0.00006 0.00003 2.64382 R41 2.64328 -0.00006 0.00006 -0.00012 -0.00006 2.64322 R42 2.03532 0.00000 -0.00002 0.00002 -0.00000 2.03532 R43 2.60999 0.00001 0.00003 -0.00001 0.00002 2.61001 R44 2.04210 0.00001 -0.00008 0.00007 -0.00001 2.04209 R45 2.61155 0.00004 -0.00002 0.00007 0.00005 2.61160 R46 2.04015 0.00001 -0.00005 0.00005 -0.00000 2.04015 R47 2.64377 -0.00004 0.00004 -0.00008 -0.00004 2.64373 R48 2.04133 -0.00000 -0.00003 0.00002 -0.00001 2.04132 R49 2.64144 -0.00002 0.00006 -0.00007 -0.00002 2.64142 R50 2.04160 -0.00001 -0.00003 0.00000 -0.00002 2.04158 R51 2.69605 0.00004 -0.00011 0.00013 0.00002 2.69607 A1 1.56012 0.00002 -0.00007 0.00007 -0.00000 1.56012 A2 1.86450 0.00002 -0.00014 0.00018 0.00004 1.86455 A3 2.09301 0.00001 -0.00014 0.00010 -0.00004 2.09296 A4 1.91276 -0.00000 0.00005 -0.00004 0.00002 1.91278 A5 2.26860 -0.00001 0.00019 -0.00014 0.00006 2.26866 A6 1.95356 -0.00001 -0.00006 0.00004 -0.00002 1.95354 A7 1.79036 0.00001 -0.00007 0.00006 -0.00001 1.79035 A8 1.79160 0.00002 -0.00020 0.00015 -0.00005 1.79155 A9 1.87185 0.00002 -0.00003 0.00002 -0.00001 1.87184 A10 1.89710 -0.00001 -0.00007 0.00002 -0.00005 1.89705 A11 1.92966 -0.00002 0.00009 -0.00011 -0.00002 1.92964 A12 1.92159 -0.00002 0.00001 0.00002 0.00003 1.92162 A13 1.91194 -0.00000 -0.00014 0.00011 -0.00003 1.91191 A14 1.93078 0.00003 0.00013 -0.00005 0.00008 1.93086 A15 1.93877 -0.00001 0.00017 -0.00013 0.00004 1.93881 A16 1.94785 0.00001 -0.00002 0.00012 0.00010 1.94795 A17 1.85403 0.00001 -0.00029 0.00021 -0.00009 1.85395 A18 1.92331 0.00001 -0.00014 0.00018 0.00005 1.92335 A19 1.91310 -0.00000 0.00010 -0.00012 -0.00001 1.91308 A20 1.88457 -0.00002 0.00017 -0.00027 -0.00010 1.88447 A21 1.92836 0.00003 -0.00017 0.00017 0.00000 1.92837 A22 1.90171 -0.00000 -0.00014 0.00012 -0.00002 1.90169 A23 1.88110 -0.00002 0.00017 -0.00020 -0.00003 1.88107 A24 1.89127 -0.00003 0.00002 -0.00012 -0.00010 1.89117 A25 1.95403 0.00001 0.00024 -0.00007 0.00017 1.95420 A26 1.90679 0.00001 -0.00012 0.00010 -0.00002 1.90677 A27 2.13845 0.00001 -0.00002 -0.00002 -0.00004 2.13841 A28 2.11097 -0.00001 0.00009 -0.00003 0.00006 2.11103 A29 2.03376 0.00000 -0.00007 0.00005 -0.00002 2.03375 A30 1.91691 -0.00001 0.00019 -0.00016 0.00003 1.91695 A31 1.93000 0.00001 0.00001 0.00002 0.00003 1.93003 A32 1.92164 0.00001 -0.00010 0.00009 -0.00000 1.92164 A33 1.90179 -0.00000 -0.00002 -0.00002 -0.00005 1.90174 A34 1.89798 0.00000 -0.00006 0.00005 -0.00001 1.89797 A35 1.89499 -0.00000 -0.00003 0.00002 -0.00001 1.89498 A36 1.98675 0.00000 0.00002 -0.00001 0.00001 1.98676 A37 2.11778 -0.00005 0.00000 -0.00017 -0.00017 2.11761 A38 2.17865 0.00005 -0.00002 0.00018 0.00016 2.17880 A39 2.07534 0.00000 -0.00007 0.00004 -0.00004 2.07531 A40 2.04808 0.00000 -0.00005 0.00003 -0.00002 2.04806 A41 2.15973 -0.00000 0.00012 -0.00007 0.00005 2.15979 A42 2.12928 -0.00000 -0.00001 -0.00002 -0.00002 2.12926 A43 2.05967 0.00001 0.00006 0.00002 0.00008 2.05975 A44 2.09421 -0.00001 -0.00005 -0.00000 -0.00006 2.09416 A45 2.00009 -0.00001 -0.00006 -0.00001 -0.00007 2.00002 A46 2.07538 -0.00001 0.00019 -0.00011 0.00008 2.07546 A47 2.20771 0.00002 -0.00013 0.00012 -0.00001 2.20770 A48 2.04410 -0.00001 -0.00006 -0.00000 -0.00006 2.04404 A49 2.11356 -0.00000 0.00000 -0.00002 -0.00002 2.11354 A50 2.12552 0.00001 0.00006 0.00002 0.00008 2.12560 A51 2.06690 0.00000 0.00002 -0.00000 0.00002 2.06692 A52 2.12237 -0.00000 -0.00005 0.00002 -0.00002 2.12235 A53 2.09392 -0.00000 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-0.00019 0.00012 -2.89778 D42 -2.94909 0.00000 -0.00003 0.00004 0.00002 -2.94907 D43 1.25183 0.00000 0.00024 -0.00014 0.00010 1.25193 D44 -0.85227 0.00000 0.00023 -0.00014 0.00009 -0.85218 D45 -0.83332 0.00000 -0.00011 0.00016 0.00005 -0.83327 D46 -2.91559 0.00000 0.00016 -0.00002 0.00014 -2.91546 D47 1.26349 0.00001 0.00015 -0.00003 0.00012 1.26361 D48 -3.03931 -0.00000 -0.00047 0.00017 -0.00030 -3.03962 D49 0.10223 -0.00000 -0.00016 -0.00011 -0.00027 0.10195 D50 1.18464 -0.00001 -0.00039 0.00014 -0.00026 1.18438 D51 -1.95701 -0.00001 -0.00009 -0.00014 -0.00023 -1.95723 D52 -0.93683 -0.00001 -0.00041 0.00008 -0.00033 -0.93715 D53 2.20471 -0.00000 -0.00010 -0.00020 -0.00030 2.20441 D54 1.12599 0.00000 0.00000 0.00002 0.00002 1.12601 D55 -0.97354 0.00001 -0.00010 0.00014 0.00003 -0.97351 D56 -3.06766 0.00000 -0.00001 0.00004 0.00003 -3.06764 D57 -1.04195 -0.00001 -0.00000 -0.00017 -0.00017 -1.04213 D58 -3.14148 -0.00000 -0.00011 -0.00005 -0.00016 3.14155 D59 1.04758 -0.00001 -0.00002 -0.00015 -0.00016 1.04742 D60 -3.11365 0.00000 -0.00019 0.00012 -0.00007 -3.11372 D61 1.07001 0.00001 -0.00030 0.00024 -0.00006 1.06995 D62 -1.02411 0.00000 -0.00021 0.00015 -0.00006 -1.02418 D63 1.84215 0.00001 0.00050 0.00019 0.00068 1.84283 D64 -1.29345 0.00001 0.00034 0.00031 0.00066 -1.29280 D65 -2.27834 0.00001 0.00061 0.00023 0.00084 -2.27751 D66 0.86924 0.00001 0.00045 0.00035 0.00081 0.87005 D67 -0.18928 0.00001 0.00076 0.00003 0.00079 -0.18849 D68 2.95831 0.00001 0.00060 0.00016 0.00076 2.95907 D69 0.00584 -0.00001 0.00030 -0.00032 -0.00002 0.00582 D70 3.13889 0.00000 0.00027 -0.00022 0.00005 3.13894 D71 -3.13570 -0.00001 0.00000 -0.00005 -0.00005 -3.13575 D72 -0.00265 -0.00000 -0.00002 0.00005 0.00002 -0.00263 D73 -3.14073 0.00000 -0.00026 0.00025 -0.00000 -3.14073 D74 0.00731 0.00000 -0.00031 0.00035 0.00004 0.00735 D75 0.00081 0.00000 0.00004 -0.00001 0.00003 0.00084 D76 -3.13433 0.00000 -0.00002 0.00009 0.00006 -3.13427 D77 3.13579 0.00001 0.00002 0.00001 0.00002 3.13582 D78 -0.00296 0.00001 -0.00002 0.00004 0.00002 -0.00293 D79 0.00262 -0.00000 0.00004 -0.00009 -0.00005 0.00257 D80 -3.13613 -0.00000 0.00001 -0.00005 -0.00005 -3.13618 D81 0.00090 -0.00000 -0.00007 0.00002 -0.00005 0.00085 D82 -3.14063 -0.00000 0.00013 -0.00009 0.00003 -3.14059 D83 3.13592 -0.00000 -0.00001 -0.00008 -0.00009 3.13583 D84 -0.00561 -0.00000 0.00019 -0.00019 -0.00000 -0.00561 D85 0.00387 -0.00000 -0.00001 0.00011 0.00011 0.00398 D86 -3.13797 -0.00000 -0.00082 0.00021 -0.00061 -3.13858 D87 -3.14087 0.00000 0.00035 0.00018 0.00053 -3.14034 D88 0.00047 0.00000 -0.00047 0.00028 -0.00019 0.00028 D89 -3.05524 -0.00001 -0.00529 -0.00025 -0.00553 -3.06077 D90 0.08605 -0.00001 -0.00546 -0.00011 -0.00557 0.08048 D91 0.08963 -0.00002 -0.00566 -0.00032 -0.00597 0.08365 D92 -3.05227 -0.00002 -0.00583 -0.00018 -0.00601 -3.05828 D93 -3.14137 0.00000 -0.00007 0.00007 0.00000 -3.14137 D94 -0.00073 0.00000 -0.00008 0.00010 0.00002 -0.00070 D95 -0.00265 0.00000 -0.00004 0.00004 0.00000 -0.00264 D96 3.13800 0.00000 -0.00004 0.00006 0.00002 3.13802 D97 3.13969 0.00000 0.00009 -0.00004 0.00005 3.13973 D98 -0.00095 -0.00000 0.00009 -0.00007 0.00003 -0.00093 D99 -0.00197 0.00000 -0.00011 0.00007 -0.00004 -0.00201 D100 3.14057 -0.00000 -0.00010 0.00004 -0.00006 3.14052 D101 -3.13882 -0.00000 -0.00035 0.00002 -0.00033 -3.13915 D102 0.00917 -0.00000 -0.00074 0.00005 -0.00069 0.00848 D103 0.00308 -0.00000 -0.00018 -0.00011 -0.00030 0.00278 D104 -3.13212 -0.00000 -0.00056 -0.00009 -0.00065 -3.13277 D105 3.13982 0.00000 0.00032 -0.00005 0.00027 3.14009 D106 -0.00006 0.00000 0.00030 -0.00005 0.00025 0.00019 D107 -0.00207 0.00000 0.00015 0.00008 0.00023 -0.00184 D108 3.14123 0.00000 0.00013 0.00009 0.00022 3.14145 D109 -0.00211 0.00000 0.00008 0.00007 0.00015 -0.00196 D110 -3.14026 0.00000 -0.00007 0.00003 -0.00004 -3.14030 D111 3.13317 0.00000 0.00046 0.00004 0.00050 3.13367 D112 -0.00498 0.00000 0.00031 0.00001 0.00031 -0.00467 D113 0.00013 0.00000 -0.00002 -0.00000 -0.00003 0.00010 D114 -3.14072 0.00000 -0.00014 0.00003 -0.00011 -3.14083 D115 3.13998 -0.00000 -0.00000 -0.00001 -0.00001 3.13996 D116 -0.00087 -0.00000 -0.00012 0.00003 -0.00009 -0.00096 D117 0.00011 0.00000 0.00005 0.00001 0.00006 0.00017 D118 -3.13980 -0.00000 -0.00000 -0.00003 -0.00003 -3.13984 D119 3.13828 0.00000 0.00020 0.00005 0.00025 3.13853 D120 -0.00164 0.00000 0.00015 0.00001 0.00016 -0.00148 D121 0.00088 -0.00000 -0.00008 -0.00004 -0.00012 0.00075 D122 3.14079 -0.00000 -0.00003 0.00000 -0.00003 3.14076 D123 -3.14146 -0.00000 0.00004 -0.00008 -0.00004 -3.14150 D124 -0.00155 -0.00000 0.00009 -0.00003 0.00005 -0.00149 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.020292 0.000006 NO RMS Displacement 0.003045 0.000004 NO Predicted change in Energy=-2.884775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746928 -1.558230 2.603309 2 9 0 -3.559515 -0.953659 1.729705 3 9 0 -6.920766 -0.960619 -1.517502 4 8 0 -0.781451 0.323611 -1.207806 5 7 0 -2.192950 1.986251 0.815800 6 7 0 1.565383 -1.041733 0.235672 7 7 0 -1.984625 2.729268 -0.292060 8 7 0 -3.808739 3.455069 0.810456 9 7 0 8.665678 0.757923 -1.749991 10 6 0 -1.503776 -0.180820 -0.111757 11 6 0 -0.862667 -1.542048 0.275338 12 6 0 -1.382687 0.815136 1.061069 13 6 0 -2.967874 -0.394280 -0.487081 14 6 0 -0.773016 -2.469986 -0.932794 15 6 0 0.493570 -1.359121 0.889756 16 6 0 -3.929918 -0.772942 0.441947 17 6 0 -3.404835 -0.215082 -1.796805 18 6 0 2.658709 -0.931255 1.063467 19 6 0 -5.260322 -0.969897 0.131238 20 6 0 -4.730924 -0.402268 -2.161886 21 6 0 -3.289055 2.422203 1.449287 22 6 0 2.399393 -1.174523 2.384992 23 6 0 -5.635348 -0.776879 -1.186189 24 6 0 3.955929 -0.573076 0.480802 25 6 0 -2.978655 3.597103 -0.247377 26 6 0 5.123325 -0.537822 1.251055 27 6 0 4.034487 -0.257953 -0.879704 28 6 0 6.335054 -0.195127 0.683719 29 6 0 5.241487 0.085332 -1.458688 30 6 0 6.400438 0.118989 -0.677992 31 6 0 7.650151 0.471504 -1.269116 32 1 0 -1.516343 -1.983528 1.028208 33 1 0 -0.340693 1.117814 1.147564 34 1 0 -1.707531 0.378108 2.000087 35 1 0 -0.099881 -2.046605 -1.673860 36 1 0 -1.754374 -2.607158 -1.383685 37 1 0 -0.391721 -3.443290 -0.629445 38 1 0 -1.025452 1.259670 -1.298749 39 1 0 -2.676081 0.072435 -2.539665 40 1 0 -5.972451 -1.259202 0.888323 41 1 0 -5.062629 -0.262416 -3.179702 42 1 0 -3.656900 1.968456 2.354252 43 1 0 3.074176 -1.150541 3.223147 44 1 0 -3.100338 4.356269 -1.001620 45 1 0 5.090326 -0.785032 2.302508 46 1 0 3.132919 -0.285674 -1.472953 47 1 0 7.231714 -0.171611 1.285649 48 1 0 5.293449 0.328051 -2.510143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435555 0.000000 3 F 8.725352 4.673587 0.000000 4 O 4.516843 4.240051 6.279837 0.000000 5 N 4.939779 3.368352 6.039917 2.975178 0.000000 6 N 2.557800 5.338958 8.665733 3.074967 4.861101 7 N 5.850401 4.486843 6.283507 2.841374 1.350122 8 N 7.007253 4.510434 5.882381 4.800405 2.183628 9 N 9.328578 12.825488 15.682623 9.472636 11.225056 10 C 3.786095 2.866064 5.650486 1.406246 2.455916 11 C 2.830284 3.119996 6.344518 2.384743 3.809285 12 C 3.542122 2.883451 6.361813 2.398098 1.445059 13 C 4.970417 2.361585 4.124060 2.411484 2.822221 14 C 3.955446 4.141585 6.357272 2.807114 4.993180 15 C 1.743588 4.159016 7.805516 2.976076 4.291197 16 C 5.211627 1.352101 3.580480 3.719806 3.281763 17 C 6.196950 3.606341 3.604943 2.742125 3.624947 18 C 2.533597 6.253854 9.921120 4.309068 5.666725 19 C 6.522601 2.334118 2.339980 4.850411 4.314651 20 C 7.351884 4.101306 2.349978 4.127409 4.583988 21 C 5.784875 3.398268 5.782270 4.213349 1.338957 22 C 1.710419 5.998897 10.106462 5.026964 5.791586 23 C 7.463528 3.583681 1.340086 4.977134 4.846953 24 C 3.971555 7.628008 11.065528 5.108641 6.668665 25 C 6.970211 4.995566 6.158433 4.057817 2.083872 26 C 4.692832 8.705959 12.365427 6.454025 7.751662 27 C 4.962876 8.059893 10.996276 4.862008 6.833166 28 C 6.063829 9.978575 13.459128 7.381843 8.803562 29 C 6.277115 9.418226 12.207288 6.032868 8.003602 30 C 6.748494 10.302827 13.391222 7.204311 8.919888 31 C 8.171289 11.691049 14.643234 8.433121 10.174869 32 H 2.790021 2.393174 6.060922 3.295864 4.032625 33 H 3.234706 3.871783 7.397285 2.524439 2.072464 34 H 3.183968 2.297075 6.429887 3.339337 2.055308 35 H 4.387456 4.974721 6.908566 2.509914 5.181049 36 H 4.822125 3.960529 5.424077 3.093044 5.111702 37 H 3.911607 4.668916 7.041359 3.830918 5.900261 38 H 5.129127 4.526790 6.303354 0.971603 2.522358 39 H 6.389542 4.478934 4.486577 2.329498 3.892976 40 H 6.941229 2.573624 2.603161 5.817692 4.982254 41 H 8.298995 5.180680 2.589028 4.749767 5.408845 42 H 5.647410 2.989699 5.850024 4.864358 2.123747 43 H 2.442640 6.802573 11.063847 6.055769 6.586152 44 H 7.923274 5.988849 6.567428 4.656402 3.121435 45 H 4.421925 8.670426 12.605143 6.930307 7.933247 46 H 4.891652 7.449288 10.076414 3.970368 6.226148 47 H 6.761020 10.828639 14.448976 8.406746 9.679950 48 H 7.097626 9.899195 12.322056 6.212931 8.358092 6 7 8 9 10 6 N 0.000000 7 N 5.205911 0.000000 8 N 7.030846 2.251604 0.000000 9 N 7.589190 10.928894 13.016972 0.000000 10 C 3.206496 2.955053 4.402615 10.343251 0.000000 11 C 2.479378 4.452514 5.825537 10.009055 1.553643 12 C 3.580552 2.420164 3.594132 10.434316 1.543409 13 C 4.635944 3.280451 4.148270 11.758487 1.526438 14 C 2.978813 5.376875 6.881920 10.008803 2.539369 15 C 1.295122 4.924740 6.456979 8.844969 2.526027 16 C 5.505736 4.072887 4.245770 12.876225 2.557999 17 C 5.432990 3.598673 4.520062 12.109756 2.540587 18 C 1.375795 6.066089 7.818679 6.844892 4.389828 19 C 6.826882 4.959153 4.706247 14.158314 3.846209 20 C 6.767620 4.565624 4.956238 13.453053 3.829693 21 C 6.085826 2.197297 1.320980 12.486827 3.521336 22 C 2.309281 6.451807 7.902733 7.752338 4.738769 23 C 7.344546 5.140069 5.023194 14.394194 4.310403 24 C 2.448354 6.840540 8.753554 5.378636 5.505758 25 C 6.511560 1.320314 1.352118 12.079291 4.057877 26 C 3.734150 7.973584 9.793828 4.820113 6.775188 27 C 2.820434 6.745259 8.840778 4.820512 5.591784 28 C 4.864900 8.872503 10.781305 3.501864 7.879102 29 C 4.201770 7.782552 9.920218 3.501760 6.883577 30 C 5.055672 8.790438 10.843072 2.586258 7.930139 31 C 6.448153 9.943895 12.022164 1.159557 9.249831 32 H 3.318452 4.916589 5.906000 10.904471 2.132941 33 H 3.021309 2.715109 4.195683 9.467843 2.150605 34 H 3.980084 3.295250 3.911264 11.036793 2.194038 35 H 2.725653 5.317010 7.084904 9.203597 2.809313 36 H 4.011690 5.451799 6.766482 10.956068 2.750948 37 H 3.216544 6.383702 7.831775 10.047003 3.485452 38 H 3.789898 2.023155 4.124950 9.714595 1.926851 39 H 5.189786 3.548042 4.893715 11.389862 2.707983 40 H 7.569160 5.762288 5.187685 15.010140 4.704479 41 H 7.496843 5.173273 5.595829 13.840216 4.699402 42 H 6.389198 3.221538 2.148576 13.044390 3.916188 43 H 3.348627 7.280184 8.625964 7.722644 5.746268 44 H 7.241427 2.096526 2.144204 12.326690 4.891425 45 H 4.094255 8.314868 9.969856 5.620195 7.048115 46 H 2.438892 6.055877 8.209369 5.637133 4.833507 47 H 5.828111 9.790056 11.630573 3.483589 8.846560 48 H 4.828487 7.978477 10.181083 3.483468 7.225889 11 12 13 14 15 11 C 0.000000 12 C 2.538525 0.000000 13 C 2.516058 2.524336 0.000000 14 C 1.526004 3.890914 3.053624 0.000000 15 C 1.500117 2.876992 3.848141 2.481924 0.000000 16 C 3.166593 3.064913 1.389966 3.838737 4.484572 17 C 3.537970 3.649367 1.392273 3.571776 4.870728 18 C 3.659823 4.402586 5.860970 4.257873 2.213836 19 C 4.437059 4.368865 2.443148 4.849572 5.816710 20 C 4.711961 4.804186 2.431745 4.631540 6.125637 21 C 4.793830 2.523414 3.432965 5.994854 5.377708 22 C 3.902147 4.473884 6.137192 4.769707 2.429397 23 C 5.049755 5.066538 2.783981 5.154909 6.497090 24 C 4.919348 5.546590 6.993412 5.287669 3.573938 25 C 5.582250 3.463883 3.998588 6.491857 6.157400 26 C 6.147568 6.647915 8.277029 6.577939 4.715898 27 C 5.192797 5.853536 7.014683 5.292258 4.108728 28 C 7.334041 7.792724 9.378427 7.636279 5.959888 29 C 6.551023 7.124708 8.280558 6.555948 5.490386 30 C 7.511363 8.005372 9.384304 7.630607 6.287585 31 C 8.883006 9.334881 10.681929 8.928338 7.696009 32 H 1.090417 2.802047 2.632253 2.152836 2.109219 33 H 2.847473 1.088507 3.443918 4.169784 2.626340 34 H 2.715797 1.085482 2.893277 4.193656 3.015899 35 H 2.153089 4.161128 3.516248 1.086987 2.719732 36 H 2.163783 4.222212 2.678304 1.088661 3.432110 37 H 2.157578 4.687648 3.994158 1.088452 2.726806 38 H 3.217743 2.427749 2.677192 3.756059 3.735645 39 H 3.717428 3.897404 2.125104 3.559157 4.884359 40 H 5.154187 5.039708 3.415745 5.640620 6.466794 41 H 5.586989 5.717275 3.414030 5.321912 6.973851 42 H 4.945024 2.859111 3.759049 6.230668 5.517601 43 H 4.933720 5.329362 7.130504 5.814952 3.485362 44 H 6.436454 4.443493 4.780168 7.212415 7.011359 45 H 6.334084 6.782448 8.536338 6.905434 4.843099 46 H 4.538690 5.293746 6.180890 4.507695 3.701464 47 H 8.271507 8.673639 10.354890 8.618568 6.853429 48 H 7.010987 7.586936 8.536041 6.864331 6.119207 16 17 18 19 20 16 C 0.000000 17 C 2.366206 0.000000 18 C 6.619770 6.742449 0.000000 19 C 1.380328 2.780275 7.973807 0.000000 20 C 2.749355 1.388105 8.080186 2.420926 0.000000 21 C 3.410922 4.183992 6.838891 4.138779 4.805953 22 C 6.633014 7.217826 1.368521 7.987022 8.491872 23 C 2.357823 2.379844 8.595124 1.383298 1.382136 24 C 7.888475 7.713397 1.466482 9.231411 9.081541 25 C 4.525192 4.137041 7.348756 5.119262 4.767678 26 C 9.092367 9.062180 2.502860 10.452789 10.429418 27 C 8.089729 7.495759 2.474270 9.376691 8.859867 28 C 10.284064 10.050812 3.768502 11.634357 11.427872 29 C 9.405515 8.658143 3.750394 10.673770 10.009057 30 C 10.429097 9.874549 4.258665 11.739415 11.241925 31 C 11.771761 11.088848 5.685347 13.065945 12.443935 32 H 2.763072 3.830732 4.305761 3.981129 4.796939 33 H 4.117692 4.453637 3.633478 5.440056 5.704142 34 H 2.948172 4.201084 4.653573 4.234624 5.203067 35 H 4.557196 3.780517 4.043115 5.572058 4.938479 36 H 3.380869 2.935425 5.317189 4.155393 3.785101 37 H 4.560426 4.567594 4.298999 5.513582 5.515875 38 H 3.949361 2.843310 4.894207 4.994993 4.151815 39 H 3.343169 1.079624 6.515362 3.859855 2.142532 40 H 2.146542 3.859114 8.639164 1.078890 3.402867 41 H 3.828839 2.159381 8.835774 3.391450 1.079600 42 H 3.353612 4.697090 7.068335 4.018292 5.212423 43 H 7.545528 8.249399 2.210185 8.891367 9.511997 44 H 5.392670 4.649977 8.086354 5.858066 5.162238 45 H 9.210137 9.449707 2.733014 10.577547 10.795104 46 H 7.334026 6.546150 2.659901 8.572519 7.894824 47 H 11.209615 11.074276 4.640991 12.570636 12.451643 48 H 9.746667 8.744368 4.615019 10.956443 10.056973 21 22 23 24 25 21 C 0.000000 22 C 6.794882 0.000000 23 C 4.762871 8.801620 0.000000 24 C 7.899333 2.531892 9.737196 0.000000 25 C 2.086961 7.656447 5.202990 8.124598 0.000000 26 C 8.920156 3.018444 11.033872 1.399051 9.218730 27 C 8.138900 3.764554 9.688597 1.398732 8.027792 28 C 10.002999 4.398065 12.129530 2.417490 10.099165 29 C 9.310608 4.943541 10.914357 2.418219 9.020562 30 C 10.184124 5.202250 12.079776 2.792379 10.012497 31 C 11.439457 6.605479 13.344280 4.219080 11.125863 32 H 4.767629 4.222361 4.829675 5.677568 5.908377 33 H 3.238103 3.780754 6.088484 4.665259 3.879637 34 H 2.642522 4.407453 5.187879 5.940350 4.126594 35 H 6.316258 4.845738 5.700124 4.823220 6.494123 36 H 5.972893 5.788709 4.295449 6.342031 6.425178 37 H 6.864378 4.693021 5.908920 5.326615 7.510349 38 H 3.745275 5.587916 5.040966 5.598207 3.222418 39 H 4.669999 7.181057 3.363108 7.315973 4.215380 40 H 4.589993 8.504996 2.156357 9.960400 5.816901 41 H 5.637400 9.353049 2.137001 9.738080 5.276113 42 H 1.077106 6.823338 4.897534 8.241624 3.143403 43 H 7.510113 1.076296 9.769221 2.937926 8.439279 44 H 3.127806 8.503284 5.727962 8.734239 1.077043 45 H 9.012678 2.720225 11.278791 2.156477 9.529610 46 H 7.557369 4.026393 8.786695 2.139416 7.343659 47 H 10.837031 5.056255 13.116311 3.397017 10.991134 48 H 9.681009 5.881805 11.064010 3.398050 9.177936 26 27 28 29 30 26 C 0.000000 27 C 2.409155 0.000000 28 C 1.381158 2.782238 0.000000 29 C 2.782982 1.381997 2.421664 0.000000 30 C 2.404920 2.404267 1.399000 1.397780 0.000000 31 C 3.708753 3.709013 2.446924 2.446779 1.426701 32 H 6.798890 6.117961 8.059869 7.492202 8.367025 33 H 5.710282 5.014453 6.819425 6.246542 7.055009 34 H 6.932573 6.455117 8.169737 7.767734 8.542740 35 H 6.173607 4.574162 7.098911 5.755142 6.923561 36 H 7.650277 6.267668 8.690851 7.496478 8.627331 37 H 6.511048 5.458966 7.584488 6.698645 7.669786 38 H 6.894920 5.299222 7.760391 6.378022 7.538590 39 H 8.693256 6.920718 9.574045 7.991029 9.265592 40 H 11.125116 10.211132 12.355113 11.535538 12.547555 41 H 11.111306 9.383364 12.034855 10.452637 11.739078 42 H 9.197327 8.635554 10.359098 9.862350 10.666071 43 H 2.909224 4.307238 4.242032 5.305110 5.281535 44 H 9.831343 8.497743 10.610476 9.382743 10.407883 45 H 1.080627 3.393977 2.125515 3.863544 3.378909 46 H 3.383121 1.079600 3.861749 2.141006 3.387093 47 H 2.140237 3.862444 1.080219 3.399767 2.152058 48 H 3.863326 2.141663 3.399914 1.080357 2.150793 31 32 33 34 35 31 C 0.000000 32 H 9.763682 0.000000 33 H 8.373269 3.318843 0.000000 34 H 9.912750 2.560943 1.772627 0.000000 35 H 8.158902 3.051477 4.246406 4.686326 0.000000 36 H 9.896280 2.502559 4.720289 4.512640 1.770810 37 H 8.966966 2.478607 4.895307 4.821709 1.768248 38 H 8.711381 4.021696 2.544300 3.482054 3.453815 39 H 10.411753 4.278048 4.488041 4.651975 3.446266 40 H 13.900546 4.516760 6.118343 4.701739 6.455375 41 H 12.876481 5.765838 6.551866 6.204608 5.484502 42 H 11.967416 4.685996 3.630003 2.540606 6.708113 43 H 6.614454 5.156015 4.595085 5.166950 5.904087 44 H 11.433983 6.842680 4.766784 5.174545 7.102918 45 H 4.570348 6.834347 5.869470 6.903275 6.658927 46 H 4.584785 5.545642 4.571965 5.994378 3.686765 47 H 2.667491 8.937439 7.682645 8.984582 8.125674 48 H 2.667353 8.014773 6.763586 8.328169 5.952005 36 37 38 39 40 36 H 0.000000 37 H 1.767716 0.000000 38 H 3.935848 4.792433 0.000000 39 H 3.060401 4.607338 2.382011 0.000000 40 H 4.977066 6.182104 5.966641 4.938666 0.000000 41 H 4.434867 6.199932 4.706754 2.493469 4.286045 42 H 6.207095 6.989337 4.557555 5.339226 4.234206 43 H 6.830778 5.666710 6.562287 8.232322 9.343697 44 H 7.102599 8.264880 3.739300 4.571304 6.584409 45 H 7.984865 6.761325 7.385973 9.192331 11.162876 46 H 5.411366 4.806779 4.439649 5.916975 9.456804 47 H 9.685402 8.514002 8.769748 10.623417 13.254837 48 H 7.717264 7.076806 6.501069 7.973682 11.873898 41 42 43 44 45 41 H 0.000000 42 H 6.130050 0.000000 43 H 10.391961 7.469304 0.000000 44 H 5.470547 4.156114 9.289685 0.000000 45 H 11.550335 9.170514 2.246338 10.219452 0.000000 46 H 8.371412 8.113583 4.775437 7.786096 4.281927 47 H 13.080462 11.148261 4.690131 11.510196 2.448638 48 H 10.394485 10.318043 6.323134 9.431747 4.943867 46 47 48 46 H 0.000000 47 H 4.941965 0.000000 48 H 2.473927 4.291221 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899631 0.0620304 0.0603303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4209166153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3811004528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000067 -0.000234 0.000040 Rot= 1.000000 -0.000128 -0.000004 0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3577 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2601 2151. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866555 A.U. after 7 cycles NFock= 7 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 -0.000032644 0.000010889 -0.000076308 2 9 -0.000004624 -0.000005979 -0.000010276 3 9 -0.000031100 -0.000003995 -0.000008820 4 8 -0.000011316 0.000020529 -0.000036506 5 7 -0.000013368 0.000029577 0.000053461 6 7 0.000047332 0.000023092 0.000019013 7 7 -0.000009382 0.000034005 -0.000007490 8 7 0.000024592 -0.000023707 -0.000033072 9 7 -0.000032652 -0.000015592 0.000025224 10 6 -0.000001073 -0.000082566 0.000024587 11 6 -0.000009192 0.000061258 -0.000011579 12 6 -0.000005457 -0.000024352 0.000013530 13 6 0.000005138 0.000012146 -0.000073826 14 6 0.000004826 -0.000012929 0.000006610 15 6 0.000007204 -0.000020384 0.000053932 16 6 0.000003048 -0.000003832 0.000040220 17 6 0.000042903 0.000003120 0.000055353 18 6 -0.000030782 0.000019099 -0.000025395 19 6 -0.000027519 -0.000004470 -0.000017121 20 6 -0.000041789 -0.000012947 0.000001849 21 6 0.000038279 -0.000046788 0.000008634 22 6 0.000016946 -0.000035640 0.000029955 23 6 0.000061901 0.000012287 0.000004429 24 6 0.000003901 -0.000002417 -0.000022549 25 6 -0.000019570 0.000018278 0.000000039 26 6 0.000001534 0.000014343 -0.000026349 27 6 -0.000008158 -0.000010067 0.000029378 28 6 -0.000036849 -0.000003958 -0.000020719 29 6 0.000022580 -0.000001262 0.000027100 30 6 0.000001338 -0.000008528 0.000019328 31 6 0.000049463 0.000041950 -0.000050394 32 1 0.000002461 -0.000011872 0.000018807 33 1 0.000007030 -0.000007491 -0.000011537 34 1 -0.000006128 -0.000003149 0.000004694 35 1 -0.000005659 0.000008129 0.000003206 36 1 -0.000008878 -0.000000789 -0.000012163 37 1 0.000000124 -0.000004914 -0.000007099 38 1 0.000004008 0.000009377 -0.000006370 39 1 0.000002969 0.000001875 -0.000003081 40 1 0.000006946 -0.000002154 -0.000001863 41 1 -0.000000939 0.000004092 0.000006565 42 1 -0.000012139 0.000010259 0.000014849 43 1 0.000000463 0.000000180 -0.000007648 44 1 -0.000003632 0.000006079 0.000003301 45 1 -0.000000367 -0.000001356 0.000011307 46 1 -0.000011033 0.000002078 -0.000000998 47 1 0.000006209 0.000002045 -0.000003718 48 1 0.000003053 0.000006453 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082566 RMS 0.000023815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065921 RMS 0.000013648 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= -3.68D-07 DEPred=-2.88D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00115 0.00314 0.00426 0.00563 0.00744 Eigenvalues --- 0.00966 0.01089 0.01329 0.01583 0.01742 Eigenvalues --- 0.01768 0.01810 0.01840 0.01859 0.02090 Eigenvalues --- 0.02110 0.02122 0.02181 0.02187 0.02205 Eigenvalues --- 0.02222 0.02226 0.02236 0.02238 0.02255 Eigenvalues --- 0.02260 0.02285 0.02293 0.02315 0.02319 Eigenvalues --- 0.02332 0.02421 0.02464 0.02533 0.02583 Eigenvalues --- 0.02875 0.03310 0.03989 0.04930 0.05047 Eigenvalues --- 0.05532 0.05685 0.05748 0.05855 0.06060 Eigenvalues --- 0.06763 0.07012 0.08046 0.09323 0.12760 Eigenvalues --- 0.15428 0.15954 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16007 Eigenvalues --- 0.16014 0.16050 0.16174 0.16461 0.16860 Eigenvalues --- 0.18389 0.18863 0.19612 0.22028 0.22391 Eigenvalues --- 0.22527 0.22791 0.23316 0.23693 0.24143 Eigenvalues --- 0.24497 0.24593 0.24731 0.24970 0.25012 Eigenvalues --- 0.25035 0.25338 0.25545 0.25635 0.27212 Eigenvalues --- 0.28005 0.28279 0.29150 0.29723 0.30650 Eigenvalues --- 0.31854 0.32620 0.33754 0.34569 0.34935 Eigenvalues --- 0.34975 0.35037 0.35172 0.35339 0.35889 Eigenvalues --- 0.35929 0.35934 0.36003 0.36027 0.36081 Eigenvalues --- 0.36169 0.36280 0.36354 0.36481 0.36511 Eigenvalues --- 0.37090 0.40735 0.41524 0.42147 0.42903 Eigenvalues --- 0.43507 0.45039 0.46056 0.46459 0.46887 Eigenvalues --- 0.47328 0.47959 0.48018 0.48244 0.48784 Eigenvalues --- 0.48889 0.49604 0.50051 0.50809 0.53220 Eigenvalues --- 0.53532 0.54655 0.55786 0.57505 0.61498 Eigenvalues --- 0.65535 0.66142 1.29362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.74841215D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46843 0.42602 -1.19065 0.41037 -0.25417 RFO-DIIS coefs: 0.00559 0.05256 0.09396 -0.01211 0.00000 Iteration 1 RMS(Cart)= 0.00279183 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29490 -0.00007 -0.00000 -0.00017 -0.00018 3.29473 R2 3.23222 0.00001 -0.00016 0.00009 -0.00007 3.23216 R3 2.55510 -0.00001 0.00001 -0.00002 -0.00001 2.55509 R4 2.53240 0.00003 0.00009 0.00000 0.00009 2.53248 R5 2.65742 0.00004 -0.00001 0.00009 0.00008 2.65750 R6 1.83606 0.00001 -0.00001 0.00002 0.00001 1.83607 R7 2.55136 0.00005 -0.00002 0.00006 0.00005 2.55141 R8 2.73076 0.00002 0.00008 -0.00000 0.00008 2.73085 R9 2.53026 -0.00003 -0.00006 -0.00000 -0.00006 2.53020 R10 2.44743 0.00002 0.00005 -0.00001 0.00004 2.44746 R11 2.59988 -0.00003 0.00011 -0.00009 0.00002 2.59989 R12 2.49503 -0.00000 -0.00003 0.00001 -0.00001 2.49502 R13 2.49629 0.00001 0.00007 -0.00004 0.00003 2.49632 R14 2.55513 -0.00002 0.00006 -0.00008 -0.00002 2.55512 R15 2.19124 -0.00004 0.00002 -0.00004 -0.00002 2.19123 R16 2.93596 -0.00004 -0.00005 -0.00010 -0.00015 2.93581 R17 2.91662 0.00002 0.00001 0.00003 0.00003 2.91665 R18 2.88455 -0.00001 -0.00010 0.00002 -0.00008 2.88447 R19 2.88373 0.00001 -0.00010 0.00006 -0.00004 2.88369 R20 2.83481 0.00000 -0.00005 0.00004 -0.00000 2.83481 R21 2.06059 0.00002 -0.00006 0.00009 0.00003 2.06062 R22 2.05698 0.00000 -0.00000 0.00001 0.00001 2.05699 R23 2.05126 0.00001 0.00003 -0.00000 0.00003 2.05129 R24 2.62666 0.00003 -0.00003 0.00003 -0.00000 2.62665 R25 2.63102 -0.00005 0.00003 -0.00008 -0.00005 2.63097 R26 2.05411 -0.00001 0.00002 -0.00003 -0.00000 2.05411 R27 2.05727 0.00001 0.00003 0.00001 0.00005 2.05732 R28 2.05688 0.00000 0.00002 -0.00001 0.00001 2.05689 R29 2.60844 0.00001 0.00007 -0.00002 0.00005 2.60849 R30 2.62314 0.00002 -0.00004 0.00006 0.00002 2.62316 R31 2.04019 0.00000 0.00001 -0.00001 0.00000 2.04020 R32 2.58613 0.00002 0.00000 0.00003 0.00003 2.58616 R33 2.77125 0.00000 -0.00006 0.00005 -0.00001 2.77124 R34 2.61405 -0.00001 -0.00010 0.00004 -0.00006 2.61399 R35 2.03881 -0.00001 -0.00001 -0.00000 -0.00002 2.03879 R36 2.61186 -0.00003 0.00005 -0.00006 -0.00001 2.61185 R37 2.04015 -0.00001 -0.00001 -0.00000 -0.00001 2.04013 R38 2.03544 0.00001 0.00000 0.00001 0.00001 2.03545 R39 2.03390 -0.00000 -0.00001 -0.00000 -0.00002 2.03389 R40 2.64382 -0.00001 0.00004 -0.00003 0.00001 2.64383 R41 2.64322 -0.00003 -0.00009 0.00002 -0.00007 2.64315 R42 2.03532 0.00001 -0.00000 0.00001 0.00001 2.03532 R43 2.61001 -0.00000 0.00005 -0.00005 -0.00001 2.61000 R44 2.04209 0.00001 -0.00003 0.00004 0.00002 2.04211 R45 2.61160 0.00002 0.00006 -0.00001 0.00005 2.61164 R46 2.04015 0.00001 0.00001 -0.00000 0.00001 2.04016 R47 2.64373 -0.00002 -0.00006 0.00001 -0.00005 2.64368 R48 2.04132 0.00000 -0.00003 0.00003 0.00000 2.04132 R49 2.64142 -0.00002 -0.00000 -0.00003 -0.00003 2.64139 R50 2.04158 0.00000 -0.00004 0.00003 -0.00001 2.04157 R51 2.69607 0.00003 0.00001 0.00005 0.00006 2.69613 A1 1.56012 0.00001 -0.00001 0.00003 0.00003 1.56015 A2 1.86455 0.00002 0.00006 0.00001 0.00008 1.86462 A3 2.09296 0.00002 -0.00008 0.00009 0.00001 2.09297 A4 1.91278 -0.00001 0.00003 -0.00003 -0.00000 1.91277 A5 2.26866 -0.00001 0.00009 -0.00012 -0.00003 2.26863 A6 1.95354 0.00000 -0.00005 0.00002 -0.00003 1.95351 A7 1.79035 0.00001 -0.00000 0.00001 0.00001 1.79036 A8 1.79155 0.00004 -0.00006 0.00008 0.00002 1.79157 A9 1.87184 0.00002 -0.00000 0.00013 0.00012 1.87196 A10 1.89705 0.00001 -0.00011 0.00011 -0.00000 1.89705 A11 1.92964 -0.00002 -0.00017 0.00011 -0.00006 1.92958 A12 1.92162 -0.00003 0.00003 -0.00017 -0.00015 1.92148 A13 1.91191 0.00001 0.00002 -0.00005 -0.00002 1.91188 A14 1.93086 0.00002 0.00023 -0.00012 0.00011 1.93097 A15 1.93881 -0.00001 0.00013 -0.00008 0.00005 1.93886 A16 1.94795 -0.00001 0.00007 0.00004 0.00011 1.94806 A17 1.85395 0.00001 -0.00015 0.00009 -0.00006 1.85389 A18 1.92335 0.00002 0.00001 0.00014 0.00014 1.92350 A19 1.91308 -0.00000 0.00003 -0.00007 -0.00003 1.91305 A20 1.88447 -0.00001 -0.00011 -0.00012 -0.00023 1.88424 A21 1.92837 0.00003 -0.00001 0.00008 0.00007 1.92844 A22 1.90169 -0.00000 -0.00009 0.00012 0.00003 1.90172 A23 1.88107 -0.00001 0.00004 -0.00010 -0.00006 1.88101 A24 1.89117 -0.00002 -0.00021 0.00002 -0.00018 1.89099 A25 1.95420 -0.00001 0.00030 -0.00020 0.00010 1.95430 A26 1.90677 0.00001 -0.00004 0.00008 0.00004 1.90680 A27 2.13841 0.00001 0.00004 -0.00011 -0.00007 2.13834 A28 2.11103 -0.00002 -0.00000 0.00007 0.00006 2.11109 A29 2.03375 0.00001 -0.00004 0.00005 0.00001 2.03376 A30 1.91695 -0.00001 0.00005 -0.00009 -0.00004 1.91691 A31 1.93003 0.00001 0.00006 -0.00003 0.00003 1.93006 A32 1.92164 0.00001 -0.00001 0.00007 0.00005 1.92169 A33 1.90174 -0.00000 -0.00006 -0.00000 -0.00007 1.90168 A34 1.89797 0.00000 -0.00002 0.00005 0.00003 1.89800 A35 1.89498 -0.00000 -0.00002 0.00001 -0.00001 1.89497 A36 1.98676 0.00000 0.00002 0.00002 0.00004 1.98679 A37 2.11761 -0.00005 -0.00018 -0.00010 -0.00028 2.11733 A38 2.17880 0.00004 0.00016 0.00008 0.00024 2.17904 A39 2.07531 0.00001 -0.00003 -0.00002 -0.00005 2.07526 A40 2.04806 0.00000 -0.00006 0.00008 0.00002 2.04809 A41 2.15979 -0.00001 0.00008 -0.00006 0.00003 2.15981 A42 2.12926 -0.00000 -0.00003 -0.00000 -0.00003 2.12923 A43 2.05975 0.00000 0.00009 -0.00004 0.00006 2.05981 A44 2.09416 0.00000 -0.00007 0.00004 -0.00003 2.09413 A45 2.00002 0.00000 -0.00006 0.00002 -0.00004 1.99998 A46 2.07546 -0.00002 0.00006 -0.00004 0.00002 2.07548 A47 2.20770 0.00002 -0.00000 0.00002 0.00002 2.20772 A48 2.04404 -0.00000 -0.00008 0.00002 -0.00006 2.04398 A49 2.11354 -0.00000 -0.00001 -0.00002 -0.00003 2.11351 A50 2.12560 0.00001 0.00010 -0.00001 0.00009 2.12569 A51 2.06692 0.00000 0.00002 -0.00002 0.00001 2.06692 A52 2.12235 0.00000 -0.00004 0.00004 0.00000 2.12235 A53 2.09392 -0.00000 0.00002 -0.00003 -0.00001 2.09392 A54 1.92605 -0.00001 0.00002 -0.00002 -0.00000 1.92605 A55 2.14113 0.00003 -0.00009 0.00016 0.00007 2.14120 A56 2.21598 -0.00001 0.00008 -0.00014 -0.00006 2.21592 A57 1.92431 -0.00002 0.00009 -0.00009 0.00000 1.92432 A58 2.10750 0.00001 -0.00017 0.00012 -0.00005 2.10745 A59 2.25137 0.00000 0.00007 -0.00003 0.00004 2.25141 A60 2.06733 -0.00000 0.00003 -0.00002 0.00001 2.06734 A61 2.08324 -0.00001 -0.00007 0.00001 -0.00006 2.08318 A62 2.13262 0.00001 0.00004 0.00001 0.00005 2.13267 A63 2.12412 0.00002 0.00004 -0.00001 0.00002 2.12414 A64 2.08423 -0.00001 0.00007 -0.00000 0.00007 2.08430 A65 2.07484 -0.00001 -0.00010 0.00001 -0.00009 2.07474 A66 2.00384 -0.00003 0.00002 -0.00004 -0.00002 2.00381 A67 2.12311 0.00002 0.00005 0.00001 0.00005 2.12317 A68 2.15622 0.00001 -0.00007 0.00003 -0.00003 2.15619 A69 2.10850 0.00000 0.00005 -0.00001 0.00004 2.10854 A70 2.09954 -0.00000 0.00007 -0.00001 0.00006 2.09960 A71 2.07514 -0.00000 -0.00012 0.00002 -0.00010 2.07504 A72 2.10890 -0.00000 0.00010 -0.00005 0.00005 2.10895 A73 2.07351 -0.00001 0.00004 -0.00002 0.00002 2.07353 A74 2.10077 0.00001 -0.00014 0.00007 -0.00007 2.10070 A75 2.09040 0.00001 0.00001 0.00004 0.00005 2.09045 A76 2.09990 -0.00000 -0.00004 0.00001 -0.00003 2.09986 A77 2.09289 -0.00001 0.00004 -0.00006 -0.00002 2.09287 A78 2.08994 0.00001 -0.00003 0.00007 0.00003 2.08997 A79 2.10082 -0.00000 -0.00001 -0.00002 -0.00003 2.10079 A80 2.09243 -0.00001 0.00004 -0.00005 -0.00001 2.09242 A81 2.09380 -0.00002 -0.00002 -0.00007 -0.00008 2.09371 A82 2.09405 0.00002 0.00001 0.00005 0.00006 2.09411 A83 2.09534 0.00000 0.00001 0.00002 0.00002 2.09536 A84 3.14199 -0.00002 -0.00072 0.00060 -0.00012 3.14187 A85 3.14175 0.00002 -0.00005 0.00067 0.00062 3.14237 D1 0.00585 -0.00001 -0.00015 -0.00011 -0.00026 0.00558 D2 -3.13039 -0.00000 -0.00005 0.00004 -0.00001 -3.13041 D3 -0.00528 0.00001 0.00016 0.00015 0.00031 -0.00497 D4 3.13719 0.00000 0.00056 -0.00013 0.00043 3.13762 D5 -2.88937 0.00001 0.00020 0.00014 0.00034 -2.88903 D6 -0.81227 -0.00001 0.00016 0.00007 0.00023 -0.81204 D7 1.31027 0.00000 0.00027 0.00006 0.00033 1.31060 D8 3.02783 -0.00001 0.00010 -0.00029 -0.00019 3.02763 D9 0.01449 -0.00001 -0.00018 0.00016 -0.00002 0.01446 D10 -1.01139 0.00000 -0.00040 0.00008 -0.00032 -1.01171 D11 1.06442 -0.00000 -0.00072 0.00023 -0.00049 1.06393 D12 3.13157 0.00000 -0.00079 0.00033 -0.00046 3.13111 D13 1.97229 -0.00000 -0.00006 -0.00046 -0.00053 1.97176 D14 -2.23509 -0.00001 -0.00038 -0.00031 -0.00069 -2.23578 D15 -0.16794 -0.00001 -0.00045 -0.00021 -0.00066 -0.16860 D16 -0.02088 0.00001 0.00023 -0.00015 0.00007 -0.02080 D17 3.12689 0.00000 0.00002 -0.00002 0.00000 3.12689 D18 -3.01728 0.00001 -0.00007 0.00033 0.00026 -3.01702 D19 0.13048 0.00001 -0.00028 0.00047 0.00019 0.13067 D20 -0.00463 0.00000 0.00009 0.00005 0.00013 -0.00450 D21 3.13139 -0.00000 -0.00002 -0.00011 -0.00013 3.13126 D22 0.00041 0.00000 0.00004 0.00007 0.00012 0.00053 D23 -3.13868 0.00000 -0.00034 0.00008 -0.00027 -3.13895 D24 -0.00383 0.00000 0.00009 -0.00012 -0.00003 -0.00387 D25 3.13250 0.00000 0.00007 -0.00006 0.00001 3.13251 D26 0.01711 -0.00001 -0.00016 0.00008 -0.00009 0.01702 D27 -3.13099 -0.00000 0.00006 -0.00007 -0.00001 -3.13100 D28 -0.00814 0.00000 0.00005 0.00003 0.00008 -0.00806 D29 3.13883 0.00000 0.00006 -0.00003 0.00003 3.13886 D30 -0.92570 0.00000 0.00058 0.00004 0.00062 -0.92507 D31 1.22841 0.00002 0.00074 0.00019 0.00093 1.22934 D32 -3.00496 0.00000 0.00056 0.00012 0.00067 -3.00429 D33 -2.98690 0.00000 0.00071 -0.00007 0.00064 -2.98626 D34 -0.83279 0.00002 0.00086 0.00008 0.00094 -0.83185 D35 1.21702 0.00000 0.00068 0.00000 0.00069 1.21771 D36 1.16920 -0.00001 0.00039 0.00022 0.00061 1.16981 D37 -2.95988 0.00001 0.00055 0.00036 0.00091 -2.95897 D38 -0.91007 -0.00001 0.00036 0.00029 0.00066 -0.90941 D39 1.28852 -0.00001 -0.00012 0.00009 -0.00003 1.28849 D40 -0.79366 -0.00001 0.00013 -0.00012 0.00000 -0.79366 D41 -2.89778 -0.00001 0.00013 -0.00011 0.00001 -2.89776 D42 -2.94907 -0.00000 -0.00018 0.00021 0.00003 -2.94904 D43 1.25193 -0.00000 0.00007 -0.00000 0.00007 1.25200 D44 -0.85218 0.00000 0.00007 0.00001 0.00008 -0.85211 D45 -0.83327 0.00001 0.00002 -0.00004 -0.00002 -0.83329 D46 -2.91546 0.00000 0.00027 -0.00025 0.00001 -2.91544 D47 1.26361 0.00001 0.00027 -0.00024 0.00002 1.26364 D48 -3.03962 0.00000 0.00007 -0.00004 0.00002 -3.03959 D49 0.10195 0.00000 0.00012 -0.00009 0.00003 0.10198 D50 1.18438 -0.00001 0.00016 -0.00023 -0.00008 1.18431 D51 -1.95723 -0.00001 0.00021 -0.00028 -0.00007 -1.95730 D52 -0.93715 0.00001 -0.00004 0.00009 0.00005 -0.93710 D53 2.20441 0.00001 0.00002 0.00004 0.00006 2.20447 D54 1.12601 -0.00000 0.00001 0.00018 0.00019 1.12620 D55 -0.97351 0.00000 0.00002 0.00027 0.00028 -0.97322 D56 -3.06764 -0.00000 0.00001 0.00023 0.00024 -3.06739 D57 -1.04213 -0.00001 -0.00018 0.00010 -0.00008 -1.04221 D58 3.14155 -0.00000 -0.00017 0.00018 0.00001 3.14155 D59 1.04742 -0.00000 -0.00018 0.00015 -0.00004 1.04738 D60 -3.11372 0.00000 -0.00007 0.00020 0.00013 -3.11359 D61 1.06995 0.00001 -0.00006 0.00028 0.00022 1.07017 D62 -1.02418 0.00000 -0.00007 0.00025 0.00018 -1.02400 D63 1.84283 0.00000 0.00181 -0.00006 0.00175 1.84458 D64 -1.29280 0.00001 0.00192 0.00011 0.00203 -1.29077 D65 -2.27751 0.00000 0.00204 -0.00004 0.00199 -2.27551 D66 0.87005 0.00001 0.00215 0.00013 0.00227 0.87233 D67 -0.18849 0.00000 0.00201 -0.00011 0.00190 -0.18659 D68 2.95907 0.00001 0.00212 0.00006 0.00218 2.96125 D69 0.00582 -0.00000 0.00014 -0.00021 -0.00008 0.00574 D70 3.13894 -0.00000 0.00012 -0.00010 0.00002 3.13896 D71 -3.13575 -0.00000 0.00008 -0.00017 -0.00008 -3.13583 D72 -0.00263 0.00000 0.00007 -0.00006 0.00001 -0.00262 D73 -3.14073 0.00000 -0.00006 0.00007 0.00000 -3.14073 D74 0.00735 0.00000 -0.00001 0.00003 0.00002 0.00737 D75 0.00084 0.00000 -0.00001 0.00002 0.00001 0.00085 D76 -3.13427 0.00000 0.00004 -0.00002 0.00003 -3.13424 D77 3.13582 0.00000 -0.00007 0.00013 0.00006 3.13588 D78 -0.00293 0.00000 -0.00005 0.00011 0.00006 -0.00288 D79 0.00257 -0.00000 -0.00005 0.00002 -0.00003 0.00254 D80 -3.13618 -0.00000 -0.00003 -0.00000 -0.00004 -3.13621 D81 0.00085 0.00000 -0.00006 0.00005 -0.00001 0.00084 D82 -3.14059 -0.00000 0.00010 -0.00011 -0.00001 -3.14060 D83 3.13583 0.00000 -0.00011 0.00009 -0.00002 3.13581 D84 -0.00561 -0.00000 0.00004 -0.00007 -0.00003 -0.00564 D85 0.00398 -0.00001 -0.00016 -0.00016 -0.00032 0.00366 D86 -3.13858 0.00000 -0.00059 0.00015 -0.00044 -3.13903 D87 -3.14034 -0.00001 0.00026 -0.00016 0.00010 -3.14024 D88 0.00028 0.00000 -0.00017 0.00015 -0.00002 0.00026 D89 -3.06077 -0.00001 -0.00429 -0.00014 -0.00443 -3.06520 D90 0.08048 -0.00001 -0.00441 0.00002 -0.00440 0.07608 D91 0.08365 -0.00001 -0.00473 -0.00014 -0.00487 0.07879 D92 -3.05828 -0.00001 -0.00485 0.00002 -0.00483 -3.06311 D93 -3.14137 0.00000 -0.00000 0.00001 0.00001 -3.14136 D94 -0.00070 0.00000 -0.00002 0.00006 0.00004 -0.00067 D95 -0.00264 0.00000 -0.00002 0.00004 0.00001 -0.00263 D96 3.13802 0.00000 -0.00004 0.00008 0.00004 3.13806 D97 3.13973 -0.00000 0.00006 -0.00005 0.00001 3.13974 D98 -0.00093 -0.00000 0.00007 -0.00009 -0.00002 -0.00094 D99 -0.00201 0.00000 -0.00010 0.00011 0.00002 -0.00199 D100 3.14052 0.00000 -0.00008 0.00007 -0.00001 3.14050 D101 -3.13915 -0.00000 -0.00032 0.00010 -0.00022 -3.13938 D102 0.00848 -0.00000 -0.00059 0.00008 -0.00051 0.00797 D103 0.00278 -0.00000 -0.00021 -0.00005 -0.00026 0.00252 D104 -3.13277 -0.00000 -0.00047 -0.00007 -0.00054 -3.13331 D105 3.14009 -0.00000 0.00027 -0.00010 0.00017 3.14025 D106 0.00019 0.00000 0.00026 -0.00009 0.00017 0.00036 D107 -0.00184 0.00000 0.00016 0.00004 0.00020 -0.00164 D108 3.14145 0.00000 0.00015 0.00006 0.00021 -3.14153 D109 -0.00196 0.00000 0.00011 0.00004 0.00015 -0.00181 D110 -3.14030 -0.00000 -0.00003 -0.00000 -0.00003 -3.14033 D111 3.13367 0.00000 0.00037 0.00006 0.00043 3.13411 D112 -0.00467 0.00000 0.00023 0.00002 0.00025 -0.00442 D113 0.00010 -0.00000 -0.00001 -0.00003 -0.00004 0.00006 D114 -3.14083 0.00000 -0.00009 0.00004 -0.00005 -3.14089 D115 3.13996 -0.00000 0.00000 -0.00004 -0.00004 3.13992 D116 -0.00096 0.00000 -0.00008 0.00002 -0.00006 -0.00102 D117 0.00017 -0.00000 0.00004 -0.00003 0.00002 0.00019 D118 -3.13984 -0.00000 -0.00003 -0.00006 -0.00009 -3.13993 D119 3.13853 0.00000 0.00018 0.00002 0.00020 3.13872 D120 -0.00148 -0.00000 0.00011 -0.00002 0.00009 -0.00139 D121 0.00075 0.00000 -0.00009 0.00002 -0.00007 0.00068 D122 3.14076 0.00000 -0.00002 0.00005 0.00003 3.14079 D123 -3.14150 -0.00000 -0.00001 -0.00005 -0.00006 -3.14156 D124 -0.00149 0.00000 0.00006 -0.00001 0.00005 -0.00144 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.015390 0.000006 NO RMS Displacement 0.002792 0.000004 NO Predicted change in Energy=-2.146858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746456 -1.563009 2.601381 2 9 0 -3.558097 -0.953041 1.730190 3 9 0 -6.922288 -0.958736 -1.514048 4 8 0 -0.782050 0.322301 -1.209873 5 7 0 -2.190699 1.986103 0.814931 6 7 0 1.564905 -1.041747 0.234829 7 7 0 -1.982657 2.729152 -0.292991 8 7 0 -3.805840 3.455615 0.810571 9 7 0 8.665485 0.761418 -1.747213 10 6 0 -1.503708 -0.181593 -0.113083 11 6 0 -0.863128 -1.543037 0.273804 12 6 0 -1.380958 0.814434 1.059533 13 6 0 -2.968183 -0.394309 -0.487178 14 6 0 -0.774167 -2.471036 -0.934303 15 6 0 0.493186 -1.360848 0.888268 16 6 0 -3.929613 -0.772288 0.442762 17 6 0 -3.406174 -0.215124 -1.796533 18 6 0 2.658148 -0.932464 1.062907 19 6 0 -5.260423 -0.968623 0.133281 20 6 0 -4.732701 -0.401674 -2.160393 21 6 0 -3.286218 2.422487 1.449065 22 6 0 2.398832 -1.178587 2.383922 23 6 0 -5.636452 -0.775620 -1.183826 24 6 0 3.955335 -0.572962 0.481000 25 6 0 -2.976269 3.597423 -0.247684 26 6 0 5.121769 -0.533707 1.252526 27 6 0 4.034959 -0.260573 -0.880035 28 6 0 6.333539 -0.190083 0.685846 29 6 0 5.242025 0.083678 -1.458367 30 6 0 6.400016 0.121144 -0.676450 31 6 0 7.649783 0.474719 -1.266898 32 1 0 -1.516876 -1.984220 1.026809 33 1 0 -0.338653 1.116382 1.144896 34 1 0 -1.705182 0.377791 1.998962 35 1 0 -0.100872 -2.048025 -1.675435 36 1 0 -1.755653 -2.607600 -1.385159 37 1 0 -0.393447 -3.444595 -0.631025 38 1 0 -1.025367 1.258560 -1.300625 39 1 0 -2.677950 0.071845 -2.540124 40 1 0 -5.971985 -1.257439 0.891074 41 1 0 -5.065243 -0.261832 -3.177930 42 1 0 -3.653815 1.968865 2.354201 43 1 0 3.073571 -1.156397 3.222151 44 1 0 -3.098077 4.356730 -1.001769 45 1 0 5.088024 -0.778242 2.304590 46 1 0 3.134162 -0.291161 -1.474321 47 1 0 7.229405 -0.163467 1.288829 48 1 0 5.294740 0.324211 -2.510281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433984 0.000000 3 F 8.724193 4.673639 0.000000 4 O 4.518449 4.239918 6.279818 0.000000 5 N 4.941101 3.368388 6.040212 2.975292 0.000000 6 N 2.557761 5.337520 8.665906 3.075059 4.858905 7 N 5.852188 4.487072 6.284223 2.841666 1.350146 8 N 7.008352 4.510357 5.882397 4.800329 2.183613 9 N 9.328678 12.823714 15.684131 9.472986 11.221460 10 C 3.786801 2.865885 5.650457 1.406290 2.456028 11 C 2.829978 3.119617 6.344387 2.384818 3.809211 12 C 3.543363 2.883345 6.361902 2.398143 1.445102 13 C 4.970272 2.361546 4.124074 2.411431 2.822469 14 C 3.954475 4.141751 6.357874 2.806908 4.993243 15 C 1.743494 4.157887 7.805259 2.976812 4.290769 16 C 5.210615 1.352097 3.580499 3.719743 3.281928 17 C 6.196998 3.606296 3.604971 2.742084 3.625261 18 C 2.533585 6.251990 9.920995 4.309864 5.664878 19 C 6.521304 2.334154 2.339997 4.850400 4.314888 20 C 7.351487 4.101260 2.349973 4.127381 4.584300 21 C 5.785713 3.398108 5.782190 4.213264 1.338925 22 C 1.710384 5.996935 10.105730 5.028522 5.791440 23 C 7.462526 3.583647 1.340132 4.977081 4.847201 24 C 3.971538 7.626047 11.065791 5.109145 6.665887 25 C 6.971794 4.995721 6.159004 4.057934 2.083896 26 C 4.692785 8.703107 12.365028 6.453777 7.746814 27 C 4.962947 8.058988 10.997758 4.863343 6.832224 28 C 6.063802 9.975831 13.459098 7.381591 8.798584 29 C 6.277202 9.417209 12.209024 6.033918 8.002030 30 C 6.748576 10.300961 13.392218 7.204656 8.916426 31 C 8.171403 11.689208 14.644492 8.433403 10.171203 32 H 2.789152 2.392625 6.060203 3.295870 4.032666 33 H 3.236966 3.871679 7.397321 2.524303 2.072526 34 H 3.184360 2.297095 6.430066 3.339442 2.055316 35 H 4.386839 4.974904 6.909726 2.509820 5.181070 36 H 4.821226 3.961284 5.424895 3.092402 5.111924 37 H 3.910012 4.668853 7.041662 3.830873 5.900287 38 H 5.130913 4.526780 6.303621 0.971607 2.522478 39 H 6.390178 4.478909 4.486573 2.329535 3.893352 40 H 6.939451 2.573641 2.603251 5.817645 4.982418 41 H 8.298755 5.180627 2.588976 4.749758 5.409173 42 H 5.647798 2.989329 5.849540 4.864241 2.123761 43 H 2.442571 6.800465 11.062905 6.057657 6.586544 44 H 7.925052 5.989064 6.568196 4.656598 3.121475 45 H 4.421895 8.666943 12.604054 6.929676 7.927200 46 H 4.891838 7.449382 10.078662 3.972779 6.227418 47 H 6.760927 10.825360 14.448495 8.406122 9.673861 48 H 7.097716 9.898772 12.324537 6.214373 8.357674 6 7 8 9 10 6 N 0.000000 7 N 5.204178 0.000000 8 N 7.028702 2.251576 0.000000 9 N 7.589343 10.925643 13.012875 0.000000 10 C 3.205822 2.955368 4.402526 10.342734 0.000000 11 C 2.479547 4.452662 5.825307 10.009469 1.553561 12 C 3.578219 2.420230 3.594145 10.431282 1.543426 13 C 4.635662 3.281003 4.148221 11.758641 1.526395 14 C 2.980100 5.377145 6.881920 10.010824 2.539327 15 C 1.295142 4.924761 6.456468 8.845126 2.526050 16 C 5.505050 4.073335 4.245677 12.875742 2.557909 17 C 5.433357 3.599417 4.520072 12.111194 2.540571 18 C 1.375804 6.064896 7.816780 6.845006 4.389511 19 C 6.826475 4.959738 4.706211 14.158397 3.846169 20 C 6.768059 4.566400 4.956247 13.454921 3.829662 21 C 6.083476 2.197288 1.320998 12.482729 3.521204 22 C 2.309277 6.452420 7.902482 7.752473 4.739076 23 C 7.344587 5.140743 5.023158 14.395322 4.310328 24 C 2.448370 6.838331 8.750651 5.378755 5.505203 25 C 6.509760 1.320307 1.352110 12.075676 4.058018 26 C 3.734313 7.969175 9.788372 4.820135 6.773908 27 C 2.820340 6.744982 8.840042 4.820605 5.592074 28 C 4.865040 8.867873 10.775606 3.501871 7.877868 29 C 4.201750 7.781559 9.918765 3.501834 6.883682 30 C 5.055793 8.787374 10.839254 2.586278 7.929558 31 C 6.448301 9.940566 12.018025 1.159547 9.249240 32 H 3.318564 4.916778 5.905753 10.904779 2.132836 33 H 3.018158 2.715013 4.195852 9.463868 2.150489 34 H 3.977527 3.295291 3.911271 11.033210 2.194136 35 H 2.726998 5.317301 7.084989 9.205821 2.809353 36 H 4.012775 5.452090 6.766615 10.958169 2.750848 37 H 3.218467 6.383966 7.831701 10.049909 3.485416 38 H 3.789267 2.023456 4.124953 9.713866 1.926943 39 H 5.190594 3.548848 4.893792 11.392003 2.708063 40 H 7.568480 5.762783 5.187634 15.009726 4.704389 41 H 7.497603 5.174089 5.595860 13.842936 4.699389 42 H 6.386749 3.221558 2.148565 13.040118 3.915983 43 H 3.348629 7.281426 8.626279 7.722829 5.746783 44 H 7.239899 2.096554 2.144181 12.323285 4.891641 45 H 4.094596 8.309258 9.962854 5.620132 7.046423 46 H 2.438675 6.058024 8.211132 5.637192 4.834750 47 H 5.828280 9.784247 11.623387 3.483574 8.844939 48 H 4.828368 7.978761 10.181076 3.483582 7.226430 11 12 13 14 15 11 C 0.000000 12 C 2.538343 0.000000 13 C 2.515935 2.524413 0.000000 14 C 1.525982 3.890744 3.053920 0.000000 15 C 1.500115 2.876386 3.848003 2.482028 0.000000 16 C 3.166375 3.064920 1.389965 3.839127 4.483974 17 C 3.537899 3.649466 1.392247 3.572120 4.870918 18 C 3.659900 4.400686 5.860715 4.258737 2.213837 19 C 4.436880 4.368923 2.443188 4.850100 5.816172 20 C 4.711860 4.804272 2.431713 4.632014 6.125703 21 C 4.793535 2.523408 3.432859 5.994782 5.376989 22 C 3.902025 4.473583 6.137031 4.769587 2.429339 23 C 5.049578 5.066573 2.783950 5.155435 6.496808 24 C 4.919508 5.543969 6.993168 5.289042 3.573949 25 C 5.582261 3.463937 3.998918 6.492064 6.157268 26 C 6.147815 6.643808 8.276070 6.580086 4.715998 27 C 5.193006 5.852326 7.015428 5.293088 4.108730 28 C 7.334322 7.788592 9.377619 7.638528 5.959983 29 C 6.551298 7.123042 8.281256 6.557116 5.490431 30 C 7.511707 8.002365 9.384278 7.632482 6.287709 31 C 8.883397 9.331772 10.681965 8.930343 7.696164 32 H 1.090434 2.802143 2.631780 2.152805 2.109060 33 H 2.847171 1.088512 3.443876 4.169210 2.625735 34 H 2.715659 1.085497 2.893476 4.193644 3.014851 35 H 2.153039 4.160810 3.516846 1.086986 2.719869 36 H 2.163805 4.222230 2.678667 1.088685 3.432220 37 H 2.157601 4.687483 3.994272 1.088459 2.726971 38 H 3.217777 2.427765 2.677351 3.755953 3.736115 39 H 3.717474 3.897584 2.125117 3.559395 4.884934 40 H 5.153931 5.039699 3.415757 5.641111 6.465998 41 H 5.586924 5.717377 3.413994 5.322385 6.974090 42 H 4.944638 2.859153 3.758739 6.230518 5.516663 43 H 4.933543 5.329533 7.130407 5.814592 3.485284 44 H 6.436562 4.443572 4.780591 7.212732 7.011427 45 H 6.334447 6.777501 8.534861 6.908058 4.843340 46 H 4.538883 5.294248 6.182532 4.507606 3.701461 47 H 8.271794 8.668749 10.353661 8.621157 6.853526 48 H 7.011211 7.586095 8.537278 6.865038 6.119190 16 17 18 19 20 16 C 0.000000 17 C 2.366191 0.000000 18 C 6.618824 6.742920 0.000000 19 C 1.380355 2.780320 7.973034 0.000000 20 C 2.749313 1.388117 8.080597 2.420922 0.000000 21 C 3.410747 4.183932 6.836688 4.138648 4.805870 22 C 6.631922 7.218210 1.368539 7.985840 8.491946 23 C 2.357774 2.379854 8.594928 1.383264 1.382130 24 C 7.887560 7.714080 1.466477 9.230799 9.082306 25 C 4.525478 4.137543 7.347392 5.119695 4.768258 26 C 9.090663 9.062233 2.502877 10.451401 10.429575 27 C 8.089874 7.497499 2.474282 9.377221 8.861777 28 C 10.282526 10.051111 3.768528 11.633203 11.428365 29 C 9.405632 8.659965 3.750439 10.674366 10.011172 30 C 10.428427 9.875678 4.258759 11.739212 11.243345 31 C 11.771167 11.090112 5.685471 13.065877 12.445574 32 H 2.762461 3.830196 4.305615 3.980449 4.796273 33 H 4.117653 4.453605 3.631158 5.440077 5.704129 34 H 2.948311 4.201274 4.650980 4.234777 5.203237 35 H 4.557798 3.781430 4.044154 5.572928 4.939585 36 H 3.381681 2.935539 5.317964 4.156359 3.785487 37 H 4.560561 4.567758 4.300284 5.513806 5.516109 38 H 3.949480 2.843574 4.894400 4.995211 4.152097 39 H 3.343177 1.079625 6.516472 3.859901 2.142526 40 H 2.146541 3.859150 8.637958 1.078882 3.402883 41 H 3.828789 2.159386 8.836584 3.391425 1.079593 42 H 3.353146 4.696778 7.065835 4.017775 5.212007 43 H 7.544345 8.249866 2.210217 8.889985 9.512060 44 H 5.393047 4.650637 8.085332 5.858624 5.163024 45 H 9.207835 9.449218 2.733105 10.575500 10.794653 46 H 7.335094 6.548709 2.659960 8.573937 7.897496 47 H 11.207595 11.074189 4.640990 12.568984 12.451741 48 H 9.747382 8.746783 4.615033 10.957705 10.059767 21 22 23 24 25 21 C 0.000000 22 C 6.794224 0.000000 23 C 4.762731 8.800965 0.000000 24 C 7.896199 2.531916 9.737305 0.000000 25 C 2.086983 7.656848 5.203503 8.122205 0.000000 26 C 8.914704 3.018330 11.033298 1.399057 9.213853 27 C 8.137761 3.764714 9.689879 1.398693 8.027535 28 C 9.997387 4.398014 12.129271 2.417522 10.094018 29 C 9.308819 4.943708 10.915816 2.418241 9.019562 30 C 10.180231 5.202370 12.080487 2.792479 10.009149 31 C 11.435312 6.605634 13.345197 4.219209 11.122187 32 H 4.767382 4.221797 4.828926 5.677557 5.908375 33 H 3.238297 3.780991 6.088456 4.661864 3.879672 34 H 2.642507 4.406068 5.188004 5.937137 4.126634 35 H 6.316202 4.845907 5.701170 4.824815 6.494418 36 H 5.973042 5.788591 4.296194 6.343319 6.425423 37 H 6.864223 4.692709 5.909155 5.328676 7.510522 38 H 3.745260 5.589339 5.041194 5.597862 3.222574 39 H 4.670026 7.182166 3.363105 7.317338 4.215920 40 H 4.589832 8.503257 2.156373 9.959335 5.817282 41 H 5.637338 9.353451 2.136985 9.739374 5.276741 42 H 1.077113 6.822160 4.897008 8.238260 3.143418 43 H 7.509938 1.076288 9.768425 2.937995 8.440327 44 H 3.127824 8.504037 5.728658 8.732187 1.077047 45 H 9.005805 2.719987 11.277564 2.156526 9.523306 46 H 7.558527 4.026695 8.788785 2.139397 7.345956 47 H 10.830104 5.056099 13.115602 3.397029 10.984577 48 H 9.680497 5.881999 11.066168 3.398042 9.178390 26 27 28 29 30 26 C 0.000000 27 C 2.409061 0.000000 28 C 1.381155 2.782161 0.000000 29 C 2.782906 1.382022 2.421569 0.000000 30 C 2.404931 2.404298 1.398975 1.397763 0.000000 31 C 3.708810 3.709079 2.446971 2.446808 1.426731 32 H 6.799011 6.117997 8.060037 7.492333 8.367247 33 H 5.705312 5.012468 6.814376 6.243991 7.051061 34 H 6.927861 6.453321 8.165034 7.765520 8.539199 35 H 6.175929 4.575232 7.101355 5.756547 6.925663 36 H 7.652277 6.268562 8.693013 7.497722 8.629209 37 H 6.514495 5.459925 7.588039 6.700131 7.672529 38 H 6.893336 5.300147 7.758745 6.378513 7.537879 39 H 8.694050 6.923117 9.575094 7.993519 9.267425 40 H 11.123211 10.211244 12.353432 11.535705 12.546873 41 H 11.112069 9.385840 12.036035 10.455432 11.741219 42 H 9.191705 8.634114 10.353343 9.860303 10.662009 43 H 2.909000 4.307517 4.241933 5.305396 5.281708 44 H 9.826703 8.497912 10.605514 9.382151 10.404796 45 H 1.080636 3.393930 2.125458 3.863479 3.378878 46 H 3.383062 1.079605 3.861678 2.140992 3.387093 47 H 2.140216 3.862367 1.080219 3.399683 2.152025 48 H 3.863245 2.141664 3.399828 1.080351 2.150769 31 32 33 34 35 31 C 0.000000 32 H 9.763970 0.000000 33 H 8.369205 3.319019 0.000000 34 H 9.909117 2.561179 1.772666 0.000000 35 H 8.161115 3.051436 4.245501 4.686105 0.000000 36 H 9.898328 2.502640 4.719863 4.513024 1.770786 37 H 8.969889 2.478549 4.894836 4.821631 1.768275 38 H 8.710555 4.021710 2.544084 3.482123 3.453792 39 H 10.413715 4.277675 4.488067 4.652224 3.447153 40 H 13.899992 4.516041 6.118324 4.701809 6.456157 41 H 12.878914 5.765185 6.551866 6.204783 5.485705 42 H 11.963117 4.685655 3.630351 2.540646 6.707964 43 H 6.614667 5.155291 4.596063 5.165889 5.904104 44 H 11.430520 6.842731 4.766807 5.174601 7.103376 45 H 4.570344 6.834604 5.863729 6.897642 6.661651 46 H 4.584804 5.545652 4.571861 5.994200 3.686796 47 H 2.667534 8.937630 7.676863 8.979092 8.128430 48 H 2.667373 8.014860 6.761876 8.326767 5.952907 36 37 38 39 40 36 H 0.000000 37 H 1.767734 0.000000 38 H 3.935436 4.792427 0.000000 39 H 3.060065 4.607490 2.382369 0.000000 40 H 4.978115 6.182275 5.966811 4.938703 0.000000 41 H 4.435092 6.200192 4.707065 2.493452 4.286048 42 H 6.207243 6.989072 4.557525 5.339047 4.233638 43 H 6.830425 5.665954 6.564208 8.233614 9.341639 44 H 7.102886 8.265177 3.739532 4.572011 6.584915 45 H 7.987285 6.765634 7.383745 9.192620 11.160263 46 H 5.411481 4.806175 4.442238 5.920164 9.457838 47 H 9.687892 8.518187 8.767479 10.624120 13.252610 48 H 7.718125 7.077498 6.502309 7.976738 11.874760 41 42 43 44 45 41 H 0.000000 42 H 6.129650 0.000000 43 H 10.392381 7.468489 0.000000 44 H 5.471429 4.156114 9.291142 0.000000 45 H 11.550478 9.163450 2.245650 10.213335 0.000000 46 H 8.374567 8.114304 4.775893 7.788902 4.281938 47 H 13.081283 11.141200 4.689840 11.503734 2.448516 48 H 10.398002 10.317205 6.323494 9.432719 4.943796 46 47 48 46 H 0.000000 47 H 4.941894 0.000000 48 H 2.473862 4.291153 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899682 0.0620453 0.0603317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4601618263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4203459147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000061 -0.000088 0.000165 Rot= 1.000000 -0.000146 -0.000003 0.000004 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 807 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866580 A.U. after 8 cycles NFock= 8 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 -0.000026146 -0.000009681 -0.000047463 2 9 -0.000011823 -0.000002282 -0.000005321 3 9 -0.000001586 -0.000000403 0.000003139 4 8 -0.000012855 0.000014129 -0.000015809 5 7 0.000027487 0.000010595 0.000027144 6 7 0.000034444 0.000001173 0.000014793 7 7 0.000005571 0.000012181 -0.000010582 8 7 0.000025793 -0.000020140 -0.000009145 9 7 -0.000020158 0.000012530 0.000017194 10 6 0.000007250 -0.000038116 0.000012325 11 6 -0.000007691 0.000034065 0.000004577 12 6 -0.000015928 0.000004687 0.000009397 13 6 -0.000006030 0.000013304 -0.000053041 14 6 0.000005969 -0.000019583 -0.000011910 15 6 0.000007263 0.000008511 0.000032030 16 6 -0.000016997 -0.000013609 0.000034542 17 6 0.000025607 0.000004497 0.000032825 18 6 -0.000040220 -0.000001853 -0.000021720 19 6 0.000013427 0.000000404 0.000007201 20 6 -0.000026628 -0.000010072 0.000005737 21 6 -0.000002747 -0.000029359 0.000007026 22 6 0.000020687 -0.000005233 0.000026018 23 6 0.000012523 0.000008719 -0.000028873 24 6 0.000017249 0.000000332 -0.000003369 25 6 -0.000028182 0.000009268 0.000005878 26 6 0.000009051 0.000004279 -0.000012489 27 6 -0.000004774 0.000002721 -0.000014007 28 6 -0.000026777 -0.000003621 0.000004749 29 6 0.000004170 -0.000000016 0.000025052 30 6 0.000003752 0.000016123 0.000000545 31 6 0.000023773 -0.000014229 -0.000030869 32 1 0.000006592 -0.000011867 0.000004421 33 1 0.000000783 -0.000001755 -0.000003210 34 1 -0.000002743 -0.000008470 -0.000005724 35 1 -0.000000740 0.000006391 -0.000001057 36 1 0.000001474 0.000002317 -0.000002872 37 1 -0.000001208 0.000000354 -0.000007393 38 1 -0.000000894 0.000000352 0.000001505 39 1 0.000004695 0.000003518 0.000001524 40 1 -0.000000260 -0.000003078 -0.000001846 41 1 -0.000002482 0.000004085 0.000001897 42 1 -0.000006534 0.000008217 0.000010127 43 1 0.000003263 0.000001020 -0.000007269 44 1 0.000001332 0.000002604 0.000002904 45 1 -0.000000489 -0.000002405 0.000004322 46 1 -0.000004781 0.000000081 0.000002989 47 1 0.000005470 0.000002233 -0.000001515 48 1 0.000001048 0.000007084 -0.000004378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053041 RMS 0.000015123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036099 RMS 0.000008313 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= -2.49D-07 DEPred=-2.15D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00088 0.00272 0.00429 0.00588 0.00736 Eigenvalues --- 0.00974 0.01088 0.01333 0.01589 0.01723 Eigenvalues --- 0.01776 0.01791 0.01857 0.01993 0.02107 Eigenvalues --- 0.02118 0.02176 0.02186 0.02195 0.02218 Eigenvalues --- 0.02226 0.02235 0.02238 0.02255 0.02260 Eigenvalues --- 0.02285 0.02287 0.02305 0.02315 0.02324 Eigenvalues --- 0.02334 0.02426 0.02457 0.02535 0.02575 Eigenvalues --- 0.03127 0.03355 0.03979 0.04916 0.05052 Eigenvalues --- 0.05534 0.05675 0.05746 0.05904 0.06089 Eigenvalues --- 0.06772 0.07236 0.08068 0.09302 0.12851 Eigenvalues --- 0.15421 0.15943 0.15971 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16010 0.16032 0.16063 0.16545 0.16874 Eigenvalues --- 0.18235 0.18910 0.19802 0.22041 0.22434 Eigenvalues --- 0.22538 0.22803 0.23200 0.23738 0.24041 Eigenvalues --- 0.24404 0.24608 0.24689 0.24973 0.25030 Eigenvalues --- 0.25039 0.25199 0.25422 0.25664 0.27178 Eigenvalues --- 0.27705 0.28301 0.29185 0.29616 0.30852 Eigenvalues --- 0.31359 0.32612 0.33719 0.34510 0.34935 Eigenvalues --- 0.34972 0.35021 0.35173 0.35275 0.35856 Eigenvalues --- 0.35934 0.35935 0.35960 0.36022 0.36055 Eigenvalues --- 0.36147 0.36303 0.36343 0.36468 0.36500 Eigenvalues --- 0.37600 0.40894 0.41422 0.42152 0.42906 Eigenvalues --- 0.43489 0.45085 0.46057 0.46424 0.46903 Eigenvalues --- 0.47308 0.47960 0.48041 0.48078 0.48362 Eigenvalues --- 0.48820 0.49523 0.49963 0.51630 0.53196 Eigenvalues --- 0.53357 0.54520 0.55699 0.57299 0.61199 Eigenvalues --- 0.64660 0.65809 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.84506971D-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: 0.92250 0.61418 -0.43830 -0.36578 0.34185 RFO-DIIS coefs: -0.12711 0.04314 0.00952 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00127779 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29473 -0.00004 -0.00006 -0.00007 -0.00014 3.29459 R2 3.23216 0.00002 -0.00005 0.00007 0.00002 3.23218 R3 2.55509 -0.00001 -0.00000 -0.00001 -0.00001 2.55508 R4 2.53248 0.00000 0.00005 -0.00003 0.00002 2.53250 R5 2.65750 0.00001 0.00001 0.00002 0.00004 2.65754 R6 1.83607 -0.00000 -0.00000 0.00001 0.00001 1.83608 R7 2.55141 0.00003 0.00001 0.00004 0.00005 2.55145 R8 2.73085 -0.00001 0.00005 -0.00005 0.00000 2.73085 R9 2.53020 -0.00001 -0.00003 0.00002 -0.00002 2.53018 R10 2.44746 0.00000 0.00003 -0.00002 0.00001 2.44747 R11 2.59989 -0.00003 0.00003 -0.00007 -0.00005 2.59985 R12 2.49502 0.00000 -0.00001 0.00002 0.00001 2.49503 R13 2.49632 -0.00000 0.00002 -0.00002 0.00000 2.49633 R14 2.55512 -0.00001 0.00001 -0.00004 -0.00003 2.55508 R15 2.19123 -0.00002 -0.00000 -0.00002 -0.00002 2.19121 R16 2.93581 -0.00001 -0.00006 -0.00001 -0.00007 2.93573 R17 2.91665 0.00000 0.00003 -0.00002 0.00001 2.91666 R18 2.88447 0.00001 -0.00004 0.00002 -0.00002 2.88445 R19 2.88369 0.00002 -0.00004 0.00006 0.00002 2.88371 R20 2.83481 0.00000 -0.00001 0.00001 -0.00000 2.83481 R21 2.06062 0.00001 -0.00001 0.00004 0.00002 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00001 0.00001 0.00001 2.05131 R24 2.62665 0.00003 0.00001 0.00002 0.00004 2.62669 R25 2.63097 -0.00003 -0.00001 -0.00004 -0.00006 2.63091 R26 2.05411 -0.00000 0.00000 -0.00000 -0.00000 2.05411 R27 2.05732 -0.00000 0.00002 -0.00001 0.00001 2.05733 R28 2.05689 -0.00000 0.00001 -0.00001 0.00000 2.05689 R29 2.60849 -0.00001 0.00003 -0.00003 0.00000 2.60850 R30 2.62316 0.00002 -0.00000 0.00003 0.00003 2.62319 R31 2.04020 0.00000 0.00001 -0.00000 0.00000 2.04020 R32 2.58616 0.00001 0.00001 0.00002 0.00003 2.58620 R33 2.77124 0.00001 -0.00002 0.00003 0.00001 2.77125 R34 2.61399 0.00001 -0.00005 0.00004 -0.00000 2.61399 R35 2.03879 -0.00000 -0.00001 0.00000 -0.00001 2.03879 R36 2.61185 -0.00002 0.00000 -0.00003 -0.00003 2.61182 R37 2.04013 -0.00000 -0.00001 0.00000 -0.00001 2.04013 R38 2.03545 0.00000 0.00001 0.00000 0.00001 2.03546 R39 2.03389 -0.00000 -0.00001 -0.00001 -0.00001 2.03388 R40 2.64383 -0.00000 0.00001 -0.00001 -0.00000 2.64383 R41 2.64315 -0.00000 -0.00004 0.00001 -0.00003 2.64312 R42 2.03532 0.00000 0.00000 0.00001 0.00001 2.03533 R43 2.61000 -0.00001 0.00001 -0.00003 -0.00001 2.60999 R44 2.04211 0.00001 0.00000 0.00001 0.00001 2.04212 R45 2.61164 -0.00000 0.00003 -0.00002 0.00001 2.61166 R46 2.04016 0.00000 0.00001 0.00000 0.00001 2.04017 R47 2.64368 0.00000 -0.00003 0.00002 -0.00001 2.64367 R48 2.04132 0.00000 -0.00001 0.00001 0.00001 2.04132 R49 2.64139 -0.00001 -0.00001 -0.00001 -0.00002 2.64137 R50 2.04157 0.00000 -0.00001 0.00002 0.00001 2.04157 R51 2.69613 0.00001 0.00002 0.00001 0.00003 2.69616 A1 1.56015 0.00001 0.00002 0.00000 0.00002 1.56017 A2 1.86462 0.00000 0.00002 0.00002 0.00004 1.86466 A3 2.09297 0.00001 -0.00002 0.00005 0.00002 2.09300 A4 1.91277 0.00000 0.00002 -0.00003 -0.00001 1.91276 A5 2.26863 -0.00001 0.00000 -0.00006 -0.00006 2.26857 A6 1.95351 0.00000 -0.00001 -0.00000 -0.00002 1.95350 A7 1.79036 -0.00000 -0.00001 0.00003 0.00001 1.79037 A8 1.79157 0.00002 -0.00001 0.00006 0.00004 1.79161 A9 1.87196 0.00001 -0.00001 0.00007 0.00006 1.87202 A10 1.89705 0.00000 -0.00007 0.00003 -0.00003 1.89702 A11 1.92958 -0.00002 -0.00011 0.00004 -0.00007 1.92951 A12 1.92148 -0.00001 0.00000 -0.00005 -0.00005 1.92143 A13 1.91188 0.00002 0.00004 0.00004 0.00008 1.91197 A14 1.93097 0.00001 0.00014 -0.00012 0.00002 1.93099 A15 1.93886 -0.00000 0.00003 -0.00001 0.00002 1.93888 A16 1.94806 -0.00000 0.00005 -0.00002 0.00003 1.94809 A17 1.85389 0.00001 -0.00002 0.00006 0.00004 1.85393 A18 1.92350 0.00001 0.00004 0.00000 0.00004 1.92354 A19 1.91305 -0.00000 -0.00001 -0.00000 -0.00001 1.91304 A20 1.88424 -0.00001 -0.00009 -0.00003 -0.00013 1.88411 A21 1.92844 0.00000 0.00003 -0.00003 0.00000 1.92844 A22 1.90172 -0.00000 -0.00003 0.00005 0.00002 1.90174 A23 1.88101 0.00001 -0.00001 0.00001 0.00000 1.88101 A24 1.89099 -0.00000 -0.00010 0.00001 -0.00008 1.89091 A25 1.95430 -0.00001 0.00011 -0.00011 -0.00000 1.95430 A26 1.90680 0.00000 -0.00000 0.00007 0.00006 1.90687 A27 2.13834 0.00002 0.00004 -0.00004 0.00000 2.13834 A28 2.11109 -0.00003 -0.00003 0.00001 -0.00002 2.11107 A29 2.03376 0.00000 -0.00001 0.00003 0.00002 2.03378 A30 1.91691 -0.00001 0.00000 -0.00005 -0.00005 1.91686 A31 1.93006 -0.00000 0.00003 -0.00003 -0.00001 1.93006 A32 1.92169 0.00001 0.00001 0.00004 0.00005 1.92174 A33 1.90168 0.00000 -0.00003 0.00001 -0.00003 1.90165 A34 1.89800 0.00000 0.00000 0.00003 0.00003 1.89803 A35 1.89497 -0.00000 -0.00001 0.00001 -0.00000 1.89497 A36 1.98679 0.00000 0.00001 0.00003 0.00003 1.98682 A37 2.11733 -0.00002 -0.00010 -0.00003 -0.00013 2.11720 A38 2.17904 0.00002 0.00010 0.00000 0.00010 2.17915 A39 2.07526 0.00002 0.00001 -0.00000 0.00001 2.07527 A40 2.04809 -0.00001 -0.00003 0.00005 0.00001 2.04810 A41 2.15981 -0.00001 0.00002 -0.00004 -0.00002 2.15979 A42 2.12923 0.00000 -0.00001 0.00000 -0.00000 2.12922 A43 2.05981 -0.00001 0.00004 -0.00005 -0.00001 2.05980 A44 2.09413 0.00000 -0.00003 0.00004 0.00001 2.09414 A45 1.99998 0.00001 -0.00002 0.00003 0.00001 1.99999 A46 2.07548 -0.00001 0.00002 -0.00007 -0.00005 2.07543 A47 2.20772 0.00001 0.00000 0.00004 0.00004 2.20776 A48 2.04398 0.00001 -0.00003 0.00003 -0.00000 2.04397 A49 2.11351 -0.00000 -0.00001 0.00000 -0.00001 2.11350 A50 2.12569 -0.00000 0.00005 -0.00003 0.00001 2.12571 A51 2.06692 -0.00000 0.00000 -0.00001 -0.00001 2.06691 A52 2.12235 0.00000 -0.00001 0.00003 0.00002 2.12236 A53 2.09392 -0.00000 0.00001 -0.00002 -0.00001 2.09391 A54 1.92605 -0.00001 -0.00000 -0.00001 -0.00001 1.92604 A55 2.14120 0.00002 0.00001 0.00007 0.00008 2.14128 A56 2.21592 -0.00001 -0.00001 -0.00006 -0.00007 2.21585 A57 1.92432 -0.00002 0.00001 -0.00006 -0.00004 1.92428 A58 2.10745 0.00002 -0.00004 0.00008 0.00004 2.10749 A59 2.25141 0.00000 0.00003 -0.00002 0.00001 2.25142 A60 2.06734 -0.00001 0.00001 -0.00002 -0.00001 2.06733 A61 2.08318 0.00000 -0.00003 0.00003 -0.00000 2.08317 A62 2.13267 0.00000 0.00003 -0.00001 0.00002 2.13269 A63 2.12414 0.00001 0.00001 0.00003 0.00004 2.12419 A64 2.08430 -0.00001 0.00003 -0.00006 -0.00003 2.08427 A65 2.07474 0.00000 -0.00005 0.00003 -0.00002 2.07473 A66 2.00381 -0.00001 0.00001 -0.00004 -0.00003 2.00378 A67 2.12317 0.00000 0.00002 -0.00000 0.00002 2.12318 A68 2.15619 0.00001 -0.00003 0.00004 0.00001 2.15621 A69 2.10854 -0.00000 0.00002 -0.00001 0.00001 2.10855 A70 2.09960 -0.00000 0.00002 -0.00000 0.00002 2.09961 A71 2.07504 0.00000 -0.00004 0.00001 -0.00003 2.07501 A72 2.10895 -0.00001 0.00004 -0.00005 -0.00001 2.10894 A73 2.07353 -0.00000 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3.13251 -0.00000 -0.00001 0.00001 -0.00000 3.13251 D26 0.01702 -0.00000 0.00005 -0.00012 -0.00007 0.01695 D27 -3.13100 -0.00000 -0.00001 -0.00000 -0.00001 -3.13102 D28 -0.00806 -0.00000 -0.00004 0.00005 0.00001 -0.00805 D29 3.13886 0.00000 -0.00001 0.00007 0.00006 3.13892 D30 -0.92507 0.00000 0.00046 0.00004 0.00050 -0.92457 D31 1.22934 0.00001 0.00057 0.00003 0.00060 1.22993 D32 -3.00429 0.00000 0.00047 0.00001 0.00048 -3.00381 D33 -2.98626 0.00001 0.00054 -0.00001 0.00054 -2.98573 D34 -0.83185 0.00001 0.00065 -0.00002 0.00063 -0.83122 D35 1.21771 0.00000 0.00055 -0.00003 0.00051 1.21822 D36 1.16981 -0.00000 0.00034 0.00015 0.00049 1.17030 D37 -2.95897 0.00000 0.00045 0.00013 0.00059 -2.95838 D38 -0.90941 -0.00000 0.00035 0.00012 0.00047 -0.90894 D39 1.28849 -0.00001 -0.00007 -0.00015 -0.00022 1.28827 D40 -0.79366 -0.00001 0.00001 -0.00021 -0.00020 -0.79386 D41 -2.89776 -0.00001 0.00001 -0.00023 -0.00022 -2.89798 D42 -2.94904 -0.00001 -0.00012 -0.00008 -0.00020 -2.94924 D43 1.25200 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0.00001 0.00021 0.00022 1.07040 D62 -1.02400 0.00000 -0.00001 0.00020 0.00020 -1.02380 D63 1.84458 0.00000 0.00091 -0.00008 0.00083 1.84540 D64 -1.29077 -0.00000 0.00091 -0.00005 0.00085 -1.28992 D65 -2.27551 0.00000 0.00101 -0.00010 0.00091 -2.27460 D66 0.87233 0.00000 0.00101 -0.00008 0.00093 0.87326 D67 -0.18659 0.00000 0.00097 -0.00013 0.00084 -0.18575 D68 2.96125 -0.00000 0.00096 -0.00010 0.00087 2.96212 D69 0.00574 0.00000 -0.00001 -0.00006 -0.00007 0.00567 D70 3.13896 -0.00000 0.00001 -0.00007 -0.00006 3.13890 D71 -3.13583 0.00000 0.00001 -0.00001 -0.00000 -3.13583 D72 -0.00262 0.00000 0.00002 -0.00001 0.00001 -0.00261 D73 -3.14073 0.00000 0.00002 0.00003 0.00004 -3.14068 D74 0.00737 0.00000 0.00003 0.00003 0.00006 0.00743 D75 0.00085 -0.00000 0.00000 -0.00003 -0.00002 0.00082 D76 -3.13424 -0.00000 0.00002 -0.00003 -0.00001 -3.13425 D77 3.13588 -0.00000 -0.00001 0.00002 0.00001 3.13588 D78 -0.00288 -0.00000 -0.00000 0.00002 0.00001 -0.00286 D79 0.00254 0.00000 -0.00003 0.00002 -0.00001 0.00253 D80 -3.13621 0.00000 -0.00002 0.00002 0.00000 -3.13621 D81 0.00084 0.00000 -0.00002 0.00005 0.00003 0.00087 D82 -3.14060 -0.00000 0.00001 -0.00004 -0.00002 -3.14063 D83 3.13581 0.00000 -0.00004 0.00005 0.00001 3.13582 D84 -0.00564 -0.00000 -0.00000 -0.00003 -0.00004 -0.00568 D85 0.00366 0.00000 0.00001 -0.00008 -0.00007 0.00360 D86 -3.13903 0.00000 -0.00014 0.00004 -0.00010 -3.13913 D87 -3.14024 0.00000 0.00013 -0.00005 0.00008 -3.14016 D88 0.00026 0.00000 -0.00003 0.00007 0.00004 0.00030 D89 -3.06520 -0.00000 -0.00148 -0.00000 -0.00148 -3.06668 D90 0.07608 -0.00000 -0.00147 -0.00002 -0.00149 0.07460 D91 0.07879 -0.00000 -0.00160 -0.00003 -0.00163 0.07716 D92 -3.06311 -0.00000 -0.00159 -0.00005 -0.00163 -3.06475 D93 -3.14136 0.00000 0.00001 0.00000 0.00001 -3.14135 D94 -0.00067 -0.00000 0.00001 0.00000 0.00001 -0.00065 D95 -0.00263 0.00000 0.00000 0.00000 0.00001 -0.00263 D96 3.13806 -0.00000 0.00000 0.00001 0.00001 3.13807 D97 3.13974 -0.00000 0.00001 -0.00004 -0.00003 3.13972 D98 -0.00094 -0.00000 0.00001 -0.00004 -0.00003 -0.00097 D99 -0.00199 0.00000 -0.00002 0.00005 0.00003 -0.00197 D100 3.14050 0.00000 -0.00002 0.00004 0.00002 3.14053 D101 -3.13938 0.00000 -0.00009 0.00002 -0.00007 -3.13945 D102 0.00797 0.00000 -0.00018 0.00002 -0.00016 0.00781 D103 0.00252 -0.00000 -0.00010 0.00003 -0.00007 0.00245 D104 -3.13331 -0.00000 -0.00019 0.00003 -0.00016 -3.13347 D105 3.14025 -0.00000 0.00007 -0.00001 0.00006 3.14031 D106 0.00036 -0.00000 0.00007 -0.00004 0.00004 0.00040 D107 -0.00164 0.00000 0.00007 -0.00002 0.00005 -0.00159 D108 -3.14153 -0.00000 0.00008 -0.00005 0.00003 -3.14150 D109 -0.00181 -0.00000 0.00005 -0.00002 0.00003 -0.00178 D110 -3.14033 -0.00000 -0.00000 -0.00000 -0.00001 -3.14034 D111 3.13411 0.00000 0.00014 -0.00002 0.00012 3.13422 D112 -0.00442 0.00000 0.00008 -0.00000 0.00008 -0.00433 D113 0.00006 0.00000 -0.00000 0.00001 0.00000 0.00006 D114 -3.14089 -0.00000 -0.00002 -0.00000 -0.00002 -3.14091 D115 3.13992 0.00000 -0.00001 0.00004 0.00002 3.13995 D116 -0.00102 0.00000 -0.00003 0.00003 -0.00000 -0.00102 D117 0.00019 0.00000 0.00002 0.00001 0.00003 0.00021 D118 -3.13993 0.00000 -0.00002 0.00005 0.00003 -3.13990 D119 3.13872 0.00000 0.00007 -0.00001 0.00006 3.13878 D120 -0.00139 0.00000 0.00004 0.00003 0.00006 -0.00133 D121 0.00068 -0.00000 -0.00004 0.00000 -0.00004 0.00064 D122 3.14079 -0.00000 -0.00001 -0.00004 -0.00004 3.14075 D123 -3.14156 -0.00000 -0.00003 0.00001 -0.00002 -3.14157 D124 -0.00144 -0.00000 0.00001 -0.00003 -0.00002 -0.00146 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005322 0.000006 NO RMS Displacement 0.001278 0.000004 NO Predicted change in Energy=-7.529833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746161 -1.565369 2.600545 2 9 0 -3.557520 -0.952687 1.730612 3 9 0 -6.923157 -0.957369 -1.512134 4 8 0 -0.782428 0.321467 -1.210900 5 7 0 -2.189342 1.985982 0.814311 6 7 0 1.564715 -1.041853 0.234565 7 7 0 -1.981435 2.728809 -0.293816 8 7 0 -3.804289 3.455684 0.809950 9 7 0 8.665005 0.764174 -1.745767 10 6 0 -1.503670 -0.182147 -0.113681 11 6 0 -0.863287 -1.543671 0.273098 12 6 0 -1.380028 0.813983 1.058759 13 6 0 -2.968377 -0.394406 -0.487093 14 6 0 -0.774473 -2.471642 -0.935057 15 6 0 0.493016 -1.361746 0.887660 16 6 0 -3.929542 -0.771915 0.443340 17 6 0 -3.406864 -0.215177 -1.796244 18 6 0 2.657854 -0.933091 1.062809 19 6 0 -5.260565 -0.967758 0.134458 20 6 0 -4.733638 -0.401262 -2.159506 21 6 0 -3.284636 2.422671 1.448606 22 6 0 2.398506 -1.180486 2.383597 23 6 0 -5.637088 -0.774736 -1.182503 24 6 0 3.955010 -0.572923 0.481233 25 6 0 -2.974958 3.597186 -0.248512 26 6 0 5.121140 -0.532403 1.253152 27 6 0 4.034907 -0.261180 -0.879916 28 6 0 6.332868 -0.188251 0.686722 29 6 0 5.241956 0.083610 -1.457981 30 6 0 6.399654 0.122283 -0.675710 31 6 0 7.649396 0.476373 -1.265937 32 1 0 -1.517050 -1.984834 1.026120 33 1 0 -0.337539 1.115449 1.143597 34 1 0 -1.704086 0.377604 1.998376 35 1 0 -0.101047 -2.048704 -1.676111 36 1 0 -1.755968 -2.607914 -1.386001 37 1 0 -0.394021 -3.445329 -0.631851 38 1 0 -1.025358 1.257844 -1.301502 39 1 0 -2.678848 0.071433 -2.540181 40 1 0 -5.971900 -1.256213 0.892598 41 1 0 -5.066595 -0.261373 -3.176897 42 1 0 -3.652146 1.969372 2.353944 43 1 0 3.073198 -1.159001 3.221875 44 1 0 -3.096840 4.356361 -1.002725 45 1 0 5.087196 -0.776276 2.305371 46 1 0 3.134333 -0.292717 -1.474501 47 1 0 7.228500 -0.160651 1.290015 48 1 0 5.294879 0.323620 -2.510007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433264 0.000000 3 F 8.723659 4.673642 0.000000 4 O 4.519275 4.239940 6.279707 0.000000 5 N 4.941650 3.368575 6.040254 2.975146 0.000000 6 N 2.557726 5.336984 8.666145 3.075238 4.857657 7 N 5.852953 4.487289 6.284331 2.841470 1.350171 8 N 7.008837 4.510239 5.881704 4.799874 2.183597 9 N 9.328735 12.822751 15.684677 9.472913 11.218898 10 C 3.787092 2.865911 5.650440 1.406310 2.456033 11 C 2.829806 3.119695 6.344511 2.384854 3.809171 12 C 3.543882 2.883397 6.361875 2.398135 1.445104 13 C 4.970156 2.361564 4.124066 2.411377 2.822551 14 C 3.954003 4.142265 6.358644 2.806708 4.993251 15 C 1.743421 4.157492 7.805264 2.977233 4.290421 16 C 5.210115 1.352090 3.580502 3.719720 3.282059 17 C 6.196965 3.606290 3.604981 2.741948 3.625253 18 C 2.533570 6.251177 9.921022 4.310360 5.663748 19 C 6.520696 2.334158 2.339997 4.850340 4.314996 20 C 7.351287 4.101260 2.349966 4.127257 4.584317 21 C 5.786082 3.398093 5.781823 4.212964 1.338916 22 C 1.710394 5.996043 10.105439 5.029375 5.791160 23 C 7.462065 3.583644 1.340144 4.976966 4.847245 24 C 3.971542 7.625174 11.065976 5.109459 6.664233 25 C 6.972505 4.995764 6.158651 4.057550 2.083930 26 C 4.692859 8.701939 12.364970 6.453895 7.744546 27 C 4.962900 8.058411 10.998343 4.863717 6.830917 28 C 6.063865 9.974660 13.459149 7.381613 8.796114 29 C 6.277176 9.416571 12.209690 6.034138 8.000407 30 C 6.748629 10.300061 13.392630 7.204748 8.914280 31 C 8.171478 11.688306 14.644983 8.433427 10.168929 32 H 2.788707 2.392729 6.060067 3.295899 4.032892 33 H 3.237883 3.871698 7.397286 2.524280 2.072542 34 H 3.184565 2.297083 6.429972 3.339469 2.055326 35 H 4.386474 4.975361 6.910795 2.509664 5.180914 36 H 4.820798 3.962151 5.425869 3.091879 5.112051 37 H 3.909303 4.669285 7.042333 3.830785 5.900314 38 H 5.131743 4.526810 6.303615 0.971610 2.522243 39 H 6.390373 4.478901 4.486588 2.329359 3.893293 40 H 6.938660 2.573641 2.603254 5.817594 4.982540 41 H 8.298636 5.180623 2.588952 4.749624 5.409152 42 H 5.648036 2.989302 5.849093 4.864050 2.123804 43 H 2.442598 6.799474 11.062486 6.058641 6.586471 44 H 7.925849 5.989102 6.567795 4.656201 3.121517 45 H 4.422033 8.665597 12.603757 6.929768 7.924729 46 H 4.891729 7.449108 10.079498 3.973377 6.226769 47 H 6.761024 10.824032 14.448397 8.406068 9.671095 48 H 7.097666 9.898322 12.325465 6.214608 8.356321 6 7 8 9 10 6 N 0.000000 7 N 5.203101 0.000000 8 N 7.027454 2.251543 0.000000 9 N 7.589306 10.923125 13.009966 0.000000 10 C 3.205520 2.955397 4.402245 10.342204 0.000000 11 C 2.479618 4.452609 5.825054 10.009512 1.553523 12 C 3.577001 2.420270 3.594097 10.429312 1.543431 13 C 4.635612 3.281139 4.147802 11.758492 1.526386 14 C 2.980624 5.377047 6.881717 10.011569 2.539326 15 C 1.295147 4.924574 6.456044 8.845105 2.526043 16 C 5.504845 4.073522 4.245313 12.875340 2.557920 17 C 5.433615 3.599470 4.519448 12.111635 2.540522 18 C 1.375779 6.064070 7.815662 6.845048 4.389342 19 C 6.826416 4.959911 4.705727 14.158260 3.846169 20 C 6.768396 4.566482 4.955541 13.455596 3.829635 21 C 6.082189 2.197291 1.320999 12.479926 3.521030 22 C 2.309278 6.452520 7.902222 7.752571 4.739204 23 C 7.344753 5.140855 5.022497 14.395672 4.310300 24 C 2.448316 6.836923 8.748969 5.378793 5.504891 25 C 6.508662 1.320311 1.352092 12.072965 4.057860 26 C 3.734329 7.967131 9.785936 4.820125 6.773405 27 C 2.820172 6.743880 8.838763 4.820670 5.591887 28 C 4.865014 8.865570 10.772901 3.501854 7.877310 29 C 4.201604 7.780086 9.917104 3.501893 6.883403 30 C 5.055733 8.785355 10.836937 2.586284 7.929129 31 C 6.448244 9.938380 12.015511 1.159538 9.248782 32 H 3.318592 4.916941 5.905712 10.904799 2.132840 33 H 3.016432 2.715047 4.195995 9.461376 2.150434 34 H 3.976298 3.295335 3.911239 11.031142 2.194145 35 H 2.727489 5.317069 7.084687 9.206564 2.809373 36 H 4.013193 5.452001 6.766465 10.958882 2.750781 37 H 3.219320 6.383896 7.831520 10.051203 3.485424 38 H 3.789009 2.023179 4.124462 9.713096 1.926987 39 H 5.190997 3.548828 4.893173 11.392717 2.707997 40 H 7.568324 5.762967 5.187229 15.009395 4.704391 41 H 7.498099 5.174123 5.595075 13.844014 4.699361 42 H 6.385521 3.221592 2.148532 13.037345 3.915885 43 H 3.348621 7.281790 8.626270 7.722977 5.746990 44 H 7.238901 2.096570 2.144176 12.320589 4.891487 45 H 4.094708 8.307041 9.960134 5.620092 7.045872 46 H 2.438403 6.057617 8.210585 5.637282 4.834783 47 H 5.828288 9.781636 11.620275 3.483507 8.844299 48 H 4.828179 7.977542 10.179725 3.483662 7.226234 11 12 13 14 15 11 C 0.000000 12 C 2.538271 0.000000 13 C 2.515969 2.524423 0.000000 14 C 1.525994 3.890673 3.054308 0.000000 15 C 1.500114 2.875999 3.847978 2.482075 0.000000 16 C 3.166466 3.064936 1.389985 3.839728 4.483787 17 C 3.537916 3.649421 1.392217 3.572500 4.871039 18 C 3.659903 4.399634 5.860618 4.259047 2.213808 19 C 4.436997 4.368924 2.443192 4.850830 5.816032 20 C 4.711928 4.804242 2.431698 4.632573 6.125819 21 C 4.793393 2.523368 3.432618 5.994753 5.376534 22 C 3.901975 4.473302 6.136955 4.769523 2.429315 23 C 5.049674 5.066541 2.783930 5.156136 6.496794 24 C 4.919519 5.542534 6.993055 5.289521 3.573910 25 C 5.582082 3.463954 3.998721 6.491853 6.157008 26 C 6.147889 6.641967 8.275734 6.580817 4.716028 27 C 5.192931 5.851151 7.015557 5.293328 4.108597 28 C 7.334364 7.786633 9.377286 7.639263 5.959978 29 C 6.551234 7.121664 8.281345 6.557452 5.490311 30 C 7.511721 8.000643 9.384164 7.633073 6.287673 31 C 8.883411 9.329989 10.681851 8.930949 7.696132 32 H 1.090446 2.802360 2.631659 2.152816 2.108975 33 H 2.846945 1.088514 3.443852 4.168805 2.625228 34 H 2.715663 1.085505 2.893439 4.193735 3.014346 35 H 2.153017 4.160563 3.517392 1.086986 2.719880 36 H 2.163816 4.222270 2.679103 1.088692 3.432258 37 H 2.157649 4.687443 3.994546 1.088460 2.727099 38 H 3.217782 2.427682 2.677408 3.755834 3.736328 39 H 3.717440 3.897523 2.125088 3.559536 4.885163 40 H 5.154060 5.039703 3.415760 5.641882 6.465779 41 H 5.586998 5.717337 3.413980 5.322917 6.974290 42 H 4.944606 2.859186 3.758521 6.230661 5.516222 43 H 4.933475 5.329443 7.130335 5.814438 3.485255 44 H 6.436370 4.443602 4.780393 7.212461 7.011232 45 H 6.334610 6.775541 8.534397 6.908965 4.843466 46 H 4.538717 5.293548 6.182910 4.507491 3.701241 47 H 8.271873 8.666611 10.353214 8.622018 6.853558 48 H 7.011096 7.584915 8.537514 6.865202 6.119027 16 17 18 19 20 16 C 0.000000 17 C 2.366196 0.000000 18 C 6.618422 6.743173 0.000000 19 C 1.380356 2.780323 7.972728 0.000000 20 C 2.749319 1.388134 8.080860 2.420917 0.000000 21 C 3.410548 4.183566 6.835434 4.138392 4.805483 22 C 6.631420 7.218393 1.368556 7.985314 8.492022 23 C 2.357771 2.379849 8.594914 1.383262 1.382114 24 C 7.887154 7.714407 1.466481 9.230546 9.082707 25 C 4.525365 4.137164 7.346533 5.119509 4.767854 26 C 9.089995 9.062355 2.502910 10.450875 10.429768 27 C 8.089766 7.498115 2.474252 9.377314 8.862525 28 C 10.281875 10.051279 3.768548 11.632726 11.428645 29 C 9.405494 8.660587 3.750420 10.674464 10.011978 30 C 10.428046 9.876095 4.258794 11.739048 11.243928 31 C 11.770797 11.090552 5.685520 13.065746 12.446214 32 H 2.762413 3.829989 4.305500 3.980378 4.796077 33 H 4.117643 4.453536 3.629796 5.440064 5.704085 34 H 2.948252 4.201188 4.649701 4.234706 5.203153 35 H 4.558469 3.782152 4.044479 5.573798 4.940509 36 H 3.382574 2.935805 5.318225 4.157416 3.786046 37 H 4.561041 4.568032 4.300832 5.514421 5.516552 38 H 3.949516 2.843612 4.894509 4.995224 4.152125 39 H 3.343182 1.079627 6.516977 3.859906 2.142548 40 H 2.146533 3.859150 8.637478 1.078879 3.402877 41 H 3.828793 2.159408 8.837048 3.391412 1.079589 42 H 3.352911 4.696433 7.064518 4.017445 5.211599 43 H 7.543770 8.250061 2.210229 8.889337 9.512103 44 H 5.392931 4.650241 8.084629 5.858424 5.162579 45 H 9.206994 9.449186 2.733176 10.574766 10.794653 46 H 7.335262 6.549563 2.659898 8.574307 7.898479 47 H 11.206802 11.074246 4.641023 12.568352 12.451900 48 H 9.747431 8.747576 4.615002 10.958022 10.060788 21 22 23 24 25 21 C 0.000000 22 C 6.793751 0.000000 23 C 4.762371 8.800708 0.000000 24 C 7.894420 2.531960 9.737407 0.000000 25 C 2.087006 7.656910 5.203170 8.120764 0.000000 26 C 8.912223 3.018385 11.033159 1.399056 9.211694 27 C 8.136386 3.764764 9.690345 1.398677 8.026448 28 C 9.994686 4.398081 12.129213 2.417520 10.091572 29 C 9.307106 4.943770 10.916329 2.418226 9.018077 30 C 10.177915 5.202474 12.080754 2.792509 10.007037 31 C 11.432842 6.605764 13.345519 4.219255 11.119871 32 H 4.767489 4.221528 4.828775 5.677485 5.908395 33 H 3.238400 3.780854 6.088412 4.659969 3.879815 34 H 2.642477 4.405372 5.187908 5.935536 4.126661 35 H 6.316034 4.845905 5.702139 4.825315 6.494111 36 H 5.973157 5.788529 4.297097 6.343739 6.425192 37 H 6.864210 4.692616 5.909741 5.329516 7.510340 38 H 3.744896 5.590014 5.041189 5.597672 3.222150 39 H 4.669659 7.182646 3.363104 7.317938 4.215490 40 H 4.589632 8.502501 2.156378 9.958898 5.817154 41 H 5.636908 9.353694 2.136962 9.740038 5.276254 42 H 1.077117 6.821501 4.896589 8.236452 3.143428 43 H 7.509654 1.076281 9.768075 2.938060 8.440681 44 H 3.127850 8.504274 5.728292 8.730897 1.077051 45 H 9.003048 2.720028 11.277212 2.156542 9.520915 46 H 7.557847 4.026722 8.789506 2.139375 7.345600 47 H 10.827037 5.056167 13.115403 3.397032 10.981756 48 H 9.679086 5.882063 11.066912 3.398023 9.177189 26 27 28 29 30 26 C 0.000000 27 C 2.409034 0.000000 28 C 1.381148 2.782139 0.000000 29 C 2.782860 1.382029 2.421518 0.000000 30 C 2.404936 2.404323 1.398968 1.397751 0.000000 31 C 3.708843 3.709114 2.447008 2.446817 1.426746 32 H 6.799019 6.117858 8.060032 7.492221 8.367219 33 H 5.703034 5.010789 6.811953 6.242088 7.048832 34 H 6.925834 6.452027 8.162919 7.764041 8.537360 35 H 6.176648 4.575510 7.102079 5.756911 6.926261 36 H 7.652939 6.268773 8.693688 7.498027 8.629753 37 H 6.515779 5.460380 7.589349 6.700756 7.673577 38 H 6.892799 5.300137 7.758074 6.378286 7.537368 39 H 8.694469 6.923989 9.575560 7.994400 9.268119 40 H 11.122474 10.211175 12.352742 11.535637 12.546521 41 H 11.112548 9.386877 12.036637 10.456572 11.742145 42 H 9.189187 8.632729 10.350626 9.858596 10.659701 43 H 2.909048 4.307628 4.242028 5.305530 5.281871 44 H 9.824672 8.496975 10.603165 9.380787 10.402776 45 H 1.080644 3.393920 2.125441 3.863441 3.378875 46 H 3.383038 1.079611 3.861661 2.141021 3.387125 47 H 2.140216 3.862349 1.080223 3.399633 2.152002 48 H 3.863202 2.141662 3.399781 1.080354 2.150747 31 32 33 34 35 31 C 0.000000 32 H 9.763954 0.000000 33 H 8.366924 3.319156 0.000000 34 H 9.907226 2.561518 1.772713 0.000000 35 H 8.161717 3.051425 4.244826 4.685996 0.000000 36 H 9.898894 2.502726 4.719559 4.513315 1.770774 37 H 8.970973 2.478530 4.894497 4.821741 1.768296 38 H 8.709956 4.021759 2.543990 3.482053 3.453686 39 H 10.414428 4.277442 4.487975 4.652139 3.447703 40 H 13.899670 4.516017 6.118317 4.701738 6.457029 41 H 12.879925 5.764975 6.551814 6.204692 5.486673 42 H 11.960662 4.685883 3.630529 2.540688 6.707949 43 H 6.614869 5.154970 4.596247 5.165321 5.904038 44 H 11.428262 6.842712 4.766964 5.174638 7.103033 45 H 4.570366 6.834702 5.861407 6.895447 6.662517 46 H 4.584844 5.545424 4.570697 5.993372 3.686708 47 H 2.667554 8.937669 7.674296 8.976780 8.129262 48 H 2.667357 8.014707 6.760174 8.325500 5.953094 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.935101 4.792375 0.000000 39 H 3.059860 4.607578 2.382420 0.000000 40 H 4.979276 6.182953 5.966811 4.938705 0.000000 41 H 4.435518 6.200628 4.707092 2.493492 4.286032 42 H 6.207595 6.989230 4.557255 5.338721 4.233343 43 H 6.830279 5.665696 6.565078 8.234154 9.340705 44 H 7.102532 8.264934 3.739132 4.571552 6.584771 45 H 7.988117 6.767189 7.383122 9.192900 11.159295 46 H 5.411377 4.806069 4.442657 5.921262 9.458063 47 H 9.688695 8.519712 8.766656 10.624491 13.251745 48 H 7.718272 7.077855 6.502204 7.977771 11.874928 41 42 43 44 45 41 H 0.000000 42 H 6.129200 0.000000 43 H 10.392605 7.467949 0.000000 44 H 5.470870 4.156117 9.291707 0.000000 45 H 11.550751 9.160624 2.245583 10.211068 0.000000 46 H 8.375819 8.113590 4.775996 7.788711 4.281932 47 H 13.081773 11.138106 4.689917 11.500987 2.448495 48 H 10.399380 10.315802 6.323647 9.431640 4.943761 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473885 4.291104 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899847 0.0620557 0.0603329 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5071285605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4673120173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000007 -0.000010 0.000098 Rot= 1.000000 -0.000061 -0.000001 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 4.10D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3635 236. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866586 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 -0.000009968 -0.000010147 -0.000021033 2 9 -0.000007160 -0.000002063 -0.000005656 3 9 0.000005451 0.000000273 0.000004867 4 8 -0.000001302 -0.000001203 -0.000005561 5 7 0.000032502 0.000016769 0.000019165 6 7 0.000014130 -0.000005357 0.000004635 7 7 0.000001930 -0.000004928 -0.000011184 8 7 0.000013346 -0.000004142 0.000007942 9 7 0.000000587 -0.000010185 -0.000002429 10 6 0.000006706 -0.000009237 -0.000000119 11 6 -0.000005690 0.000013603 0.000006241 12 6 -0.000009878 0.000010792 0.000008281 13 6 -0.000006697 0.000003953 -0.000023534 14 6 0.000002186 -0.000010517 -0.000013438 15 6 -0.000000186 0.000008106 0.000015317 16 6 -0.000017402 -0.000013692 0.000020370 17 6 0.000008812 0.000002158 0.000009621 18 6 -0.000024066 -0.000006339 -0.000007709 19 6 0.000022012 0.000001038 0.000013067 20 6 -0.000012609 -0.000003501 0.000003976 21 6 -0.000023112 -0.000024367 -0.000004724 22 6 0.000014508 0.000002911 0.000010336 23 6 -0.000004705 0.000004500 -0.000027200 24 6 0.000015775 -0.000001269 0.000006289 25 6 -0.000014656 0.000001800 0.000013003 26 6 0.000006114 0.000002737 -0.000000635 27 6 -0.000000335 0.000009866 -0.000025371 28 6 -0.000007999 -0.000005219 0.000010828 29 6 -0.000003539 -0.000000888 0.000007902 30 6 0.000005870 -0.000006548 -0.000013218 31 6 -0.000009196 0.000031718 0.000007196 32 1 0.000003079 -0.000006608 -0.000004233 33 1 -0.000001138 -0.000000814 0.000003273 34 1 0.000000845 -0.000005268 -0.000007393 35 1 0.000000946 0.000003618 -0.000002355 36 1 0.000002742 0.000002835 -0.000001175 37 1 -0.000001118 0.000002976 -0.000004983 38 1 -0.000004185 -0.000000153 0.000003597 39 1 0.000001630 0.000003703 0.000002661 40 1 -0.000002746 -0.000003431 -0.000001518 41 1 -0.000001267 0.000003574 -0.000000822 42 1 -0.000000375 0.000002598 0.000006084 43 1 0.000003868 -0.000001060 -0.000003933 44 1 0.000002415 -0.000000358 0.000004328 45 1 -0.000000604 -0.000000875 -0.000000193 46 1 0.000002794 0.000002781 0.000003308 47 1 0.000002087 0.000000442 -0.000000151 48 1 -0.000000404 0.000005419 -0.000003718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032502 RMS 0.000009748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026911 RMS 0.000004821 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= -6.10D-08 DEPred=-7.53D-08 R= 8.11D-01 Trust test= 8.11D-01 RLast= 4.43D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00071 0.00247 0.00431 0.00581 0.00719 Eigenvalues --- 0.00979 0.01089 0.01343 0.01570 0.01616 Eigenvalues --- 0.01767 0.01832 0.01858 0.02075 0.02111 Eigenvalues --- 0.02118 0.02180 0.02187 0.02200 0.02222 Eigenvalues --- 0.02226 0.02233 0.02240 0.02255 0.02260 Eigenvalues --- 0.02285 0.02293 0.02315 0.02320 0.02332 Eigenvalues --- 0.02419 0.02451 0.02533 0.02559 0.03066 Eigenvalues --- 0.03296 0.03937 0.03981 0.04970 0.05054 Eigenvalues --- 0.05555 0.05670 0.05745 0.05954 0.06230 Eigenvalues --- 0.06993 0.07436 0.08126 0.09255 0.12953 Eigenvalues --- 0.15438 0.15502 0.15972 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16013 0.16045 0.16074 0.16597 0.16858 Eigenvalues --- 0.18060 0.18932 0.19808 0.22023 0.22412 Eigenvalues --- 0.22556 0.22795 0.22927 0.23523 0.23955 Eigenvalues --- 0.24262 0.24614 0.24712 0.24977 0.24995 Eigenvalues --- 0.25045 0.25208 0.25678 0.25832 0.27145 Eigenvalues --- 0.27719 0.28354 0.29289 0.29551 0.30538 Eigenvalues --- 0.31470 0.32605 0.33465 0.34434 0.34937 Eigenvalues --- 0.34970 0.35037 0.35173 0.35270 0.35843 Eigenvalues --- 0.35931 0.35936 0.35949 0.36025 0.36056 Eigenvalues --- 0.36143 0.36301 0.36349 0.36479 0.36529 Eigenvalues --- 0.37912 0.40902 0.41525 0.42174 0.42908 Eigenvalues --- 0.43466 0.45115 0.45952 0.46198 0.47022 Eigenvalues --- 0.47217 0.47441 0.47992 0.48066 0.48333 Eigenvalues --- 0.48856 0.49366 0.50126 0.52336 0.52983 Eigenvalues --- 0.53510 0.54603 0.56130 0.57416 0.61158 Eigenvalues --- 0.64917 0.65805 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.85796930D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73597 0.39776 0.08956 -0.18286 -0.24007 RFO-DIIS coefs: 0.21604 -0.01639 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046490 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29459 -0.00001 -0.00007 -0.00001 -0.00007 3.29452 R2 3.23218 0.00001 -0.00003 0.00005 0.00002 3.23220 R3 2.55508 -0.00001 -0.00001 0.00000 -0.00001 2.55507 R4 2.53250 -0.00001 0.00005 -0.00004 0.00000 2.53251 R5 2.65754 -0.00000 0.00002 -0.00001 0.00001 2.65755 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55145 0.00001 0.00001 0.00001 0.00002 2.55148 R8 2.73085 -0.00001 0.00005 -0.00005 -0.00001 2.73084 R9 2.53018 0.00001 -0.00003 0.00003 -0.00000 2.53018 R10 2.44747 0.00000 0.00003 -0.00002 0.00001 2.44748 R11 2.59985 -0.00001 0.00001 -0.00004 -0.00003 2.59982 R12 2.49503 0.00000 -0.00001 0.00002 0.00001 2.49503 R13 2.49633 -0.00001 0.00002 -0.00003 -0.00001 2.49632 R14 2.55508 -0.00000 0.00000 -0.00002 -0.00002 2.55506 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00001 2.19120 R16 2.93573 -0.00000 -0.00006 0.00003 -0.00003 2.93570 R17 2.91666 0.00001 0.00002 0.00001 0.00003 2.91669 R18 2.88445 0.00002 -0.00002 0.00004 0.00002 2.88447 R19 2.88371 0.00001 -0.00002 0.00004 0.00002 2.88373 R20 2.83481 0.00001 0.00000 0.00001 0.00001 2.83482 R21 2.06064 -0.00000 -0.00001 0.00001 0.00001 2.06065 R22 2.05699 -0.00000 0.00000 -0.00000 0.00000 2.05699 R23 2.05131 -0.00001 0.00001 -0.00001 -0.00000 2.05130 R24 2.62669 0.00002 0.00001 0.00002 0.00004 2.62673 R25 2.63091 -0.00001 -0.00002 -0.00001 -0.00003 2.63088 R26 2.05411 0.00000 -0.00000 0.00000 -0.00000 2.05411 R27 2.05733 -0.00000 0.00002 -0.00002 0.00000 2.05733 R28 2.05689 -0.00000 0.00001 -0.00001 -0.00000 2.05689 R29 2.60850 -0.00001 0.00002 -0.00004 -0.00001 2.60848 R30 2.62319 0.00001 0.00001 0.00001 0.00002 2.62321 R31 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R32 2.58620 0.00000 0.00001 0.00001 0.00001 2.58621 R33 2.77125 0.00001 -0.00001 0.00003 0.00002 2.77127 R34 2.61399 0.00001 -0.00003 0.00004 0.00001 2.61400 R35 2.03879 0.00000 -0.00001 0.00001 0.00000 2.03879 R36 2.61182 -0.00001 -0.00001 -0.00002 -0.00002 2.61179 R37 2.04013 0.00000 -0.00001 0.00001 -0.00000 2.04013 R38 2.03546 -0.00000 0.00001 -0.00000 0.00000 2.03546 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64312 0.00002 -0.00003 0.00003 0.00000 2.64312 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60999 -0.00001 0.00000 -0.00002 -0.00001 2.60998 R44 2.04212 0.00000 0.00000 0.00000 0.00001 2.04213 R45 2.61166 -0.00001 0.00002 -0.00002 -0.00000 2.61166 R46 2.04017 -0.00000 0.00001 -0.00001 -0.00000 2.04017 R47 2.64367 0.00001 -0.00002 0.00002 0.00000 2.64367 R48 2.04132 0.00000 -0.00000 0.00001 0.00001 2.04133 R49 2.64137 -0.00000 -0.00001 -0.00000 -0.00001 2.64136 R50 2.04157 0.00000 -0.00001 0.00001 0.00001 2.04158 R51 2.69616 -0.00001 0.00002 -0.00001 0.00001 2.69616 A1 1.56017 0.00000 0.00002 -0.00001 0.00002 1.56018 A2 1.86466 -0.00001 0.00001 -0.00001 -0.00000 1.86465 A3 2.09300 0.00000 -0.00000 0.00002 0.00001 2.09301 A4 1.91276 0.00000 0.00002 -0.00002 -0.00001 1.91276 A5 2.26857 -0.00001 -0.00002 -0.00003 -0.00005 2.26852 A6 1.95350 0.00000 -0.00001 0.00001 -0.00000 1.95350 A7 1.79037 -0.00001 -0.00001 0.00001 -0.00000 1.79037 A8 1.79161 0.00001 -0.00000 0.00002 0.00002 1.79163 A9 1.87202 -0.00000 -0.00001 0.00001 -0.00000 1.87202 A10 1.89702 0.00000 -0.00004 0.00003 -0.00000 1.89702 A11 1.92951 -0.00001 -0.00004 -0.00000 -0.00004 1.92946 A12 1.92143 -0.00001 0.00000 -0.00001 -0.00001 1.92142 A13 1.91197 0.00001 0.00003 0.00002 0.00005 1.91202 A14 1.93099 0.00000 0.00005 -0.00004 0.00001 1.93100 A15 1.93888 -0.00000 0.00000 -0.00002 -0.00001 1.93887 A16 1.94809 0.00000 0.00004 -0.00001 0.00002 1.94811 A17 1.85393 0.00000 0.00000 0.00004 0.00004 1.85396 A18 1.92354 0.00000 0.00005 -0.00004 0.00001 1.92355 A19 1.91304 -0.00000 -0.00003 0.00001 -0.00002 1.91302 A20 1.88411 -0.00000 -0.00007 0.00003 -0.00004 1.88407 A21 1.92844 0.00000 0.00002 -0.00000 0.00002 1.92846 A22 1.90174 -0.00000 -0.00001 0.00002 0.00001 1.90175 A23 1.88101 0.00000 -0.00004 0.00003 -0.00000 1.88101 A24 1.89091 0.00000 -0.00004 0.00003 -0.00001 1.89090 A25 1.95430 -0.00001 0.00005 -0.00009 -0.00004 1.95426 A26 1.90687 0.00000 0.00000 0.00002 0.00002 1.90689 A27 2.13834 0.00001 -0.00001 0.00003 0.00002 2.13836 A28 2.11107 -0.00001 0.00001 -0.00004 -0.00003 2.11104 A29 2.03378 0.00000 -0.00000 0.00001 0.00001 2.03379 A30 1.91686 -0.00000 0.00001 -0.00003 -0.00002 1.91684 A31 1.93006 -0.00000 0.00002 -0.00003 -0.00001 1.93004 A32 1.92174 0.00000 0.00001 0.00001 0.00002 1.92176 A33 1.90165 0.00000 -0.00002 0.00002 -0.00001 1.90164 A34 1.89803 0.00000 0.00000 0.00002 0.00002 1.89805 A35 1.89497 0.00000 -0.00001 0.00001 0.00000 1.89497 A36 1.98682 -0.00000 0.00000 0.00001 0.00001 1.98683 A37 2.11720 -0.00000 -0.00007 0.00002 -0.00005 2.11715 A38 2.17915 0.00000 0.00007 -0.00003 0.00004 2.17919 A39 2.07527 0.00001 0.00000 0.00002 0.00002 2.07529 A40 2.04810 -0.00000 -0.00001 0.00001 0.00000 2.04810 A41 2.15979 -0.00001 0.00001 -0.00003 -0.00002 2.15977 A42 2.12922 0.00000 -0.00001 0.00001 0.00001 2.12923 A43 2.05980 -0.00000 0.00004 -0.00005 -0.00001 2.05979 A44 2.09414 0.00000 -0.00004 0.00004 0.00001 2.09414 A45 1.99999 0.00000 -0.00001 0.00002 0.00001 2.00000 A46 2.07543 0.00000 0.00002 -0.00003 -0.00001 2.07542 A47 2.20776 -0.00001 -0.00000 0.00001 0.00000 2.20776 A48 2.04397 0.00001 -0.00002 0.00003 0.00001 2.04398 A49 2.11350 -0.00000 -0.00001 0.00001 -0.00000 2.11350 A50 2.12571 -0.00001 0.00003 -0.00004 -0.00001 2.12570 A51 2.06691 -0.00000 -0.00000 -0.00001 -0.00001 2.06690 A52 2.12236 0.00000 -0.00001 0.00002 0.00001 2.12237 A53 2.09391 0.00000 0.00001 -0.00001 -0.00000 2.09391 A54 1.92604 -0.00001 -0.00001 0.00000 -0.00001 1.92603 A55 2.14128 0.00001 0.00003 0.00002 0.00005 2.14133 A56 2.21585 -0.00000 -0.00002 -0.00002 -0.00004 2.21580 A57 1.92428 -0.00001 -0.00000 -0.00003 -0.00003 1.92424 A58 2.10749 0.00001 -0.00002 0.00005 0.00003 2.10752 A59 2.25142 -0.00000 0.00002 -0.00002 -0.00000 2.25142 A60 2.06733 -0.00001 0.00000 -0.00002 -0.00002 2.06731 A61 2.08317 0.00000 -0.00003 0.00004 0.00001 2.08318 A62 2.13269 0.00000 0.00002 -0.00002 0.00001 2.13269 A63 2.12419 -0.00000 -0.00000 0.00001 0.00001 2.12419 A64 2.08427 0.00000 0.00003 -0.00004 -0.00001 2.08426 A65 2.07473 0.00000 -0.00003 0.00003 0.00000 2.07473 A66 2.00378 0.00000 0.00001 -0.00001 -0.00001 2.00378 A67 2.12318 -0.00001 0.00001 -0.00002 -0.00001 2.12317 A68 2.15621 0.00000 -0.00002 0.00003 0.00002 2.15622 A69 2.10855 -0.00000 0.00001 -0.00001 0.00000 2.10855 A70 2.09961 0.00000 0.00001 -0.00000 0.00000 2.09962 A71 2.07501 0.00000 -0.00002 0.00001 -0.00001 2.07500 A72 2.10894 -0.00000 0.00002 -0.00004 -0.00001 2.10893 A73 2.07351 0.00000 0.00001 -0.00002 -0.00001 2.07350 A74 2.10073 0.00000 -0.00004 0.00006 0.00002 2.10075 A75 2.09047 -0.00000 0.00001 -0.00000 0.00001 2.09048 A76 2.09987 0.00000 -0.00002 0.00002 0.00001 2.09988 A77 2.09284 -0.00000 0.00000 -0.00002 -0.00001 2.09282 A78 2.09001 0.00000 -0.00000 0.00002 0.00002 2.09003 A79 2.10077 -0.00000 -0.00000 -0.00000 -0.00001 2.10077 A80 2.09240 0.00000 0.00000 -0.00002 -0.00001 2.09239 A81 2.09366 0.00000 -0.00002 -0.00000 -0.00002 2.09365 A82 2.09415 0.00000 0.00002 0.00000 0.00002 2.09417 A83 2.09537 -0.00000 -0.00000 -0.00000 -0.00000 2.09537 A84 3.14173 0.00000 -0.00011 0.00002 -0.00009 3.14165 A85 3.14158 0.00003 0.00022 0.00030 0.00052 3.14211 D1 0.00555 0.00000 -0.00002 0.00020 0.00018 0.00573 D2 -3.13042 0.00000 0.00002 0.00006 0.00008 -3.13034 D3 -0.00491 -0.00000 0.00003 -0.00018 -0.00015 -0.00507 D4 3.13771 -0.00000 0.00003 -0.00008 -0.00005 3.13766 D5 -2.88875 0.00000 0.00003 0.00005 0.00008 -2.88867 D6 -0.81180 -0.00000 0.00001 0.00006 0.00007 -0.81173 D7 1.31079 -0.00000 0.00003 0.00002 0.00005 1.31084 D8 3.02721 -0.00000 0.00001 -0.00018 -0.00017 3.02704 D9 0.01437 0.00001 0.00003 0.00010 0.00013 0.01450 D10 -1.01169 0.00000 0.00002 0.00007 0.00009 -1.01159 D11 1.06387 0.00000 -0.00001 0.00011 0.00010 1.06397 D12 3.13113 0.00000 -0.00003 0.00017 0.00013 3.13127 D13 1.97138 -0.00001 -0.00000 -0.00027 -0.00027 1.97111 D14 -2.23624 -0.00000 -0.00004 -0.00023 -0.00027 -2.23651 D15 -0.16898 -0.00000 -0.00006 -0.00017 -0.00023 -0.16921 D16 -0.02070 -0.00001 -0.00003 -0.00016 -0.00019 -0.02089 D17 3.12695 0.00000 0.00004 -0.00003 0.00001 3.12695 D18 -3.01654 -0.00000 -0.00001 0.00015 0.00014 -3.01640 D19 0.13110 0.00001 0.00006 0.00028 0.00034 0.13144 D20 -0.00449 -0.00000 -0.00000 -0.00015 -0.00015 -0.00464 D21 3.13124 -0.00000 -0.00004 -0.00001 -0.00004 3.13120 D22 0.00057 0.00000 0.00003 0.00000 0.00003 0.00059 D23 -3.13904 0.00000 -0.00005 0.00006 0.00002 -3.13902 D24 -0.00382 -0.00000 -0.00002 -0.00001 -0.00003 -0.00385 D25 3.13251 -0.00000 -0.00000 -0.00007 -0.00008 3.13243 D26 0.01695 0.00001 0.00002 0.00014 0.00016 0.01711 D27 -3.13102 -0.00000 -0.00006 0.00001 -0.00005 -3.13106 D28 -0.00805 -0.00000 0.00000 -0.00008 -0.00008 -0.00813 D29 3.13892 -0.00000 -0.00001 -0.00002 -0.00003 3.13889 D30 -0.92457 0.00000 0.00010 0.00011 0.00020 -0.92437 D31 1.22993 0.00000 0.00019 0.00004 0.00023 1.23016 D32 -3.00381 0.00000 0.00013 0.00008 0.00021 -3.00360 D33 -2.98573 0.00000 0.00014 0.00007 0.00021 -2.98552 D34 -0.83122 0.00000 0.00024 -0.00000 0.00023 -0.83099 D35 1.21822 0.00000 0.00017 0.00004 0.00022 1.21844 D36 1.17030 -0.00000 0.00006 0.00012 0.00018 1.17048 D37 -2.95838 -0.00000 0.00015 0.00005 0.00020 -2.95818 D38 -0.90894 -0.00000 0.00009 0.00009 0.00018 -0.90876 D39 1.28827 -0.00000 -0.00005 -0.00013 -0.00018 1.28809 D40 -0.79386 -0.00000 -0.00003 -0.00017 -0.00020 -0.79406 D41 -2.89798 -0.00000 -0.00004 -0.00016 -0.00020 -2.89818 D42 -2.94924 -0.00001 -0.00008 -0.00011 -0.00019 -2.94943 D43 1.25182 -0.00000 -0.00006 -0.00015 -0.00021 1.25161 D44 -0.85230 -0.00000 -0.00007 -0.00014 -0.00021 -0.85251 D45 -0.83341 0.00000 -0.00000 -0.00013 -0.00013 -0.83354 D46 -2.91554 0.00000 0.00002 -0.00016 -0.00015 -2.91568 D47 1.26352 0.00000 0.00000 -0.00015 -0.00015 1.26338 D48 -3.03948 -0.00000 -0.00021 0.00015 -0.00006 -3.03954 D49 0.10202 -0.00000 -0.00025 0.00014 -0.00012 0.10190 D50 1.18434 -0.00000 -0.00019 0.00013 -0.00006 1.18428 D51 -1.95735 -0.00000 -0.00024 0.00012 -0.00011 -1.95746 D52 -0.93708 0.00000 -0.00025 0.00016 -0.00009 -0.93716 D53 2.20443 -0.00000 -0.00029 0.00015 -0.00014 2.20428 D54 1.12630 -0.00000 -0.00002 0.00009 0.00007 1.12637 D55 -0.97305 -0.00000 -0.00000 0.00011 0.00010 -0.97295 D56 -3.06725 0.00000 -0.00001 0.00011 0.00010 -3.06715 D57 -1.04219 -0.00000 -0.00010 0.00014 0.00004 -1.04215 D58 -3.14155 0.00000 -0.00009 0.00016 0.00007 -3.14148 D59 1.04744 0.00000 -0.00009 0.00016 0.00007 1.04751 D60 -3.11343 0.00000 -0.00003 0.00013 0.00010 -3.11333 D61 1.07040 0.00000 -0.00001 0.00014 0.00013 1.07053 D62 -1.02380 0.00000 -0.00002 0.00014 0.00012 -1.02368 D63 1.84540 0.00000 0.00033 -0.00008 0.00026 1.84566 D64 -1.28992 -0.00000 0.00037 -0.00023 0.00014 -1.28978 D65 -2.27460 0.00000 0.00040 -0.00014 0.00026 -2.27434 D66 0.87326 -0.00000 0.00044 -0.00029 0.00015 0.87341 D67 -0.18575 -0.00000 0.00035 -0.00013 0.00022 -0.18553 D68 2.96212 -0.00000 0.00039 -0.00028 0.00011 2.96222 D69 0.00567 0.00000 -0.00006 0.00003 -0.00003 0.00564 D70 3.13890 -0.00000 -0.00003 -0.00002 -0.00006 3.13884 D71 -3.13583 0.00000 -0.00001 0.00003 0.00002 -3.13581 D72 -0.00261 -0.00000 0.00001 -0.00001 -0.00000 -0.00261 D73 -3.14068 0.00000 0.00005 -0.00001 0.00004 -3.14064 D74 0.00743 -0.00000 0.00007 -0.00003 0.00004 0.00747 D75 0.00082 -0.00000 0.00001 -0.00002 -0.00001 0.00081 D76 -3.13425 -0.00000 0.00003 -0.00004 -0.00001 -3.13426 D77 3.13588 -0.00000 0.00000 -0.00002 -0.00002 3.13586 D78 -0.00286 -0.00000 0.00000 -0.00002 -0.00001 -0.00288 D79 0.00253 0.00000 -0.00002 0.00003 0.00000 0.00254 D80 -3.13621 0.00000 -0.00002 0.00003 0.00001 -3.13620 D81 0.00087 0.00000 -0.00001 0.00003 0.00002 0.00089 D82 -3.14063 -0.00000 -0.00000 -0.00002 -0.00002 -3.14065 D83 3.13582 0.00000 -0.00003 0.00005 0.00002 3.13584 D84 -0.00568 0.00000 -0.00002 0.00001 -0.00002 -0.00570 D85 0.00360 0.00000 -0.00004 0.00015 0.00011 0.00371 D86 -3.13913 0.00000 -0.00004 0.00003 -0.00001 -3.13914 D87 -3.14016 0.00000 0.00004 0.00008 0.00012 -3.14004 D88 0.00030 -0.00000 0.00004 -0.00004 0.00000 0.00030 D89 -3.06668 -0.00000 -0.00057 -0.00005 -0.00062 -3.06730 D90 0.07460 -0.00000 -0.00056 -0.00005 -0.00060 0.07399 D91 0.07716 -0.00000 -0.00065 0.00002 -0.00063 0.07653 D92 -3.06475 0.00000 -0.00064 0.00002 -0.00061 -3.06536 D93 -3.14135 0.00000 0.00002 -0.00001 0.00001 -3.14134 D94 -0.00065 -0.00000 0.00002 -0.00001 0.00001 -0.00065 D95 -0.00263 0.00000 0.00001 -0.00001 0.00000 -0.00262 D96 3.13807 -0.00000 0.00002 -0.00002 -0.00000 3.13807 D97 3.13972 -0.00000 0.00000 -0.00002 -0.00002 3.13970 D98 -0.00097 -0.00000 -0.00000 -0.00001 -0.00002 -0.00099 D99 -0.00197 0.00000 -0.00001 0.00003 0.00002 -0.00195 D100 3.14053 0.00000 -0.00001 0.00003 0.00002 3.14055 D101 -3.13945 0.00000 -0.00004 0.00002 -0.00002 -3.13947 D102 0.00781 -0.00000 -0.00007 0.00001 -0.00006 0.00775 D103 0.00245 -0.00000 -0.00006 0.00002 -0.00004 0.00241 D104 -3.13347 -0.00000 -0.00009 0.00001 -0.00008 -3.13355 D105 3.14031 -0.00000 0.00003 -0.00002 0.00001 3.14032 D106 0.00040 -0.00000 0.00004 -0.00003 0.00000 0.00040 D107 -0.00159 0.00000 0.00005 -0.00002 0.00003 -0.00156 D108 -3.14150 0.00000 0.00005 -0.00003 0.00002 -3.14148 D109 -0.00178 0.00000 0.00003 -0.00001 0.00003 -0.00175 D110 -3.14034 -0.00000 0.00000 -0.00001 -0.00001 -3.14034 D111 3.13422 0.00000 0.00007 0.00000 0.00007 3.13429 D112 -0.00433 0.00000 0.00003 -0.00000 0.00003 -0.00430 D113 0.00006 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 D114 -3.14091 0.00000 -0.00000 -0.00000 -0.00001 -3.14091 D115 3.13995 -0.00000 -0.00002 0.00001 -0.00000 3.13995 D116 -0.00102 0.00000 -0.00001 0.00001 0.00000 -0.00102 D117 0.00021 -0.00000 0.00000 -0.00001 -0.00001 0.00021 D118 -3.13990 -0.00000 -0.00003 -0.00000 -0.00003 -3.13993 D119 3.13878 0.00000 0.00004 -0.00001 0.00003 3.13881 D120 -0.00133 -0.00000 0.00001 0.00000 0.00001 -0.00132 D121 0.00064 0.00000 -0.00002 0.00002 0.00000 0.00064 D122 3.14075 0.00000 0.00001 0.00001 0.00002 3.14077 D123 -3.14157 0.00000 -0.00002 0.00002 -0.00001 -3.14158 D124 -0.00146 0.00000 0.00001 0.00001 0.00001 -0.00145 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002567 0.000006 NO RMS Displacement 0.000465 0.000004 NO Predicted change in Energy=-3.075584D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746096 -1.566178 2.600228 2 9 0 -3.557393 -0.952911 1.730735 3 9 0 -6.923494 -0.956878 -1.511512 4 8 0 -0.782636 0.321207 -1.211206 5 7 0 -2.188873 1.985957 0.814172 6 7 0 1.564696 -1.041946 0.234450 7 7 0 -1.980990 2.728680 -0.294043 8 7 0 -3.803726 3.455751 0.809768 9 7 0 8.665024 0.764453 -1.745380 10 6 0 -1.503703 -0.182351 -0.113837 11 6 0 -0.863320 -1.543883 0.272843 12 6 0 -1.379779 0.813801 1.058573 13 6 0 -2.968495 -0.394482 -0.487025 14 6 0 -0.774521 -2.471768 -0.935393 15 6 0 0.492984 -1.362027 0.887441 16 6 0 -3.929566 -0.771983 0.443536 17 6 0 -3.407153 -0.215070 -1.796076 18 6 0 2.657778 -0.933270 1.062756 19 6 0 -5.260649 -0.967635 0.134818 20 6 0 -4.734010 -0.400976 -2.159171 21 6 0 -3.284184 2.422678 1.448413 22 6 0 2.398404 -1.180956 2.383492 23 6 0 -5.637346 -0.774434 -1.182075 24 6 0 3.954937 -0.572891 0.481288 25 6 0 -2.974451 3.597134 -0.248740 26 6 0 5.120915 -0.531720 1.253401 27 6 0 4.034972 -0.261585 -0.879955 28 6 0 6.332632 -0.187406 0.687063 29 6 0 5.242023 0.083370 -1.457916 30 6 0 6.399573 0.122674 -0.675467 31 6 0 7.649302 0.476968 -1.265608 32 1 0 -1.517054 -1.985136 1.025843 33 1 0 -0.337219 1.115045 1.143330 34 1 0 -1.703879 0.377483 1.998203 35 1 0 -0.101045 -2.048791 -1.676378 36 1 0 -1.756011 -2.607914 -1.386386 37 1 0 -0.394157 -3.445514 -0.632273 38 1 0 -1.025482 1.257614 -1.301736 39 1 0 -2.679210 0.071545 -2.540082 40 1 0 -5.971914 -1.256079 0.893028 41 1 0 -5.067112 -0.260926 -3.176492 42 1 0 -3.651721 1.969503 2.353805 43 1 0 3.073067 -1.159593 3.221793 44 1 0 -3.096285 4.356295 -1.002976 45 1 0 5.086855 -0.775174 2.305717 46 1 0 3.134507 -0.293607 -1.474677 47 1 0 7.228151 -0.159293 1.290505 48 1 0 5.295059 0.323035 -2.510019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433072 0.000000 3 F 8.723546 4.673630 0.000000 4 O 4.519543 4.240008 6.279635 0.000000 5 N 4.941832 3.368957 6.040340 2.975072 0.000000 6 N 2.557700 5.336908 8.666313 3.075398 4.857320 7 N 5.853171 4.487637 6.284418 2.841332 1.350183 8 N 7.009022 4.510561 5.881546 4.799655 2.183589 9 N 9.328749 12.822643 15.685010 9.473124 11.218309 10 C 3.787179 2.865981 5.650443 1.406317 2.456057 11 C 2.829741 3.119732 6.344620 2.384842 3.809186 12 C 3.544057 2.883587 6.361872 2.398151 1.445101 13 C 4.970130 2.361590 4.124061 2.411354 2.822660 14 C 3.953857 4.142408 6.358984 2.806572 4.993264 15 C 1.743382 4.157412 7.805336 2.977382 4.290306 16 C 5.209979 1.352083 3.580503 3.719732 3.282318 17 C 6.196972 3.606296 3.604983 2.741853 3.625206 18 C 2.533559 6.250994 9.921098 4.310576 5.663366 19 C 6.520543 2.334148 2.339994 4.850309 4.315209 20 C 7.351268 4.101272 2.349963 4.127171 4.584314 21 C 5.786260 3.398374 5.781620 4.212779 1.338915 22 C 1.710407 5.995799 10.105396 5.029648 5.790959 23 C 7.461970 3.583646 1.340146 4.976895 4.847341 24 C 3.971546 7.625000 11.066117 5.109652 6.663702 25 C 6.972724 4.996103 6.158616 4.057351 2.083940 26 C 4.692876 8.701624 12.365002 6.453966 7.743683 27 C 4.962896 8.058390 10.998649 4.864023 6.830649 28 C 6.063876 9.974359 13.459223 7.381677 8.795210 29 C 6.277173 9.416533 12.210028 6.034397 8.000028 30 C 6.748644 10.299896 13.392853 7.204898 8.913600 31 C 8.171498 11.688141 14.645230 8.433552 10.168197 32 H 2.788560 2.392769 6.060121 3.295903 4.033079 33 H 3.238067 3.871822 7.397301 2.524365 2.072548 34 H 3.184750 2.297173 6.429852 3.339486 2.055319 35 H 4.386334 4.975512 6.911242 2.509550 5.180836 36 H 4.820669 3.962380 5.426274 3.091584 5.112091 37 H 3.909110 4.669362 7.042628 3.830700 5.900346 38 H 5.132018 4.526905 6.303532 0.971612 2.522107 39 H 6.390434 4.478905 4.486598 2.329213 3.893125 40 H 6.938469 2.573631 2.603236 5.817581 4.982812 41 H 8.298648 5.180634 2.588950 4.749522 5.409079 42 H 5.648236 2.989585 5.848835 4.863933 2.123833 43 H 2.442631 6.799188 11.062391 6.058935 6.586284 44 H 7.926075 5.989446 6.567796 4.655993 3.121526 45 H 4.422060 8.665173 12.603679 6.929771 7.923685 46 H 4.891706 7.449219 10.079914 3.973842 6.226847 47 H 6.761046 10.823659 14.448408 8.406078 9.670023 48 H 7.097662 9.898380 12.325917 6.214925 8.356123 6 7 8 9 10 6 N 0.000000 7 N 5.202770 0.000000 8 N 7.027106 2.251532 0.000000 9 N 7.589299 10.922554 13.009288 0.000000 10 C 3.205508 2.955398 4.402151 10.342214 0.000000 11 C 2.479652 4.452566 5.824999 10.009544 1.553507 12 C 3.576717 2.420287 3.594068 10.428933 1.543445 13 C 4.635683 3.281242 4.147719 11.758628 1.526395 14 C 2.980748 5.376947 6.881653 10.011703 2.539309 15 C 1.295151 4.924463 6.455907 8.845105 2.526055 16 C 5.504863 4.073771 4.245432 12.875391 2.557956 17 C 5.433788 3.599404 4.519139 12.111957 2.540496 18 C 1.375765 6.063741 7.815276 6.845063 4.389326 19 C 6.826477 4.960124 4.705797 14.158377 3.846185 20 C 6.768602 4.566461 4.955236 13.455986 3.829630 21 C 6.081855 2.197296 1.320996 12.479327 3.520925 22 C 2.309279 6.452405 7.902029 7.752594 4.739230 23 C 7.344897 5.140948 5.022357 14.395946 4.310301 24 C 2.448304 6.836427 8.748411 5.378797 5.504857 25 C 6.508333 1.320314 1.352081 12.072340 4.057808 26 C 3.734338 7.966294 9.784986 4.820110 6.773253 27 C 2.820129 6.743648 8.838492 4.820694 5.591972 28 C 4.865009 8.864674 10.771880 3.501837 7.877158 29 C 4.201568 7.779729 9.916699 3.501920 6.883457 30 C 5.055722 8.784680 10.836173 2.586283 7.929077 31 C 6.448233 9.937639 12.014665 1.159534 9.248718 32 H 3.318599 4.917052 5.905828 10.904798 2.132858 33 H 3.015950 2.715114 4.196050 9.460863 2.150440 34 H 3.976077 3.295347 3.911198 11.030788 2.194128 35 H 2.727581 5.316886 7.084543 9.206685 2.809374 36 H 4.013286 5.451886 6.766406 10.959001 2.750708 37 H 3.219543 6.383817 7.831481 10.051447 3.485413 38 H 3.789046 2.022986 4.124183 9.713184 1.926992 39 H 5.191207 3.548600 4.892738 11.393125 2.707941 40 H 7.568360 5.763239 5.187419 15.009454 4.704421 41 H 7.498359 5.174012 5.594649 13.844531 4.699352 42 H 6.385257 3.221613 2.148508 13.036781 3.915829 43 H 3.348618 7.281708 8.626096 7.723001 5.747022 44 H 7.238576 2.096568 2.144176 12.319939 4.891441 45 H 4.094743 8.306033 9.958967 5.620065 7.045648 46 H 2.438326 6.057758 8.210691 5.637321 4.835003 47 H 5.828297 9.780566 11.619034 3.483461 8.844094 48 H 4.828135 7.977379 10.179528 3.483703 7.226360 11 12 13 14 15 11 C 0.000000 12 C 2.538262 0.000000 13 C 2.516006 2.524448 0.000000 14 C 1.526005 3.890656 3.054452 0.000000 15 C 1.500121 2.875892 3.848004 2.482100 0.000000 16 C 3.166518 3.065028 1.390004 3.839926 4.483766 17 C 3.537974 3.649362 1.392200 3.572704 4.871123 18 C 3.659910 4.399334 5.860637 4.259137 2.213798 19 C 4.437073 4.368980 2.443187 4.851094 5.816036 20 C 4.712025 4.804209 2.431698 4.632858 6.125923 21 C 4.793345 2.523335 3.432488 5.994710 5.376400 22 C 3.901973 4.473156 6.136938 4.769554 2.429316 23 C 5.049768 5.066544 2.783922 5.156439 6.496853 24 C 4.919540 5.542144 6.993094 5.289659 3.573907 25 C 5.582023 3.463956 3.998726 6.491745 6.156890 26 C 6.147929 6.641340 8.275655 6.581091 4.716044 27 C 5.192928 5.850972 7.015740 5.293317 4.108569 28 C 7.334394 7.785995 9.377224 7.639522 5.959981 29 C 6.551235 7.121412 8.281520 6.557481 5.490286 30 C 7.511746 8.000180 9.384224 7.633238 6.287671 31 C 8.883434 9.329500 10.681911 8.931118 7.696129 32 H 1.090450 2.802492 2.631659 2.152815 2.108951 33 H 2.846828 1.088514 3.443884 4.168639 2.624995 34 H 2.715706 1.085503 2.893362 4.193797 3.014282 35 H 2.153012 4.160475 3.517608 1.086986 2.719869 36 H 2.163816 4.222263 2.679225 1.088694 3.432274 37 H 2.157672 4.687449 3.994635 1.088458 2.727172 38 H 3.217761 2.427665 2.677400 3.755727 3.736409 39 H 3.717474 3.897407 2.125067 3.559678 4.885269 40 H 5.154144 5.039793 3.415761 5.642156 6.465769 41 H 5.587106 5.717275 3.413980 5.323221 6.974428 42 H 4.944641 2.859195 3.758396 6.230730 5.516149 43 H 4.933470 5.329319 7.130301 5.814459 3.485255 44 H 6.436300 4.443607 4.780420 7.212323 7.011115 45 H 6.334672 6.774774 8.534225 6.909338 4.843506 46 H 4.538682 5.293627 6.183224 4.507295 3.701184 47 H 8.271918 8.665862 10.353092 8.622350 6.853576 48 H 7.011086 7.584798 8.537778 6.865141 6.118994 16 17 18 19 20 16 C 0.000000 17 C 2.366205 0.000000 18 C 6.618350 6.743302 0.000000 19 C 1.380350 2.780315 7.972687 0.000000 20 C 2.749338 1.388145 8.081008 2.420917 0.000000 21 C 3.410594 4.183246 6.835059 4.138377 4.805172 22 C 6.631281 7.218463 1.368563 7.985181 8.492083 23 C 2.357780 2.379841 8.594974 1.383269 1.382101 24 C 7.887107 7.714583 1.466492 9.230541 9.082917 25 C 4.525558 4.136953 7.346196 5.119661 4.767670 26 C 9.089819 9.062423 2.502924 10.450747 10.429874 27 C 8.089871 7.498445 2.474258 9.377465 8.862893 28 C 10.281719 10.051376 3.768555 11.632622 11.428790 29 C 9.405594 8.660928 3.750422 10.674621 10.012371 30 C 10.428025 9.876322 4.258811 11.739085 11.244211 31 C 11.770779 11.090785 5.685540 13.065791 12.446512 32 H 2.762433 3.829991 4.305463 3.980419 4.796111 33 H 4.117711 4.453516 3.629338 5.440111 5.704086 34 H 2.948211 4.201049 4.649429 4.234638 5.203024 35 H 4.558712 3.782488 4.044545 5.574123 4.940926 36 H 3.382839 2.935952 5.318296 4.157771 3.786324 37 H 4.561168 4.568189 4.301023 5.514622 5.516789 38 H 3.949550 2.843507 4.894610 4.995203 4.152023 39 H 3.343188 1.079628 6.517172 3.859898 2.142563 40 H 2.146527 3.859142 8.637396 1.078879 3.402870 41 H 3.828811 2.159424 8.837262 3.391411 1.079589 42 H 3.352920 4.696135 7.064183 4.017379 5.211283 43 H 7.543595 8.250114 2.210233 8.889155 9.512136 44 H 5.393143 4.650057 8.084306 5.858607 5.162417 45 H 9.206714 9.449159 2.733196 10.574530 10.794658 46 H 7.335497 6.550022 2.659888 8.574580 7.898963 47 H 11.206579 11.074285 4.641037 12.568180 12.451987 48 H 9.747629 8.748016 4.615005 10.958283 10.061288 21 22 23 24 25 21 C 0.000000 22 C 6.793552 0.000000 23 C 4.762181 8.800670 0.000000 24 C 7.893899 2.531978 9.737519 0.000000 25 C 2.087010 7.656785 5.203146 8.120250 0.000000 26 C 8.911351 3.018390 11.033160 1.399056 9.210799 27 C 8.136130 3.764795 9.690616 1.398678 8.026217 28 C 9.993765 4.398086 12.129248 2.417515 10.090603 29 C 9.306735 4.943794 10.916619 2.418219 9.017710 30 C 10.177232 5.202503 12.080930 2.792515 10.006313 31 C 11.432096 6.605798 13.345711 4.219264 11.119064 32 H 4.767613 4.221461 4.828819 5.677470 5.908494 33 H 3.238454 3.780642 6.088430 4.659402 3.879899 34 H 2.642434 4.405213 5.187798 5.935186 4.126652 35 H 6.315911 4.845918 5.702539 4.825432 6.493927 36 H 5.973128 5.788554 4.297458 6.343852 6.425064 37 H 6.864196 4.692702 5.909990 5.329784 7.510254 38 H 3.744653 5.590216 5.041114 5.597723 3.221899 39 H 4.669252 7.182791 3.363099 7.318188 4.215115 40 H 4.589728 8.502314 2.156378 9.958848 5.817396 41 H 5.636516 9.353812 2.136951 9.740331 5.275944 42 H 1.077119 6.821311 4.896360 8.235978 3.143424 43 H 7.509473 1.076279 9.767993 2.938075 8.440588 44 H 3.127857 8.504171 5.728302 8.730387 1.077052 45 H 9.001974 2.720015 11.277109 2.156548 9.519821 46 H 7.557927 4.026748 8.789892 2.139370 7.345758 47 H 10.825927 5.056172 13.115375 3.397032 10.980579 48 H 9.678900 5.882095 11.067310 3.398019 9.177032 26 27 28 29 30 26 C 0.000000 27 C 2.409035 0.000000 28 C 1.381141 2.782137 0.000000 29 C 2.782848 1.382029 2.421504 0.000000 30 C 2.404939 2.404331 1.398971 1.397747 0.000000 31 C 3.708854 3.709119 2.447026 2.446813 1.426749 32 H 6.799032 6.117818 8.060036 7.492189 8.367217 33 H 5.702208 5.010474 6.811129 6.241697 7.048205 34 H 6.925257 6.451869 8.162334 7.763814 8.536942 35 H 6.176890 4.575482 7.102310 5.756926 6.926407 36 H 7.653180 6.268750 8.693918 7.498040 8.629895 37 H 6.516285 5.460397 7.589836 6.700838 7.673891 38 H 6.892651 5.300384 7.757915 6.378469 7.537357 39 H 8.694618 6.924394 9.575741 7.994820 9.268425 40 H 11.122294 10.211281 12.352585 11.535746 12.546507 41 H 11.112747 9.387333 12.036886 10.457069 11.742536 42 H 9.188370 8.632509 10.349763 9.858266 10.659071 43 H 2.909033 4.307670 4.242025 5.305564 5.281903 44 H 9.823762 8.496752 10.602166 9.380418 10.402026 45 H 1.080648 3.393927 2.125435 3.863433 3.378879 46 H 3.383034 1.079610 3.861658 2.141032 3.387136 47 H 2.140216 3.862350 1.080225 3.399619 2.151997 48 H 3.863193 2.141660 3.399771 1.080358 2.150739 31 32 33 34 35 31 C 0.000000 32 H 9.763954 0.000000 33 H 8.366280 3.319177 0.000000 34 H 9.906783 2.561710 1.772728 0.000000 35 H 8.161866 3.051415 4.244572 4.685983 0.000000 36 H 9.899041 2.502759 4.719413 4.513398 1.770771 37 H 8.971299 2.478497 4.894354 4.821834 1.768307 38 H 8.709914 4.021778 2.544087 3.482018 3.453586 39 H 10.414740 4.277425 4.487910 4.651978 3.448006 40 H 13.899665 4.516076 6.118388 4.701709 6.457349 41 H 12.880339 5.765017 6.551797 6.204544 5.487133 42 H 11.959973 4.686092 3.630602 2.540683 6.707934 43 H 6.614910 5.154894 4.596089 5.165170 5.904044 44 H 11.427415 6.842794 4.767051 5.174632 7.102821 45 H 4.570378 6.834743 5.860431 6.894726 6.662844 46 H 4.584852 5.545349 4.570683 5.993433 3.686481 47 H 2.667566 8.937694 7.673358 8.976086 8.129558 48 H 2.667342 8.014665 6.759941 8.325392 5.953020 36 37 38 39 40 36 H 0.000000 37 H 1.767741 0.000000 38 H 3.934863 4.792303 0.000000 39 H 3.059871 4.607701 2.382242 0.000000 40 H 4.979661 6.183166 5.966811 4.938698 0.000000 41 H 4.435788 6.200900 4.706957 2.493518 4.286022 42 H 6.207696 6.989335 4.557071 5.338366 4.233385 43 H 6.830296 5.665766 6.565311 8.234294 9.340457 44 H 7.102362 8.264814 3.738891 4.571185 6.585045 45 H 7.988453 6.767865 7.382860 9.192958 11.159003 46 H 5.411190 4.805791 4.443164 5.921801 9.458292 47 H 9.688997 8.520323 8.766402 10.624617 13.251515 48 H 7.718200 7.077787 6.502510 7.978290 11.875143 41 42 43 44 45 41 H 0.000000 42 H 6.128811 0.000000 43 H 10.392697 7.467759 0.000000 44 H 5.470563 4.156111 9.291642 0.000000 45 H 11.550849 9.159601 2.245511 10.209957 0.000000 46 H 8.376383 8.113682 4.776038 7.788894 4.281933 47 H 13.081968 11.137056 4.689905 11.499764 2.448492 48 H 10.399989 10.315645 6.323694 9.431491 4.943756 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473897 4.291091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899915 0.0620580 0.0603326 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5103477148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4705311843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000005 -0.000050 0.000029 Rot= 1.000000 -0.000021 -0.000002 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1294 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1456 484. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866588 A.U. after 6 cycles NFock= 6 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 -0.000003560 0.000005990 -0.000002244 2 9 -0.000001181 -0.000001188 -0.000005321 3 9 0.000006665 0.000000333 0.000004108 4 8 0.000003566 -0.000003759 0.000001314 5 7 0.000017312 -0.000000296 0.000003349 6 7 0.000001907 0.000002527 -0.000002116 7 7 0.000004698 -0.000000546 0.000000081 8 7 -0.000005110 -0.000008721 0.000003453 9 7 0.000003549 0.000011347 -0.000005216 10 6 0.000005565 0.000003482 -0.000004936 11 6 -0.000002652 -0.000000480 0.000004969 12 6 -0.000009768 0.000004584 0.000001074 13 6 -0.000004723 -0.000000143 -0.000002005 14 6 0.000000400 -0.000004348 -0.000011724 15 6 -0.000001026 -0.000007155 0.000002882 16 6 -0.000011802 -0.000008728 0.000009155 17 6 -0.000000830 0.000001730 -0.000002169 18 6 -0.000012082 -0.000001099 -0.000000689 19 6 0.000018976 0.000000290 0.000010906 20 6 -0.000003617 0.000000809 0.000002181 21 6 -0.000011917 -0.000002650 0.000007197 22 6 0.000009383 -0.000006955 -0.000000982 23 6 -0.000010279 0.000001175 -0.000018506 24 6 0.000009096 0.000000883 0.000007144 25 6 -0.000003585 0.000001975 0.000011659 26 6 0.000002506 -0.000001414 0.000003360 27 6 0.000001625 0.000006589 -0.000019974 28 6 0.000002527 -0.000000236 0.000009431 29 6 -0.000006047 0.000002970 -0.000001055 30 6 0.000000279 0.000008802 -0.000010309 31 6 -0.000008866 -0.000008848 0.000011853 32 1 0.000001191 -0.000002567 -0.000006233 33 1 -0.000001994 -0.000000280 0.000004238 34 1 0.000002267 -0.000005051 -0.000004058 35 1 0.000001312 0.000001867 -0.000002807 36 1 0.000002750 0.000002451 -0.000001361 37 1 -0.000000408 0.000003064 -0.000003634 38 1 -0.000002449 0.000000691 0.000003562 39 1 -0.000000670 0.000002804 0.000002103 40 1 -0.000002841 -0.000003445 -0.000001483 41 1 -0.000000132 0.000003031 -0.000001449 42 1 0.000002823 -0.000002008 0.000004266 43 1 0.000002887 -0.000004413 -0.000002292 44 1 0.000001219 -0.000001327 0.000004906 45 1 -0.000000043 -0.000000942 -0.000002943 46 1 0.000004130 0.000003452 0.000001951 47 1 -0.000000021 0.000000477 0.000000014 48 1 -0.000001029 0.000005275 -0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019974 RMS 0.000005761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014563 RMS 0.000003104 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= -1.99D-08 DEPred=-3.08D-08 R= 6.47D-01 Trust test= 6.47D-01 RLast= 1.89D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00066 0.00244 0.00431 0.00580 0.00720 Eigenvalues --- 0.00982 0.01103 0.01345 0.01427 0.01595 Eigenvalues --- 0.01765 0.01852 0.01882 0.02107 0.02117 Eigenvalues --- 0.02179 0.02186 0.02194 0.02203 0.02225 Eigenvalues --- 0.02227 0.02240 0.02244 0.02256 0.02260 Eigenvalues --- 0.02285 0.02292 0.02315 0.02320 0.02332 Eigenvalues --- 0.02415 0.02448 0.02533 0.02542 0.03205 Eigenvalues --- 0.03429 0.03984 0.04955 0.05065 0.05557 Eigenvalues --- 0.05664 0.05745 0.05882 0.05960 0.06243 Eigenvalues --- 0.07067 0.07666 0.08198 0.09234 0.12895 Eigenvalues --- 0.15259 0.15473 0.15972 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16026 0.16055 0.16102 0.16581 0.16907 Eigenvalues --- 0.18002 0.18910 0.19803 0.21922 0.22183 Eigenvalues --- 0.22485 0.22790 0.23018 0.23435 0.23950 Eigenvalues --- 0.24252 0.24611 0.24686 0.24953 0.25002 Eigenvalues --- 0.25044 0.25247 0.25694 0.26203 0.27127 Eigenvalues --- 0.28157 0.28357 0.29441 0.29893 0.30331 Eigenvalues --- 0.31653 0.32572 0.33352 0.34529 0.34937 Eigenvalues --- 0.34970 0.35045 0.35186 0.35279 0.35861 Eigenvalues --- 0.35931 0.35938 0.35968 0.36027 0.36055 Eigenvalues --- 0.36141 0.36300 0.36353 0.36483 0.36586 Eigenvalues --- 0.37869 0.40911 0.41597 0.42175 0.42903 Eigenvalues --- 0.43477 0.45128 0.45805 0.46188 0.47059 Eigenvalues --- 0.47168 0.47383 0.48018 0.48087 0.48359 Eigenvalues --- 0.48893 0.49429 0.50419 0.52347 0.52797 Eigenvalues --- 0.53519 0.54148 0.55951 0.57495 0.61364 Eigenvalues --- 0.65575 0.65803 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.04048343D-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: 1.08839 -0.00772 -0.08068 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021901 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29452 0.00000 -0.00002 -0.00000 -0.00002 3.29449 R2 3.23220 0.00000 0.00000 0.00001 0.00002 3.23222 R3 2.55507 -0.00001 -0.00000 -0.00001 -0.00001 2.55506 R4 2.53251 -0.00001 0.00000 -0.00001 -0.00001 2.53250 R5 2.65755 -0.00000 0.00000 -0.00000 -0.00000 2.65755 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 0.00001 0.00000 0.00001 2.55148 R8 2.73084 -0.00001 -0.00000 -0.00001 -0.00001 2.73083 R9 2.53018 0.00001 -0.00000 0.00001 0.00001 2.53019 R10 2.44748 0.00000 0.00000 0.00001 0.00001 2.44749 R11 2.59982 0.00000 -0.00001 -0.00000 -0.00001 2.59981 R12 2.49503 0.00000 0.00000 0.00000 0.00001 2.49504 R13 2.49632 -0.00000 -0.00000 -0.00000 -0.00000 2.49632 R14 2.55506 0.00000 -0.00000 -0.00000 -0.00001 2.55506 R15 2.19120 0.00001 -0.00000 0.00000 0.00000 2.19120 R16 2.93570 0.00000 -0.00001 0.00000 -0.00001 2.93569 R17 2.91669 0.00000 0.00000 0.00002 0.00002 2.91671 R18 2.88447 0.00001 0.00000 0.00003 0.00003 2.88450 R19 2.88373 0.00001 0.00000 0.00002 0.00002 2.88375 R20 2.83482 0.00000 0.00000 0.00001 0.00001 2.83483 R21 2.06065 -0.00000 0.00000 -0.00001 -0.00000 2.06065 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05130 -0.00000 0.00000 -0.00001 -0.00001 2.05130 R24 2.62673 0.00001 0.00001 0.00001 0.00002 2.62675 R25 2.63088 0.00000 -0.00001 0.00000 -0.00001 2.63087 R26 2.05411 0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05733 -0.00000 0.00000 -0.00001 -0.00000 2.05733 R28 2.05689 -0.00000 -0.00000 -0.00001 -0.00001 2.05688 R29 2.60848 -0.00001 -0.00000 -0.00002 -0.00002 2.60846 R30 2.62321 0.00000 0.00000 0.00001 0.00001 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 0.00000 2.58621 R33 2.77127 0.00001 0.00000 0.00002 0.00002 2.77129 R34 2.61400 0.00001 0.00000 0.00002 0.00002 2.61402 R35 2.03879 0.00000 -0.00000 0.00000 0.00000 2.03879 R36 2.61179 -0.00000 -0.00000 -0.00001 -0.00001 2.61178 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 -0.00000 0.00000 -0.00000 2.03387 R40 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R41 2.64312 0.00001 -0.00000 0.00002 0.00002 2.64314 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60998 -0.00000 -0.00000 -0.00000 -0.00001 2.60997 R44 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R45 2.61166 -0.00001 0.00000 -0.00001 -0.00001 2.61165 R46 2.04017 -0.00000 0.00000 -0.00001 -0.00001 2.04016 R47 2.64367 0.00001 -0.00000 0.00001 0.00001 2.64368 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69616 -0.00001 0.00000 -0.00001 -0.00001 2.69615 A1 1.56018 0.00000 0.00000 0.00001 0.00001 1.56019 A2 1.86465 -0.00000 0.00000 -0.00001 -0.00001 1.86464 A3 2.09301 0.00000 0.00000 0.00001 0.00001 2.09302 A4 1.91276 0.00000 -0.00000 0.00000 0.00000 1.91276 A5 2.26852 -0.00001 -0.00001 -0.00003 -0.00004 2.26848 A6 1.95350 0.00000 -0.00000 0.00000 0.00000 1.95350 A7 1.79037 -0.00000 0.00000 -0.00001 -0.00001 1.79036 A8 1.79163 -0.00000 0.00001 0.00000 0.00001 1.79163 A9 1.87202 -0.00000 0.00000 -0.00002 -0.00002 1.87200 A10 1.89702 0.00000 -0.00000 0.00003 0.00003 1.89704 A11 1.92946 0.00000 -0.00001 0.00003 0.00002 1.92948 A12 1.92142 -0.00000 -0.00000 -0.00001 -0.00001 1.92141 A13 1.91202 0.00000 0.00001 -0.00000 0.00001 1.91202 A14 1.93100 -0.00000 0.00000 -0.00002 -0.00002 1.93098 A15 1.93887 0.00000 0.00000 -0.00001 -0.00001 1.93886 A16 1.94811 -0.00000 0.00000 -0.00000 0.00000 1.94812 A17 1.85396 -0.00000 0.00001 0.00001 0.00001 1.85398 A18 1.92355 -0.00000 0.00000 -0.00001 -0.00000 1.92355 A19 1.91302 -0.00000 -0.00000 -0.00001 -0.00001 1.91301 A20 1.88407 0.00000 -0.00001 0.00002 0.00001 1.88408 A21 1.92846 0.00000 0.00000 0.00002 0.00003 1.92848 A22 1.90175 -0.00000 0.00000 0.00000 0.00000 1.90175 A23 1.88101 0.00000 -0.00000 0.00000 0.00000 1.88101 A24 1.89090 0.00000 -0.00001 0.00004 0.00003 1.89093 A25 1.95426 -0.00001 -0.00000 -0.00005 -0.00006 1.95420 A26 1.90689 -0.00000 0.00001 -0.00001 -0.00000 1.90689 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13835 A28 2.11104 0.00000 -0.00000 0.00000 -0.00000 2.11104 A29 2.03379 -0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91684 0.00000 -0.00001 0.00000 -0.00000 1.91684 A31 1.93004 -0.00000 -0.00000 -0.00001 -0.00001 1.93003 A32 1.92176 -0.00000 0.00001 -0.00001 -0.00001 1.92176 A33 1.90164 0.00000 -0.00000 0.00001 0.00001 1.90165 A34 1.89805 0.00000 0.00000 0.00000 0.00001 1.89806 A35 1.89497 0.00000 0.00000 0.00000 0.00001 1.89498 A36 1.98683 -0.00000 0.00000 -0.00001 -0.00000 1.98683 A37 2.11715 0.00001 -0.00001 0.00002 0.00001 2.11716 A38 2.17919 -0.00000 0.00001 -0.00001 -0.00000 2.17918 A39 2.07529 0.00000 0.00000 0.00000 0.00001 2.07530 A40 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 A41 2.15977 -0.00000 -0.00000 -0.00001 -0.00002 2.15975 A42 2.12923 0.00000 0.00000 0.00001 0.00001 2.12924 A43 2.05979 -0.00000 -0.00000 -0.00001 -0.00001 2.05978 A44 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09415 A45 2.00000 0.00000 0.00000 0.00001 0.00001 2.00001 A46 2.07542 0.00001 -0.00001 0.00002 0.00002 2.07543 A47 2.20776 -0.00001 0.00000 -0.00003 -0.00002 2.20774 A48 2.04398 0.00000 0.00000 0.00001 0.00001 2.04400 A49 2.11350 0.00000 -0.00000 0.00001 0.00001 2.11351 A50 2.12570 -0.00000 0.00000 -0.00002 -0.00002 2.12568 A51 2.06690 -0.00000 -0.00000 -0.00001 -0.00001 2.06690 A52 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A53 2.09391 0.00000 -0.00000 0.00001 0.00001 2.09391 A54 1.92603 -0.00000 -0.00000 -0.00000 -0.00001 1.92602 A55 2.14133 -0.00000 0.00001 0.00000 0.00001 2.14135 A56 2.21580 0.00000 -0.00001 0.00000 -0.00001 2.21580 A57 1.92424 -0.00000 -0.00001 -0.00001 -0.00002 1.92423 A58 2.10752 0.00000 0.00001 0.00002 0.00002 2.10755 A59 2.25142 -0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06731 -0.00000 -0.00000 -0.00001 -0.00002 2.06729 A61 2.08318 0.00000 0.00000 0.00002 0.00002 2.08320 A62 2.13269 -0.00000 0.00000 -0.00000 -0.00000 2.13269 A63 2.12419 -0.00001 0.00000 -0.00002 -0.00001 2.12418 A64 2.08426 0.00000 -0.00000 0.00001 0.00001 2.08427 A65 2.07473 0.00000 -0.00000 0.00001 0.00001 2.07474 A66 2.00378 0.00000 -0.00000 0.00001 0.00000 2.00378 A67 2.12317 -0.00001 0.00000 -0.00002 -0.00002 2.12315 A68 2.15622 0.00000 0.00000 0.00002 0.00002 2.15624 A69 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A70 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07500 0.00000 -0.00000 0.00001 0.00000 2.07501 A72 2.10893 -0.00000 -0.00000 -0.00001 -0.00001 2.10892 A73 2.07350 0.00000 -0.00000 0.00000 -0.00000 2.07350 A74 2.10075 0.00000 0.00000 0.00001 0.00001 2.10076 A75 2.09048 -0.00000 0.00000 -0.00001 -0.00001 2.09048 A76 2.09988 0.00000 0.00000 0.00000 0.00001 2.09988 A77 2.09282 0.00000 -0.00000 0.00000 -0.00000 2.09282 A78 2.09003 -0.00000 0.00000 -0.00001 -0.00000 2.09003 A79 2.10077 0.00000 -0.00000 0.00000 -0.00000 2.10077 A80 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A81 2.09365 0.00001 -0.00001 0.00001 0.00001 2.09365 A82 2.09417 -0.00000 0.00001 -0.00001 -0.00000 2.09417 A83 2.09537 -0.00000 0.00000 -0.00001 -0.00001 2.09536 A84 3.14165 0.00001 -0.00002 0.00006 0.00004 3.14169 A85 3.14211 -0.00001 -0.00002 -0.00009 -0.00011 3.14199 D1 0.00573 -0.00000 0.00001 -0.00015 -0.00014 0.00559 D2 -3.13034 -0.00000 0.00001 -0.00008 -0.00008 -3.13042 D3 -0.00507 0.00000 -0.00001 0.00016 0.00015 -0.00492 D4 3.13766 0.00000 0.00000 0.00007 0.00007 3.13773 D5 -2.88867 0.00000 0.00003 -0.00003 -0.00000 -2.88867 D6 -0.81173 -0.00000 0.00003 -0.00003 -0.00001 -0.81174 D7 1.31084 -0.00000 0.00002 -0.00003 -0.00001 1.31083 D8 3.02704 -0.00000 -0.00005 -0.00009 -0.00014 3.02690 D9 0.01450 -0.00000 0.00000 0.00004 0.00004 0.01454 D10 -1.01159 -0.00000 0.00001 -0.00000 0.00001 -1.01159 D11 1.06397 0.00000 0.00000 0.00006 0.00006 1.06404 D12 3.13127 0.00000 0.00001 0.00005 0.00006 3.13133 D13 1.97111 -0.00001 -0.00005 -0.00016 -0.00021 1.97090 D14 -2.23651 -0.00000 -0.00006 -0.00010 -0.00016 -2.23666 D15 -0.16921 -0.00000 -0.00005 -0.00011 -0.00016 -0.16937 D16 -0.02089 0.00000 -0.00001 -0.00001 -0.00001 -0.02090 D17 3.12695 0.00000 0.00000 0.00003 0.00003 3.12699 D18 -3.01640 0.00000 0.00005 0.00014 0.00019 -3.01622 D19 0.13144 0.00000 0.00006 0.00017 0.00024 0.13167 D20 -0.00464 0.00000 -0.00001 0.00011 0.00009 -0.00455 D21 3.13120 0.00000 -0.00001 0.00003 0.00002 3.13122 D22 0.00059 0.00000 0.00001 0.00002 0.00002 0.00062 D23 -3.13902 -0.00000 -0.00001 -0.00003 -0.00003 -3.13905 D24 -0.00385 -0.00000 0.00000 -0.00006 -0.00006 -0.00391 D25 3.13243 0.00000 -0.00001 0.00000 -0.00001 3.13243 D26 0.01711 -0.00000 0.00001 -0.00003 -0.00002 0.01709 D27 -3.13106 -0.00000 -0.00001 -0.00007 -0.00007 -3.13114 D28 -0.00813 0.00000 -0.00001 0.00006 0.00005 -0.00808 D29 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D30 -0.92437 0.00000 0.00006 0.00001 0.00007 -0.92430 D31 1.23016 -0.00000 0.00007 -0.00000 0.00007 1.23023 D32 -3.00360 0.00000 0.00006 0.00003 0.00008 -3.00351 D33 -2.98552 -0.00000 0.00006 -0.00001 0.00006 -2.98546 D34 -0.83099 -0.00000 0.00007 -0.00002 0.00005 -0.83094 D35 1.21844 -0.00000 0.00006 0.00001 0.00007 1.21851 D36 1.17048 0.00000 0.00006 0.00003 0.00008 1.17056 D37 -2.95818 0.00000 0.00006 0.00001 0.00008 -2.95810 D38 -0.90876 0.00000 0.00005 0.00004 0.00010 -0.90866 D39 1.28809 0.00000 -0.00003 -0.00001 -0.00005 1.28804 D40 -0.79406 0.00000 -0.00003 -0.00005 -0.00008 -0.79414 D41 -2.89818 0.00000 -0.00004 -0.00003 -0.00007 -2.89825 D42 -2.94943 -0.00000 -0.00003 -0.00002 -0.00006 -2.94948 D43 1.25161 -0.00000 -0.00003 -0.00006 -0.00010 1.25152 D44 -0.85251 0.00000 -0.00003 -0.00004 -0.00008 -0.85259 D45 -0.83354 -0.00000 -0.00002 -0.00005 -0.00007 -0.83361 D46 -2.91568 -0.00000 -0.00002 -0.00009 -0.00011 -2.91579 D47 1.26338 -0.00000 -0.00002 -0.00007 -0.00009 1.26329 D48 -3.03954 -0.00000 0.00000 -0.00010 -0.00010 -3.03964 D49 0.10190 -0.00000 -0.00001 -0.00011 -0.00012 0.10178 D50 1.18428 -0.00000 -0.00000 -0.00009 -0.00009 1.18419 D51 -1.95746 -0.00000 -0.00001 -0.00010 -0.00011 -1.95757 D52 -0.93716 0.00000 -0.00001 -0.00006 -0.00007 -0.93723 D53 2.20428 0.00000 -0.00002 -0.00008 -0.00009 2.20419 D54 1.12637 0.00000 0.00001 0.00007 0.00008 1.12646 D55 -0.97295 -0.00000 0.00002 0.00006 0.00008 -0.97287 D56 -3.06715 0.00000 0.00002 0.00007 0.00009 -3.06707 D57 -1.04215 0.00000 0.00001 0.00008 0.00009 -1.04207 D58 -3.14148 0.00000 0.00001 0.00007 0.00009 -3.14139 D59 1.04751 0.00000 0.00001 0.00008 0.00009 1.04760 D60 -3.11333 0.00000 0.00002 0.00006 0.00008 -3.11325 D61 1.07053 -0.00000 0.00003 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0.00000 -0.00000 -0.00000 3.13994 D116 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D117 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13881 0.00000 0.00001 0.00001 0.00002 3.13883 D120 -0.00132 0.00000 0.00001 0.00001 0.00001 -0.00131 D121 0.00064 -0.00000 -0.00000 -0.00000 -0.00001 0.00063 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001191 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-8.128000D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746042 -1.565840 2.600180 2 9 0 -3.557302 -0.953169 1.730726 3 9 0 -6.923598 -0.956885 -1.511300 4 8 0 -0.782718 0.321289 -1.211277 5 7 0 -2.188893 1.985988 0.814230 6 7 0 1.564740 -1.041881 0.234387 7 7 0 -1.981017 2.728775 -0.293947 8 7 0 -3.803940 3.455566 0.809745 9 7 0 8.665208 0.764191 -1.745288 10 6 0 -1.503737 -0.182305 -0.113892 11 6 0 -0.863285 -1.543818 0.272731 12 6 0 -1.379819 0.813813 1.058563 13 6 0 -2.968554 -0.394475 -0.487018 14 6 0 -0.774407 -2.471631 -0.935569 15 6 0 0.493003 -1.361918 0.887366 16 6 0 -3.929554 -0.772128 0.443572 17 6 0 -3.407304 -0.214919 -1.796013 18 6 0 2.657799 -0.933177 1.062710 19 6 0 -5.260637 -0.967782 0.134904 20 6 0 -4.734181 -0.400826 -2.159056 21 6 0 -3.284323 2.422537 1.448396 22 6 0 2.398408 -1.180820 2.383451 23 6 0 -5.637434 -0.774436 -1.181951 24 6 0 3.955006 -0.572881 0.481266 25 6 0 -2.974577 3.597122 -0.248667 26 6 0 5.120905 -0.531490 1.253486 27 6 0 4.035154 -0.261876 -0.880050 28 6 0 6.332664 -0.187269 0.687187 29 6 0 5.242248 0.082978 -1.457971 30 6 0 6.399721 0.122493 -0.675416 31 6 0 7.649488 0.476683 -1.265523 32 1 0 -1.517010 -1.985164 1.025680 33 1 0 -0.337262 1.115040 1.143391 34 1 0 -1.703959 0.377418 1.998139 35 1 0 -0.100876 -2.048610 -1.676478 36 1 0 -1.755871 -2.607731 -1.386630 37 1 0 -0.394079 -3.445397 -0.632477 38 1 0 -1.025604 1.257691 -1.301778 39 1 0 -2.679413 0.071819 -2.540023 40 1 0 -5.971862 -1.256337 0.893113 41 1 0 -5.067349 -0.260656 -3.176340 42 1 0 -3.651867 1.969311 2.353758 43 1 0 3.073071 -1.159464 3.221753 44 1 0 -3.096426 4.356296 -1.002888 45 1 0 5.086744 -0.774678 2.305860 46 1 0 3.134746 -0.294059 -1.474842 47 1 0 7.228126 -0.158977 1.290707 48 1 0 5.295380 0.322405 -2.510126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432841 0.000000 3 F 8.723444 4.673617 0.000000 4 O 4.519465 4.240040 6.279662 0.000000 5 N 4.941553 3.369146 6.040366 2.975102 0.000000 6 N 2.557690 5.336873 8.666403 3.075506 4.857363 7 N 5.852909 4.487837 6.284516 2.841374 1.350187 8 N 7.008746 4.510652 5.881262 4.799584 2.183588 9 N 9.328736 12.822704 15.685271 9.473365 11.218531 10 C 3.787065 2.866003 5.650453 1.406317 2.456084 11 C 2.829742 3.119670 6.344655 2.384825 3.809198 12 C 3.543814 2.883653 6.361844 2.398183 1.445093 13 C 4.970021 2.361599 4.124056 2.411379 2.822715 14 C 3.953952 4.142385 6.359125 2.806507 4.993289 15 C 1.743371 4.157319 7.805359 2.977407 4.290267 16 C 5.209811 1.352077 3.580497 3.719767 3.282452 17 C 6.196917 3.606300 3.604983 2.741876 3.625174 18 C 2.533553 6.250930 9.921153 4.310668 5.663365 19 C 6.520388 2.334141 2.339989 4.850327 4.315304 20 C 7.351220 4.101284 2.349966 4.127202 4.584300 21 C 5.785984 3.398473 5.781403 4.212734 1.338920 22 C 1.710416 5.995694 10.105396 5.029708 5.790895 23 C 7.461876 3.583655 1.340141 4.976920 4.847382 24 C 3.971550 7.624994 11.066246 5.109821 6.663796 25 C 6.972454 4.996270 6.158571 4.057332 2.083939 26 C 4.692855 8.701543 12.365075 6.454073 7.743629 27 C 4.962921 8.058500 10.998899 4.864328 6.830977 28 C 6.063855 9.974317 13.459352 7.381833 8.795233 29 C 6.277185 9.416658 12.210322 6.034721 8.000388 30 C 6.748636 10.299945 13.393080 7.205144 8.913808 31 C 8.171483 11.688204 14.645490 8.433812 10.168438 32 H 2.788599 2.392675 6.060101 3.295889 4.033136 33 H 3.237731 3.871835 7.397303 2.524467 2.072543 34 H 3.184526 2.297140 6.429710 3.339489 2.055310 35 H 4.386358 4.975531 6.911490 2.509530 5.180871 36 H 4.820763 3.962403 5.426439 3.091429 5.112098 37 H 3.909307 4.669251 7.042701 3.830662 5.900361 38 H 5.131893 4.526972 6.303538 0.971613 2.522132 39 H 6.390411 4.478905 4.486604 2.329218 3.893028 40 H 6.938308 2.573638 2.603205 5.817609 4.982946 41 H 8.298627 5.180648 2.588968 4.749547 5.409027 42 H 5.647975 2.989649 5.848549 4.863894 2.123844 43 H 2.442654 6.799085 11.062379 6.059001 6.586221 44 H 7.925803 5.989613 6.567772 4.655958 3.121521 45 H 4.422020 8.664997 12.603660 6.929789 7.923455 46 H 4.891742 7.449402 10.080226 3.974248 6.227327 47 H 6.761020 10.823576 14.448502 8.406200 9.669962 48 H 7.097687 9.898580 12.326300 6.215327 8.356626 6 7 8 9 10 6 N 0.000000 7 N 5.202824 0.000000 8 N 7.027147 2.251535 0.000000 9 N 7.589312 10.922825 13.009663 0.000000 10 C 3.205576 2.955437 4.402062 10.342376 0.000000 11 C 2.479660 4.452583 5.824918 10.009570 1.553503 12 C 3.576772 2.420290 3.594041 10.429124 1.543457 13 C 4.635764 3.281341 4.147563 11.758834 1.526410 14 C 2.980703 5.376970 6.881558 10.011620 2.539308 15 C 1.295154 4.924434 6.455842 8.845119 2.526059 16 C 5.504888 4.073948 4.245381 12.875536 2.557977 17 C 5.433931 3.599420 4.518822 12.112257 2.540504 18 C 1.375760 6.063748 7.815314 6.845062 4.389372 19 C 6.826504 4.960278 4.705676 14.158532 3.846190 20 C 6.768746 4.566502 4.954885 13.456303 3.829649 21 C 6.081893 2.197305 1.320994 12.479624 3.520857 22 C 2.309282 6.452346 7.902009 7.752570 4.739250 23 C 7.344988 5.141052 5.022097 14.396190 4.310315 24 C 2.448322 6.836539 8.748573 5.378783 5.504965 25 C 6.508386 1.320317 1.352079 12.072695 4.057783 26 C 3.734351 7.966253 9.785008 4.820116 6.773296 27 C 2.820164 6.744022 8.838902 4.820669 5.592195 28 C 4.865027 8.864719 10.772001 3.501853 7.877241 29 C 4.201600 7.780151 9.917177 3.501894 6.883693 30 C 5.055744 8.784931 10.836502 2.586278 7.929241 31 C 6.448250 9.937933 12.015053 1.159535 9.248894 32 H 3.318601 4.917107 5.905778 10.904805 2.132862 33 H 3.015993 2.715145 4.196098 9.461080 2.150472 34 H 3.976132 3.295346 3.911163 11.030977 2.194096 35 H 2.727486 5.316929 7.084486 9.206564 2.809410 36 H 4.013233 5.451875 6.766256 10.958895 2.750658 37 H 3.219520 6.383837 7.831375 10.051351 3.485403 38 H 3.789157 2.023024 4.124116 9.713499 1.926985 39 H 5.191388 3.548525 4.892366 11.393481 2.707934 40 H 7.568374 5.763426 5.187376 15.009581 4.704439 41 H 7.498532 5.174005 5.594227 13.844903 4.699368 42 H 6.385296 3.221625 2.148501 13.037056 3.915765 43 H 3.348618 7.281646 8.626098 7.722949 5.747046 44 H 7.238621 2.096558 2.144185 12.320325 4.891408 45 H 4.094742 8.305807 9.958795 5.620082 7.045605 46 H 2.438364 6.058306 8.211236 5.637290 4.835307 47 H 5.828316 9.780519 11.619067 3.483490 8.844143 48 H 4.828177 7.977971 10.180170 3.483661 7.226663 11 12 13 14 15 11 C 0.000000 12 C 2.538260 0.000000 13 C 2.516021 2.524452 0.000000 14 C 1.526016 3.890659 3.054513 0.000000 15 C 1.500128 2.875861 3.848020 2.482113 0.000000 16 C 3.166496 3.065056 1.390014 3.839959 4.483728 17 C 3.538037 3.649327 1.392197 3.572850 4.871194 18 C 3.659916 4.399359 5.860692 4.259108 2.213799 19 C 4.437062 4.368978 2.443177 4.851158 5.816006 20 C 4.712096 4.804182 2.431706 4.633029 6.125997 21 C 4.793285 2.523311 3.432360 5.994651 5.376342 22 C 3.901993 4.473130 6.136954 4.769575 2.429328 23 C 5.049806 5.066529 2.783922 5.156568 6.496881 24 C 4.919566 5.542251 6.993217 5.289614 3.573927 25 C 5.581995 3.463945 3.998712 6.491713 6.156846 26 C 6.147945 6.641329 8.275716 6.581096 4.716050 27 C 5.192975 5.851262 7.015981 5.293201 4.108611 28 C 7.334418 7.786044 9.377332 7.639510 5.959992 29 C 6.551284 7.121716 8.281786 6.557368 5.490324 30 C 7.511780 8.000366 9.384420 7.633170 6.287693 31 C 8.883465 9.329707 10.682125 8.931038 7.696146 32 H 1.090448 2.802530 2.631639 2.152814 2.108962 33 H 2.846801 1.088513 3.443917 4.168618 2.624921 34 H 2.715679 1.085500 2.893272 4.193779 3.014257 35 H 2.153020 4.160482 3.517749 1.086985 2.719841 36 H 2.163816 4.222244 2.679254 1.088692 3.432280 37 H 2.157674 4.687448 3.994646 1.088455 2.727219 38 H 3.217743 2.427696 2.677413 3.755669 3.736424 39 H 3.717551 3.897348 2.125057 3.559839 4.885368 40 H 5.154132 5.039817 3.415762 5.642211 6.465730 41 H 5.587195 5.717234 3.413987 5.323421 6.974526 42 H 4.944587 2.859179 3.758246 6.230683 5.516098 43 H 4.933494 5.329300 7.130317 5.814481 3.485268 44 H 6.436261 4.443591 4.780408 7.212273 7.011064 45 H 6.334670 6.774622 8.534199 6.909386 4.843494 46 H 4.538740 5.294037 6.183539 4.507118 3.701237 47 H 8.271940 8.665849 10.353166 8.622367 6.853585 48 H 7.011150 7.585203 8.538120 6.864997 6.119045 16 17 18 19 20 16 C 0.000000 17 C 2.366215 0.000000 18 C 6.618345 6.743417 0.000000 19 C 1.380340 2.780304 7.972682 0.000000 20 C 2.749357 1.388151 8.081123 2.420920 0.000000 21 C 3.410554 4.183000 6.835086 4.138277 4.804912 22 C 6.631234 7.218530 1.368564 7.985131 8.492149 23 C 2.357792 2.379834 8.595033 1.383281 1.382094 24 C 7.887167 7.714774 1.466504 9.230601 9.083109 25 C 4.525652 4.136809 7.346222 5.119722 4.767534 26 C 9.089812 9.062561 2.502926 10.450742 10.430016 27 C 8.090050 7.498758 2.474282 9.377642 8.863205 28 C 10.281757 10.051568 3.768558 11.632663 11.428988 29 C 9.405797 8.661279 3.750437 10.674828 10.012728 30 C 10.428155 9.876605 4.258815 11.739220 11.244502 31 C 11.770928 11.091094 5.685537 13.065949 12.446834 32 H 2.762367 3.830004 4.305471 3.980363 4.796130 33 H 4.117732 4.453543 3.629338 5.440112 5.704113 34 H 2.948120 4.200933 4.649475 4.234521 5.202902 35 H 4.558815 3.782748 4.044457 5.574265 4.941213 36 H 3.382894 2.936047 5.318259 4.157870 3.786476 37 H 4.561121 4.568296 4.301031 5.514602 5.516913 38 H 3.949600 2.843474 4.894708 4.995227 4.152006 39 H 3.343193 1.079627 6.517326 3.859887 2.142569 40 H 2.146525 3.859134 8.637376 1.078881 3.402865 41 H 3.828831 2.159432 8.837407 3.391420 1.079590 42 H 3.352822 4.695879 7.064215 4.017210 5.210993 43 H 7.543545 8.250176 2.210231 8.889098 9.512193 44 H 5.393244 4.649914 8.084326 5.858685 5.162284 45 H 9.206615 9.449209 2.733188 10.574433 10.794712 46 H 7.335748 6.550407 2.659910 8.574827 7.899339 47 H 11.206579 11.074445 4.641040 12.568184 12.452154 48 H 9.747910 8.748450 4.615027 10.958570 10.061730 21 22 23 24 25 21 C 0.000000 22 C 6.793522 0.000000 23 C 4.761984 8.800681 0.000000 24 C 7.894033 2.531975 9.737649 0.000000 25 C 2.087011 7.656745 5.203109 8.120396 0.000000 26 C 8.911348 3.018351 11.033233 1.399056 9.210794 27 C 8.136491 3.764816 9.690863 1.398689 8.026633 28 C 9.993847 4.398048 12.129373 2.417511 10.090697 29 C 9.307143 4.943798 10.916905 2.418219 9.018194 30 C 10.177500 5.202481 12.081149 2.792507 10.006629 31 C 11.432407 6.605768 13.345957 4.219248 11.119437 32 H 4.767590 4.221494 4.828808 5.677489 5.908500 33 H 3.238479 3.780558 6.088444 4.659512 3.879946 34 H 2.642401 4.405222 5.187674 5.935305 4.126633 35 H 6.315879 4.845875 5.702767 4.825330 6.493927 36 H 5.973034 5.788577 4.297603 6.343797 6.424982 37 H 6.864123 4.692773 5.910052 5.329757 7.510216 38 H 3.744614 5.590269 5.041118 5.597920 3.221875 39 H 4.668970 7.182894 3.363093 7.318425 4.214878 40 H 4.589698 8.502249 2.156377 9.958888 5.817512 41 H 5.636212 9.353904 2.136950 9.740557 5.275739 42 H 1.077118 6.821293 4.896107 8.236108 3.143423 43 H 7.509460 1.076279 9.767996 2.938053 8.440555 44 H 3.127862 8.504125 5.728280 8.730531 1.077052 45 H 9.001789 2.719949 11.277093 2.156548 9.519618 46 H 7.558417 4.026781 8.790204 2.139375 7.346334 47 H 10.825926 5.056128 13.115466 3.397032 10.980578 48 H 9.679450 5.882111 11.067679 3.398023 9.177699 26 27 28 29 30 26 C 0.000000 27 C 2.409051 0.000000 28 C 1.381138 2.782149 0.000000 29 C 2.782857 1.382024 2.421517 0.000000 30 C 2.404938 2.404328 1.398977 1.397747 0.000000 31 C 3.708848 3.709106 2.447026 2.446803 1.426742 32 H 6.799043 6.117848 8.060049 7.492216 8.367233 33 H 5.702173 5.010812 6.811171 6.242048 7.048415 34 H 6.925272 6.452138 8.162400 7.764095 8.537126 35 H 6.176839 4.575310 7.102249 5.756769 6.926296 36 H 7.653172 6.268622 8.693891 7.497911 8.629810 37 H 6.516346 5.460238 7.589861 6.700675 7.673813 38 H 6.892758 5.300774 7.758092 6.378895 7.537669 39 H 8.694806 6.924758 9.575988 7.995228 9.268765 40 H 11.122264 10.211437 12.352598 11.535928 12.546615 41 H 11.112931 9.387679 12.037131 10.457470 11.742876 42 H 9.188370 8.632845 10.349839 9.858641 10.659318 43 H 2.908961 4.307675 4.241949 5.305545 5.281851 44 H 9.823757 8.497178 10.602267 9.380928 10.402362 45 H 1.080647 3.393941 2.125433 3.863441 3.378881 46 H 3.383042 1.079605 3.861664 2.141029 3.387131 47 H 2.140217 3.862362 1.080226 3.399630 2.152003 48 H 3.863205 2.141658 3.399784 1.080360 2.150742 31 32 33 34 35 31 C 0.000000 32 H 9.763964 0.000000 33 H 8.366513 3.319176 0.000000 34 H 9.906983 2.561722 1.772722 0.000000 35 H 8.161748 3.051413 4.244552 4.685968 0.000000 36 H 9.898942 2.502776 4.719373 4.513366 1.770773 37 H 8.971200 2.478455 4.894336 4.821809 1.768309 38 H 8.710253 4.021772 2.544212 3.482025 3.453570 39 H 10.415107 4.277453 4.487931 4.651862 3.448302 40 H 13.899793 4.516024 6.118398 4.701621 6.457474 41 H 12.880716 5.765051 6.551820 6.204416 5.487461 42 H 11.960258 4.686073 3.630616 2.540657 6.707908 43 H 6.614848 5.154935 4.596012 5.165196 5.903997 44 H 11.427818 6.842788 4.767099 5.174611 7.102807 45 H 4.570376 6.834743 5.860223 6.894611 6.662831 46 H 4.584839 5.545384 4.571165 5.993792 3.686239 47 H 2.667568 8.937707 7.673325 8.976097 8.129524 48 H 2.667332 8.014702 6.760408 8.325757 5.952836 36 37 38 39 40 36 H 0.000000 37 H 1.767741 0.000000 38 H 3.934714 4.792266 0.000000 39 H 3.059940 4.607851 2.382148 0.000000 40 H 4.979767 6.183128 5.966855 4.938689 0.000000 41 H 4.435957 6.201070 4.706917 2.493527 4.286020 42 H 6.207626 6.989267 4.557039 5.338094 4.233282 43 H 6.830326 5.665837 6.565371 8.234391 9.340384 44 H 7.102254 8.264762 3.738849 4.570933 6.585181 45 H 7.988489 6.768013 7.382843 9.193059 11.158881 46 H 5.411007 4.805530 4.443691 5.922240 9.458515 47 H 9.689000 8.520399 8.766526 10.624833 13.251489 48 H 7.718036 7.077559 6.503053 7.978785 11.875403 41 42 43 44 45 41 H 0.000000 42 H 6.128486 0.000000 43 H 10.392781 7.467760 0.000000 44 H 5.470345 4.156114 9.291603 0.000000 45 H 11.550946 9.159427 2.245396 10.209749 0.000000 46 H 8.376788 8.114132 4.776058 7.789483 4.281939 47 H 13.082185 11.137052 4.689819 11.499766 2.448498 48 H 10.400479 10.316147 6.323688 9.432203 4.943767 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473899 4.291102 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900099 0.0620559 0.0603314 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5058448729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4660282240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000004 0.000000 0.000015 Rot= 1.000000 0.000006 -0.000001 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2278 2025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1669. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1456 484. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000004240 -0.000008276 0.000002170 2 9 -0.000000307 -0.000002400 -0.000001938 3 9 0.000003986 0.000000152 0.000001606 4 8 -0.000001723 0.000001537 0.000004475 5 7 0.000008485 -0.000005050 0.000000183 6 7 -0.000000240 -0.000001532 -0.000005716 7 7 0.000004659 0.000000711 0.000006328 8 7 -0.000003754 -0.000001193 0.000008381 9 7 0.000002831 0.000006481 -0.000003765 10 6 0.000001597 0.000005735 -0.000003000 11 6 0.000000300 -0.000003355 0.000001722 12 6 -0.000006132 0.000000431 -0.000002480 13 6 -0.000000066 0.000000018 0.000002844 14 6 0.000001069 0.000000828 -0.000006340 15 6 -0.000001751 0.000001957 -0.000000642 16 6 -0.000004747 -0.000003047 0.000001102 17 6 -0.000001914 0.000001541 -0.000002361 18 6 -0.000001435 -0.000005672 -0.000001416 19 6 0.000008463 -0.000001107 0.000004232 20 6 0.000000268 0.000002146 0.000000483 21 6 -0.000008811 -0.000000515 0.000002854 22 6 -0.000000174 0.000003955 -0.000002976 23 6 -0.000006694 -0.000000413 -0.000006526 24 6 0.000002241 0.000000402 0.000002041 25 6 -0.000003502 -0.000004762 0.000003786 26 6 -0.000000423 -0.000001109 0.000001798 27 6 0.000001163 0.000003557 -0.000005727 28 6 0.000003923 0.000000960 0.000002382 29 6 -0.000003727 0.000003755 -0.000003232 30 6 -0.000000426 0.000003711 -0.000003727 31 6 -0.000005239 0.000001084 0.000008343 32 1 0.000001949 -0.000002252 -0.000004665 33 1 -0.000001356 -0.000000852 0.000002027 34 1 0.000002458 -0.000003638 -0.000000304 35 1 0.000000988 0.000001403 -0.000002671 36 1 0.000001522 0.000002067 -0.000002219 37 1 0.000000433 0.000001472 -0.000003681 38 1 0.000000245 0.000000115 0.000003278 39 1 -0.000000836 0.000002618 0.000000621 40 1 -0.000001340 -0.000003208 -0.000001577 41 1 0.000000366 0.000002766 -0.000000644 42 1 0.000002375 -0.000004499 0.000003278 43 1 0.000000630 -0.000003571 -0.000001179 44 1 -0.000000520 -0.000000148 0.000006139 45 1 0.000000507 -0.000001034 -0.000002698 46 1 0.000001493 0.000003180 -0.000000129 47 1 -0.000000406 0.000000217 -0.000000459 48 1 -0.000000667 0.000004833 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008811 RMS 0.000003324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006188 RMS 0.000001750 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= -8.38D-09 DEPred=-8.13D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.86D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00080 0.00246 0.00408 0.00602 0.00705 Eigenvalues --- 0.00968 0.00989 0.01291 0.01363 0.01591 Eigenvalues --- 0.01785 0.01852 0.01907 0.02108 0.02117 Eigenvalues --- 0.02180 0.02187 0.02200 0.02223 0.02226 Eigenvalues --- 0.02233 0.02240 0.02255 0.02260 0.02285 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02371 Eigenvalues --- 0.02439 0.02446 0.02536 0.02766 0.03274 Eigenvalues --- 0.03804 0.03978 0.04954 0.05078 0.05564 Eigenvalues --- 0.05675 0.05747 0.05902 0.06140 0.06326 Eigenvalues --- 0.07274 0.07491 0.08205 0.09248 0.12683 Eigenvalues --- 0.15356 0.15636 0.15971 0.15985 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16015 0.16038 0.16065 0.16618 0.16923 Eigenvalues --- 0.18170 0.19033 0.19795 0.21994 0.22334 Eigenvalues --- 0.22770 0.23017 0.23316 0.23552 0.24014 Eigenvalues --- 0.24184 0.24596 0.24658 0.24945 0.25005 Eigenvalues --- 0.25050 0.25312 0.25768 0.25971 0.27583 Eigenvalues --- 0.28117 0.28901 0.29391 0.29725 0.30679 Eigenvalues --- 0.31787 0.32653 0.33618 0.34624 0.34939 Eigenvalues --- 0.34974 0.35022 0.35237 0.35280 0.35877 Eigenvalues --- 0.35934 0.35945 0.35980 0.36027 0.36060 Eigenvalues --- 0.36154 0.36234 0.36348 0.36491 0.36548 Eigenvalues --- 0.37564 0.40882 0.41436 0.42173 0.42898 Eigenvalues --- 0.43490 0.45095 0.46080 0.46481 0.47026 Eigenvalues --- 0.47083 0.47378 0.48021 0.48120 0.48257 Eigenvalues --- 0.48652 0.49457 0.50157 0.50908 0.52667 Eigenvalues --- 0.53372 0.53721 0.55626 0.57446 0.61394 Eigenvalues --- 0.65355 0.65781 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.88880496D-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: 1.50090 -0.50090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019647 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29449 0.00000 -0.00001 0.00001 -0.00000 3.29449 R2 3.23222 -0.00000 0.00001 -0.00000 0.00001 3.23223 R3 2.55506 -0.00000 -0.00001 -0.00000 -0.00001 2.55505 R4 2.53250 -0.00000 -0.00000 -0.00001 -0.00001 2.53249 R5 2.65755 -0.00000 -0.00000 -0.00001 -0.00001 2.65755 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 0.00000 2.55148 R8 2.73083 -0.00001 -0.00001 -0.00001 -0.00002 2.73081 R9 2.53019 0.00000 0.00000 0.00001 0.00001 2.53020 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 -0.00000 -0.00000 -0.00001 2.59980 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49632 -0.00000 -0.00000 -0.00000 -0.00001 2.49631 R14 2.55506 0.00000 -0.00000 0.00000 0.00000 2.55506 R15 2.19120 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93569 0.00001 -0.00000 0.00001 0.00001 2.93570 R17 2.91671 -0.00000 0.00001 -0.00001 -0.00000 2.91671 R18 2.88450 0.00000 0.00001 0.00000 0.00002 2.88451 R19 2.88375 0.00000 0.00001 0.00000 0.00001 2.88376 R20 2.83483 0.00000 0.00001 -0.00000 0.00001 2.83484 R21 2.06065 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05130 -0.00000 -0.00000 -0.00000 -0.00001 2.05129 R24 2.62675 0.00000 0.00001 0.00000 0.00001 2.62676 R25 2.63087 0.00000 -0.00000 0.00000 -0.00000 2.63087 R26 2.05410 0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05733 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60846 -0.00000 -0.00001 -0.00000 -0.00001 2.60845 R30 2.62323 -0.00000 0.00001 0.00000 0.00001 2.62323 R31 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77129 0.00000 0.00001 0.00000 0.00001 2.77130 R34 2.61402 0.00000 0.00001 0.00001 0.00002 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 0.00000 -0.00001 -0.00000 -0.00001 2.61177 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 -0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64314 0.00000 0.00001 0.00000 0.00001 2.64315 R42 2.03533 -0.00000 -0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R44 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 R45 2.61165 -0.00000 -0.00000 -0.00000 -0.00001 2.61164 R46 2.04016 -0.00000 -0.00000 -0.00000 -0.00001 2.04015 R47 2.64368 0.00000 0.00001 0.00000 0.00001 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 0.00000 2.04133 R49 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04159 R51 2.69615 -0.00000 -0.00001 -0.00000 -0.00001 2.69614 A1 1.56019 -0.00000 0.00001 -0.00000 0.00000 1.56019 A2 1.86464 -0.00000 -0.00001 0.00000 -0.00001 1.86464 A3 2.09302 -0.00000 0.00000 -0.00001 -0.00000 2.09302 A4 1.91276 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26848 -0.00000 -0.00002 -0.00000 -0.00002 2.26846 A6 1.95350 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 -0.00000 -0.00001 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87200 -0.00000 -0.00001 0.00001 0.00000 1.87201 A10 1.89704 -0.00000 0.00001 -0.00002 -0.00000 1.89704 A11 1.92948 0.00000 0.00001 0.00000 0.00001 1.92949 A12 1.92141 0.00000 -0.00001 0.00002 0.00001 1.92142 A13 1.91202 -0.00000 0.00000 -0.00000 0.00000 1.91202 A14 1.93098 -0.00000 -0.00001 -0.00001 -0.00002 1.93095 A15 1.93886 -0.00000 -0.00000 -0.00001 -0.00001 1.93885 A16 1.94812 0.00000 0.00000 0.00001 0.00001 1.94813 A17 1.85398 -0.00000 0.00001 0.00001 0.00001 1.85399 A18 1.92355 -0.00000 -0.00000 -0.00001 -0.00001 1.92354 A19 1.91301 0.00000 -0.00001 -0.00000 -0.00001 1.91300 A20 1.88408 0.00000 0.00000 0.00000 0.00001 1.88409 A21 1.92848 -0.00001 0.00001 -0.00003 -0.00001 1.92847 A22 1.90175 0.00000 0.00000 -0.00000 0.00000 1.90175 A23 1.88101 0.00000 0.00000 0.00002 0.00002 1.88103 A24 1.89093 0.00000 0.00002 0.00001 0.00002 1.89095 A25 1.95420 0.00000 -0.00003 0.00000 -0.00003 1.95418 A26 1.90689 -0.00000 -0.00000 -0.00000 -0.00000 1.90689 A27 2.13835 0.00000 -0.00000 0.00000 0.00000 2.13836 A28 2.11104 -0.00000 -0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 0.00000 2.03379 A30 1.91684 0.00000 -0.00000 0.00000 0.00000 1.91684 A31 1.93003 -0.00000 -0.00001 -0.00000 -0.00001 1.93002 A32 1.92176 -0.00000 -0.00000 -0.00001 -0.00001 1.92175 A33 1.90165 0.00000 0.00000 0.00000 0.00001 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89807 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 -0.00000 0.00000 0.00000 1.98683 A37 2.11716 0.00000 0.00000 0.00001 0.00001 2.11717 A38 2.17918 -0.00000 -0.00000 -0.00001 -0.00002 2.17917 A39 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 -0.00000 0.00000 0.00000 0.00001 2.04812 A41 2.15975 -0.00000 -0.00001 -0.00000 -0.00001 2.15974 A42 2.12924 0.00000 0.00000 0.00000 0.00001 2.12925 A43 2.05978 -0.00000 -0.00000 -0.00000 -0.00001 2.05978 A44 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A45 2.00001 0.00000 0.00000 0.00000 0.00001 2.00002 A46 2.07543 0.00000 0.00001 0.00001 0.00002 2.07545 A47 2.20774 -0.00000 -0.00001 -0.00001 -0.00002 2.20772 A48 2.04400 0.00000 0.00001 0.00001 0.00001 2.04401 A49 2.11351 0.00000 0.00000 0.00001 0.00001 2.11352 A50 2.12568 -0.00000 -0.00001 -0.00001 -0.00002 2.12565 A51 2.06690 -0.00000 -0.00000 -0.00000 -0.00001 2.06689 A52 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09391 0.00000 0.00000 0.00000 0.00001 2.09392 A54 1.92602 0.00000 -0.00000 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3.13994 -0.00000 -0.00000 -0.00000 -0.00001 3.13994 D116 -0.00102 -0.00000 -0.00000 -0.00000 -0.00001 -0.00103 D117 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00001 0.00000 0.00001 3.13884 D120 -0.00131 0.00000 0.00001 -0.00000 0.00000 -0.00130 D121 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00145 -0.00000 -0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001017 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-3.281521D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746083 -1.565697 2.600170 2 9 0 -3.557287 -0.953274 1.730722 3 9 0 -6.923589 -0.956860 -1.511285 4 8 0 -0.782727 0.321460 -1.211209 5 7 0 -2.188996 1.985992 0.814337 6 7 0 1.564797 -1.041893 0.234346 7 7 0 -1.981134 2.728830 -0.293809 8 7 0 -3.804321 3.455263 0.809696 9 7 0 8.665337 0.763897 -1.745345 10 6 0 -1.503735 -0.182214 -0.113859 11 6 0 -0.863244 -1.543730 0.272704 12 6 0 -1.379869 0.813860 1.058639 13 6 0 -2.968558 -0.394404 -0.486988 14 6 0 -0.774330 -2.471474 -0.935654 15 6 0 0.493044 -1.361836 0.887351 16 6 0 -3.929545 -0.772157 0.443584 17 6 0 -3.407322 -0.214757 -1.795966 18 6 0 2.657850 -0.933148 1.062668 19 6 0 -5.260615 -0.967823 0.134899 20 6 0 -4.734197 -0.400674 -2.159024 21 6 0 -3.284568 2.422344 1.448406 22 6 0 2.398444 -1.180648 2.383433 23 6 0 -5.637431 -0.774390 -1.181947 24 6 0 3.955084 -0.572923 0.481225 25 6 0 -2.974889 3.596962 -0.248643 26 6 0 5.120929 -0.531352 1.253516 27 6 0 4.035305 -0.262159 -0.880150 28 6 0 6.332714 -0.187200 0.687233 29 6 0 5.242422 0.082627 -1.458053 30 6 0 6.399844 0.122315 -0.675427 31 6 0 7.649633 0.476436 -1.265516 32 1 0 -1.516961 -1.985149 1.025616 33 1 0 -0.337331 1.115141 1.143504 34 1 0 -1.703996 0.377388 1.998180 35 1 0 -0.100730 -2.048440 -1.676492 36 1 0 -1.755773 -2.607498 -1.386778 37 1 0 -0.394068 -3.445272 -0.632589 38 1 0 -1.025628 1.257863 -1.301644 39 1 0 -2.679441 0.072062 -2.539953 40 1 0 -5.971844 -1.256458 0.893075 41 1 0 -5.067367 -0.260432 -3.176299 42 1 0 -3.652096 1.969064 2.353747 43 1 0 3.073108 -1.159234 3.221733 44 1 0 -3.096795 4.356110 -1.002882 45 1 0 5.086702 -0.774331 2.305935 46 1 0 3.134935 -0.294471 -1.474986 47 1 0 7.228137 -0.158764 1.290803 48 1 0 5.295617 0.321866 -2.510248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432832 0.000000 3 F 8.723452 4.673608 0.000000 4 O 4.519428 4.240057 6.279676 0.000000 5 N 4.941496 3.369164 6.040304 2.975079 0.000000 6 N 2.557692 5.336922 8.666438 3.075586 4.857513 7 N 5.852845 4.487859 6.284459 2.841344 1.350187 8 N 7.008710 4.510490 5.880784 4.799459 2.183588 9 N 9.328725 12.822803 15.685357 9.473488 11.218825 10 C 3.787039 2.866023 5.650460 1.406313 2.456063 11 C 2.829755 3.119667 6.344669 2.384830 3.809189 12 C 3.543767 2.883680 6.361823 2.398175 1.445082 13 C 4.970013 2.361604 4.124053 2.411392 2.822667 14 C 3.954003 4.142383 6.359151 2.806506 4.993270 15 C 1.743370 4.157328 7.805377 2.977420 4.290293 16 C 5.209805 1.352074 3.580493 3.719785 3.282431 17 C 6.196921 3.606303 3.604982 2.741891 3.625092 18 C 2.533552 6.250970 9.921178 4.310699 5.663476 19 C 6.520386 2.334135 2.339984 4.850333 4.315264 20 C 7.351237 4.101294 2.349968 4.127220 4.584223 21 C 5.785946 3.398364 5.781113 4.212656 1.338926 22 C 1.710420 5.995704 10.105406 5.029675 5.790879 23 C 7.461892 3.583663 1.340135 4.976936 4.847325 24 C 3.971551 7.625066 11.066302 5.109903 6.663987 25 C 6.972404 4.996171 6.158230 4.057218 2.083934 26 C 4.692827 8.701562 12.365097 6.454093 7.743701 27 C 4.962945 8.058644 10.999013 4.864529 6.831353 28 C 6.063829 9.974360 13.459399 7.381891 8.795365 29 C 6.277198 9.416807 12.210455 6.034932 8.000783 30 C 6.748624 10.300043 13.393175 7.205279 8.914082 31 C 8.171465 11.688309 14.645599 8.433960 10.168735 32 H 2.788643 2.392670 6.060105 3.295896 4.033142 33 H 3.237677 3.871858 7.397290 2.524476 2.072533 34 H 3.184471 2.297147 6.429674 3.339467 2.055314 35 H 4.386339 4.975568 6.911602 2.509588 5.180899 36 H 4.820829 3.962413 5.426457 3.091348 5.112019 37 H 3.909410 4.669181 7.042653 3.830682 5.900338 38 H 5.131823 4.526993 6.303562 0.971612 2.522097 39 H 6.390410 4.478905 4.486606 2.329223 3.892933 40 H 6.938324 2.573646 2.603176 5.817625 4.982932 41 H 8.298645 5.180659 2.588985 4.749560 5.408939 42 H 5.647941 2.989517 5.848262 4.863824 2.123848 43 H 2.442662 6.799093 11.062385 6.058951 6.586177 44 H 7.925748 5.989507 6.567380 4.655825 3.121513 45 H 4.421969 8.664954 12.603634 6.929737 7.923385 46 H 4.891782 7.449592 10.080376 3.974547 6.227821 47 H 6.760986 10.823592 14.448530 8.406226 9.670025 48 H 7.097713 9.898774 12.326479 6.215608 8.357130 6 7 8 9 10 6 N 0.000000 7 N 5.202973 0.000000 8 N 7.027295 2.251542 0.000000 9 N 7.589317 10.923153 13.010153 0.000000 10 C 3.205649 2.955414 4.401919 10.342481 0.000000 11 C 2.479656 4.452571 5.824795 10.009572 1.553508 12 C 3.576917 2.420278 3.594017 10.429333 1.543456 13 C 4.635825 3.281298 4.147267 11.758939 1.526419 14 C 2.980623 5.376942 6.881374 10.011520 2.539309 15 C 1.295157 4.924454 6.455836 8.845123 2.526075 16 C 5.504937 4.073937 4.245091 12.875634 2.557993 17 C 5.433994 3.599332 4.518421 12.112367 2.540509 18 C 1.375757 6.063851 7.815485 6.845057 4.389409 19 C 6.826537 4.960245 4.705299 14.158613 3.846193 20 C 6.768804 4.566419 4.954414 13.456406 3.829662 21 C 6.082040 2.197314 1.320991 12.480013 3.520760 22 C 2.309285 6.452314 7.902065 7.752549 4.739235 23 C 7.345034 5.140997 5.021643 14.396282 4.310328 24 C 2.448337 6.836734 8.748860 5.378772 5.505042 25 C 6.508533 1.320319 1.352079 12.073162 4.057663 26 C 3.734359 7.966323 9.785202 4.820132 6.773315 27 C 2.820195 6.744431 8.839374 4.820639 5.592366 28 C 4.865043 8.864860 10.772280 3.501879 7.877291 29 C 4.201630 7.780593 9.917708 3.501859 6.883868 30 C 5.055764 8.785234 10.836933 2.586274 7.929354 31 C 6.448267 9.938268 12.015531 1.159537 9.249016 32 H 3.318594 4.917108 5.905653 10.904801 2.132875 33 H 3.016199 2.715134 4.196144 9.461335 2.150486 34 H 3.976238 3.295346 3.911161 11.031158 2.194075 35 H 2.727346 5.316958 7.084381 9.206406 2.809456 36 H 4.013146 5.451768 6.765953 10.958760 2.750609 37 H 3.219465 6.383815 7.831182 10.051276 3.485398 38 H 3.789254 2.022985 4.124010 9.713685 1.926977 39 H 5.191453 3.548410 4.891989 11.393596 2.707928 40 H 7.568415 5.763417 5.187044 15.009669 4.704456 41 H 7.498585 5.173903 5.593731 13.845001 4.699376 42 H 6.385428 3.221632 2.148501 13.037414 3.915677 43 H 3.348619 7.281582 8.626154 7.722910 5.747019 44 H 7.238757 2.096550 2.144191 12.320836 4.891276 45 H 4.094739 8.305728 9.958840 5.620111 7.045557 46 H 2.438399 6.058852 8.211794 5.637250 4.835549 47 H 5.828331 9.780586 11.619285 3.483539 8.844163 48 H 4.828215 7.978545 10.180819 3.483602 7.226893 11 12 13 14 15 11 C 0.000000 12 C 2.538272 0.000000 13 C 2.516035 2.524440 0.000000 14 C 1.526022 3.890668 3.054531 0.000000 15 C 1.500131 2.875899 3.848041 2.482112 0.000000 16 C 3.166501 3.065060 1.390021 3.839969 4.483743 17 C 3.538065 3.649300 1.392196 3.572892 4.871225 18 C 3.659912 4.399457 5.860729 4.259060 2.213796 19 C 4.437063 4.368968 2.443169 4.851165 5.816014 20 C 4.712129 4.804161 2.431712 4.633076 6.126033 21 C 4.793206 2.523295 3.432154 5.994538 5.376351 22 C 3.902002 4.473119 6.136955 4.769598 2.429330 23 C 5.049827 5.066517 2.783925 5.156598 6.496908 24 C 4.919576 5.542409 6.993291 5.289555 3.573939 25 C 5.581896 3.463919 3.998481 6.491561 6.156843 26 C 6.147945 6.641381 8.275743 6.581080 4.716047 27 C 5.193003 5.851565 7.016136 5.293084 4.108644 28 C 7.334427 7.786141 9.377387 7.639485 5.959997 29 C 6.551314 7.122021 8.281952 6.557258 5.490354 30 C 7.511797 8.000571 9.384533 7.633100 6.287707 31 C 8.883483 9.329923 10.682250 8.930965 7.696158 32 H 1.090446 2.802559 2.631649 2.152810 2.108970 33 H 2.846836 1.088512 3.443920 4.168653 2.624986 34 H 2.715663 1.085497 2.893240 4.193766 3.014270 35 H 2.153027 4.160516 3.517839 1.086984 2.719794 36 H 2.163814 4.222210 2.679227 1.088690 3.432275 37 H 2.157671 4.687458 3.994622 1.088453 2.727250 38 H 3.217742 2.427665 2.677429 3.755670 3.736426 39 H 3.717579 3.897309 2.125051 3.559887 4.885400 40 H 5.154142 5.039827 3.415763 5.642222 6.465749 41 H 5.587229 5.717206 3.413992 5.323473 6.974562 42 H 4.944508 2.859164 3.758055 6.230575 5.516103 43 H 4.933505 5.329266 7.130309 5.814518 3.485272 44 H 6.436146 4.443561 4.780164 7.212091 7.011050 45 H 6.334655 6.774558 8.534165 6.909405 4.843474 46 H 4.538778 5.294441 6.183749 4.506947 3.701282 47 H 8.271947 8.665891 10.353196 8.622367 6.853586 48 H 7.011194 7.585587 8.538338 6.864864 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366220 0.000000 18 C 6.618380 6.743455 0.000000 19 C 1.380332 2.780295 7.972706 0.000000 20 C 2.749370 1.388155 8.081162 2.420921 0.000000 21 C 3.410351 4.182740 6.835236 4.138031 4.804624 22 C 6.631239 7.218535 1.368564 7.985135 8.492164 23 C 2.357802 2.379830 8.595067 1.383290 1.382091 24 C 7.887236 7.714850 1.466511 9.230655 9.083181 25 C 4.525456 4.136473 7.346372 5.119465 4.767160 26 C 9.089833 9.062596 2.502923 10.450754 10.430054 27 C 8.090192 7.498911 2.474298 9.377761 8.863344 28 C 10.281804 10.051634 3.768556 11.632700 11.429054 29 C 9.405949 8.661449 3.750447 10.674958 10.012885 30 C 10.428257 9.876727 4.258814 11.739306 11.244618 31 C 11.771040 11.091230 5.685532 13.066046 12.446965 32 H 2.762368 3.830024 4.305476 3.980361 4.796155 33 H 4.117740 4.453533 3.629481 5.440105 5.704106 34 H 2.948099 4.200892 4.649558 4.234495 5.202869 35 H 4.558886 3.782885 4.044334 5.574341 4.941354 36 H 3.382897 2.936028 5.318204 4.157878 3.786482 37 H 4.561064 4.568302 4.301031 5.514533 5.516911 38 H 3.949625 2.843489 4.894743 4.995243 4.152027 39 H 3.343196 1.079626 6.517361 3.859877 2.142571 40 H 2.146526 3.859126 8.637413 1.078883 3.402859 41 H 3.828845 2.159434 8.837441 3.391427 1.079591 42 H 3.352609 4.695647 7.064357 4.016955 5.210730 43 H 7.543546 8.250170 2.210230 8.889101 9.512201 44 H 5.393037 4.649541 8.084472 5.858406 5.161854 45 H 9.206578 9.449188 2.733177 10.574393 10.794699 46 H 7.335937 6.550611 2.659926 8.574986 7.899520 47 H 11.206601 11.074487 4.641039 12.568198 12.452199 48 H 9.748109 8.748675 4.615042 10.958747 10.061938 21 22 23 24 25 21 C 0.000000 22 C 6.793560 0.000000 23 C 4.761705 8.800697 0.000000 24 C 7.894277 2.531966 9.737714 0.000000 25 C 2.087009 7.656768 5.202779 8.120663 0.000000 26 C 8.911491 3.018315 11.033262 1.399056 9.210957 27 C 8.136907 3.764825 9.690989 1.398696 8.027106 28 C 9.994058 4.398012 12.129427 2.417508 10.090947 29 C 9.307596 4.943793 10.917047 2.418219 9.018727 30 C 10.177850 5.202455 12.081251 2.792499 10.007044 31 C 11.432790 6.605736 13.346071 4.219236 11.119900 32 H 4.767513 4.221527 4.828825 5.677501 5.908406 33 H 3.238510 3.780548 6.088441 4.659721 3.879977 34 H 2.642405 4.405214 5.187650 5.935438 4.126626 35 H 6.315830 4.845816 5.702879 4.825196 6.493851 36 H 5.972838 5.788602 4.297617 6.343722 6.424712 37 H 6.863997 4.692871 5.910014 5.329736 7.510068 38 H 3.744542 5.590206 5.041142 5.598025 3.221772 39 H 4.668727 7.182892 3.363089 7.318500 4.214536 40 H 4.589491 8.502273 2.156372 9.958952 5.817297 41 H 5.635917 9.353917 2.136952 9.740624 5.275332 42 H 1.077118 6.821335 4.895838 8.236336 3.143421 43 H 7.509489 1.076279 9.768008 2.938032 8.440567 44 H 3.127862 8.504144 5.727907 8.730803 1.077052 45 H 9.001791 2.719895 11.277072 2.156546 9.519628 46 H 7.558923 4.026801 8.790369 2.139379 7.346912 47 H 10.826076 5.056087 13.115499 3.397031 10.980761 48 H 9.680006 5.882115 11.067868 3.398027 9.178365 26 27 28 29 30 26 C 0.000000 27 C 2.409061 0.000000 28 C 1.381137 2.782157 0.000000 29 C 2.782865 1.382021 2.421527 0.000000 30 C 2.404937 2.404324 1.398981 1.397749 0.000000 31 C 3.708841 3.709097 2.447022 2.446798 1.426738 32 H 6.799048 6.117866 8.060057 7.492234 8.367242 33 H 5.702249 5.011195 6.811297 6.242422 7.048669 34 H 6.925311 6.452393 8.162478 7.764352 8.537298 35 H 6.176749 4.575122 7.102155 5.756600 6.926165 36 H 7.653141 6.268482 8.693847 7.497772 8.629715 37 H 6.516404 5.460113 7.589898 6.700558 7.673770 38 H 6.892771 5.301053 7.758159 6.379192 7.537854 39 H 8.694843 6.924916 9.576057 7.995407 9.268894 40 H 11.122289 10.211561 12.352644 11.536061 12.546707 41 H 11.112968 9.387808 12.037196 10.457620 11.742989 42 H 9.188501 8.633225 10.350032 9.859053 10.659637 43 H 2.908898 4.307669 4.241883 5.305520 5.281799 44 H 9.823930 8.497665 10.602537 9.381491 10.402807 45 H 1.080646 3.393949 2.125433 3.863448 3.378880 46 H 3.383048 1.079602 3.861669 2.141026 3.387128 47 H 2.140219 3.862371 1.080226 3.399639 2.152008 48 H 3.863213 2.141657 3.399795 1.080361 2.150745 31 32 33 34 35 31 C 0.000000 32 H 9.763971 0.000000 33 H 8.366775 3.319221 0.000000 34 H 9.907164 2.561727 1.772717 0.000000 35 H 8.161620 3.051410 4.244596 4.685970 0.000000 36 H 9.898839 2.502797 4.719359 4.513332 1.770776 37 H 8.971149 2.478405 4.894394 4.821783 1.768310 38 H 8.710459 4.021775 2.544184 3.481990 3.453633 39 H 10.415252 4.277471 4.487911 4.651813 3.448455 40 H 13.899895 4.516032 6.118409 4.701620 6.457545 41 H 12.880845 5.765078 6.551805 6.204378 5.487611 42 H 11.960606 4.685994 3.630639 2.540660 6.707858 43 H 6.614787 5.154978 4.595966 5.165172 5.903943 44 H 11.428323 6.842678 4.767126 5.174600 7.102704 45 H 4.570372 6.834739 5.860161 6.894545 6.662772 46 H 4.584831 5.545407 4.571666 5.994124 3.685992 47 H 2.667566 8.937715 7.673385 8.976126 8.129453 48 H 2.667329 8.014729 6.760865 8.326079 5.952652 36 37 38 39 40 36 H 0.000000 37 H 1.767741 0.000000 38 H 3.934638 4.792284 0.000000 39 H 3.059905 4.607885 2.382148 0.000000 40 H 4.979788 6.183053 5.966880 4.938680 0.000000 41 H 4.435962 6.201080 4.706932 2.493528 4.286018 42 H 6.207454 6.989134 4.556975 5.337881 4.233058 43 H 6.830368 5.665958 6.565282 8.234375 9.340409 44 H 7.101940 8.264588 3.738733 4.570540 6.584943 45 H 7.988497 6.768138 7.382751 9.193040 11.158855 46 H 5.410813 4.805313 4.444105 5.922454 9.458676 47 H 9.688982 8.520480 8.766541 10.624880 13.251513 48 H 7.717866 7.077390 6.503457 7.979025 11.875580 41 42 43 44 45 41 H 0.000000 42 H 6.128218 0.000000 43 H 10.392786 7.467798 0.000000 44 H 5.469859 4.156116 9.291613 0.000000 45 H 11.550935 9.159426 2.245306 10.209765 0.000000 46 H 8.376956 8.114590 4.776066 7.790073 4.281942 47 H 13.082231 11.137189 4.689744 11.499969 2.448501 48 H 10.400680 10.316651 6.323671 9.432913 4.943775 46 47 48 46 H 0.000000 47 H 4.941894 0.000000 48 H 2.473901 4.291111 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620540 0.0603304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5074946988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4676776919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000001 -0.000016 0.000004 Rot= 1.000000 0.000002 -0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3398 3100. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 5 cycles NFock= 5 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 0.000003840 -0.000000787 0.000003082 2 9 0.000000735 -0.000002813 0.000000225 3 9 0.000000536 -0.000000013 -0.000000667 4 8 -0.000001158 -0.000001464 0.000002932 5 7 0.000004668 0.000000044 0.000007421 6 7 -0.000002222 0.000001544 -0.000004781 7 7 -0.000005427 -0.000004107 0.000004343 8 7 -0.000003520 0.000000405 0.000006536 9 7 0.000001709 0.000005474 0.000000061 10 6 -0.000000246 0.000003757 -0.000000537 11 6 0.000001858 -0.000004757 -0.000002735 12 6 -0.000000703 -0.000003540 -0.000000253 13 6 0.000001756 -0.000001539 0.000003665 14 6 0.000000504 0.000003494 -0.000002505 15 6 -0.000001274 -0.000003339 -0.000004437 16 6 0.000001001 -0.000001333 -0.000004180 17 6 -0.000001700 0.000001422 -0.000001572 18 6 0.000004176 0.000000190 -0.000000548 19 6 -0.000000437 -0.000001936 -0.000001109 20 6 0.000001761 0.000002416 -0.000000649 21 6 -0.000005573 -0.000003139 -0.000002173 22 6 -0.000002038 -0.000003435 -0.000004431 23 6 -0.000001293 -0.000000863 0.000002335 24 6 -0.000002547 0.000001429 -0.000001385 25 6 0.000002479 0.000001290 0.000005105 26 6 -0.000000983 -0.000001155 0.000000331 27 6 0.000000709 0.000001465 0.000003108 28 6 0.000003152 0.000002054 -0.000002305 29 6 -0.000000761 0.000004146 -0.000003573 30 6 -0.000000209 0.000002367 0.000002524 31 6 -0.000002904 0.000003155 0.000000334 32 1 0.000001200 -0.000000944 -0.000003276 33 1 -0.000000065 -0.000002042 0.000001278 34 1 0.000001275 -0.000001940 0.000002398 35 1 0.000000762 0.000001585 -0.000003060 36 1 0.000000827 0.000001421 -0.000003124 37 1 0.000001122 0.000000441 -0.000004214 38 1 0.000000046 0.000001434 0.000002010 39 1 -0.000000590 0.000002789 -0.000000044 40 1 0.000000195 -0.000002985 -0.000001286 41 1 0.000000435 0.000002671 0.000000063 42 1 0.000001419 -0.000005299 0.000002792 43 1 -0.000000139 -0.000004451 -0.000001041 44 1 -0.000001888 0.000000538 0.000006780 45 1 0.000000820 -0.000001495 -0.000002161 46 1 -0.000000298 0.000002951 -0.000001453 47 1 -0.000000514 0.000000206 -0.000000637 48 1 -0.000000500 0.000004688 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003502 RMS 0.000000969 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= -2.92D-09 DEPred=-3.28D-09 R= 8.90D-01 Trust test= 8.90D-01 RLast= 7.17D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00089 0.00253 0.00380 0.00613 0.00657 Eigenvalues --- 0.00827 0.00990 0.01295 0.01374 0.01594 Eigenvalues --- 0.01791 0.01856 0.01915 0.02110 0.02117 Eigenvalues --- 0.02180 0.02187 0.02196 0.02222 0.02225 Eigenvalues --- 0.02233 0.02242 0.02255 0.02259 0.02285 Eigenvalues --- 0.02295 0.02315 0.02321 0.02333 0.02373 Eigenvalues --- 0.02444 0.02490 0.02535 0.03212 0.03456 Eigenvalues --- 0.03926 0.04067 0.04943 0.05133 0.05565 Eigenvalues --- 0.05670 0.05747 0.05966 0.06183 0.06407 Eigenvalues --- 0.07435 0.07861 0.08183 0.09282 0.12855 Eigenvalues --- 0.15394 0.15662 0.15814 0.15974 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16018 0.16037 0.16091 0.16670 0.17000 Eigenvalues --- 0.18085 0.19121 0.19833 0.22047 0.22360 Eigenvalues --- 0.22796 0.22969 0.23238 0.23628 0.23916 Eigenvalues --- 0.24241 0.24467 0.24635 0.24951 0.25011 Eigenvalues --- 0.25060 0.25159 0.25760 0.26177 0.27479 Eigenvalues --- 0.28035 0.28738 0.29430 0.29720 0.30685 Eigenvalues --- 0.31687 0.32737 0.33815 0.34599 0.34946 Eigenvalues --- 0.34971 0.35008 0.35180 0.35283 0.35829 Eigenvalues --- 0.35933 0.35937 0.35962 0.36026 0.36061 Eigenvalues --- 0.36146 0.36347 0.36383 0.36487 0.36603 Eigenvalues --- 0.38313 0.41303 0.41445 0.42192 0.42911 Eigenvalues --- 0.43477 0.45196 0.46048 0.46319 0.46998 Eigenvalues --- 0.47290 0.47414 0.48025 0.48069 0.48281 Eigenvalues --- 0.48678 0.49455 0.50466 0.51800 0.52981 Eigenvalues --- 0.53543 0.53850 0.55607 0.57409 0.61233 Eigenvalues --- 0.65211 0.65928 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.00761591D-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: 1.15421 -0.15421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009050 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 3.29449 0.00000 -0.00000 0.00001 0.00001 3.29450 R2 3.23223 -0.00000 0.00000 -0.00001 -0.00000 3.23222 R3 2.55505 0.00000 -0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R5 2.65755 -0.00000 -0.00000 -0.00001 -0.00001 2.65754 R6 1.83608 -0.00000 -0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 0.00000 -0.00000 0.00000 -0.00000 2.73081 R9 2.53020 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59980 0.00000 -0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55506 0.00000 0.00000 0.00000 0.00000 2.55506 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93570 0.00000 0.00000 0.00000 0.00001 2.93571 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88376 -0.00000 0.00000 -0.00000 0.00000 2.88376 R20 2.83484 -0.00000 0.00000 -0.00001 -0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 -0.00000 0.00000 -0.00000 2.05699 R23 2.05129 0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62676 -0.00000 0.00000 -0.00000 0.00000 2.62676 R25 2.63087 0.00000 -0.00000 0.00000 0.00000 2.63087 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 -0.00000 0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 -0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 0.00000 2.61404 R35 2.03879 -0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61177 0.00000 -0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 0.00000 2.64315 R42 2.03533 -0.00000 -0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 0.00000 -0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 0.00000 -0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64136 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R51 2.69614 -0.00000 -0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86464 0.00000 -0.00000 0.00000 0.00000 1.86464 A3 2.09302 0.00000 -0.00000 -0.00000 -0.00000 2.09302 A4 1.91276 -0.00000 0.00000 -0.00001 -0.00001 1.91276 A5 2.26846 0.00000 -0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 -0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 -0.00000 0.00001 0.00001 1.79036 A8 1.79163 -0.00000 -0.00000 -0.00000 -0.00000 1.79163 A9 1.87201 -0.00000 0.00000 -0.00001 -0.00001 1.87200 A10 1.89704 0.00000 -0.00000 0.00000 0.00000 1.89704 A11 1.92949 0.00000 0.00000 -0.00001 -0.00000 1.92948 A12 1.92142 0.00000 0.00000 0.00001 0.00001 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93095 -0.00000 -0.00000 0.00001 0.00000 1.93096 A15 1.93885 0.00000 -0.00000 0.00000 -0.00000 1.93885 A16 1.94813 -0.00000 0.00000 -0.00001 -0.00001 1.94812 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92354 -0.00000 -0.00000 -0.00001 -0.00001 1.92353 A19 1.91300 0.00000 -0.00000 0.00001 0.00000 1.91300 A20 1.88409 0.00000 0.00000 0.00001 0.00001 1.88410 A21 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92847 A22 1.90175 0.00000 0.00000 -0.00000 -0.00000 1.90175 A23 1.88103 -0.00000 0.00000 0.00000 0.00001 1.88104 A24 1.89095 -0.00000 0.00000 -0.00000 0.00000 1.89095 A25 1.95418 0.00000 -0.00000 0.00001 0.00001 1.95418 A26 1.90689 -0.00000 -0.00000 -0.00001 -0.00001 1.90688 A27 2.13836 0.00000 0.00000 0.00001 0.00001 2.13837 A28 2.11103 -0.00000 -0.00000 -0.00001 -0.00001 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91684 0.00000 0.00000 0.00001 0.00001 1.91685 A31 1.93002 -0.00000 -0.00000 0.00000 -0.00000 1.93002 A32 1.92175 -0.00000 -0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89807 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 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0.00001 0.00001 1.92603 A55 2.14134 -0.00000 -0.00000 -0.00002 -0.00002 2.14133 A56 2.21580 0.00000 0.00000 0.00001 0.00001 2.21581 A57 1.92422 0.00000 -0.00000 0.00001 0.00000 1.92423 A58 2.10755 -0.00000 0.00000 -0.00001 -0.00001 2.10755 A59 2.25141 0.00000 -0.00000 0.00000 0.00000 2.25141 A60 2.06728 0.00000 -0.00000 0.00000 -0.00000 2.06728 A61 2.08322 -0.00000 0.00000 0.00000 0.00000 2.08322 A62 2.13268 -0.00000 -0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 0.00000 -0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 0.00000 0.00000 -0.00000 0.00000 2.08428 A65 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12313 0.00000 -0.00000 0.00000 0.00000 2.12313 A68 2.15625 -0.00000 0.00000 -0.00000 0.00000 2.15625 A69 2.10854 0.00000 -0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 0.00000 -0.00000 0.00000 0.00000 2.09962 A71 2.07501 -0.00000 0.00000 -0.00000 0.00000 2.07501 A72 2.10892 0.00000 -0.00000 0.00000 0.00000 2.10892 A73 2.07350 0.00000 -0.00000 0.00000 0.00000 2.07350 A74 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A77 2.09282 0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09003 -0.00000 -0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09366 0.00000 0.00000 0.00000 0.00001 2.09367 A82 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09416 A83 2.09536 -0.00000 -0.00000 -0.00000 -0.00000 2.09535 A84 3.14176 -0.00000 0.00001 -0.00001 0.00000 3.14177 A85 3.14200 -0.00000 0.00000 -0.00002 -0.00002 3.14198 D1 0.00567 -0.00000 0.00001 -0.00004 -0.00003 0.00564 D2 -3.13038 -0.00000 0.00001 -0.00002 -0.00001 -3.13039 D3 -0.00501 0.00000 -0.00001 0.00004 0.00003 -0.00498 D4 3.13771 0.00000 -0.00000 0.00002 0.00002 3.13773 D5 -2.88864 -0.00000 0.00000 -0.00000 0.00000 -2.88864 D6 -0.81170 0.00000 0.00001 0.00000 0.00001 -0.81169 D7 1.31084 0.00000 0.00000 0.00001 0.00001 1.31085 D8 3.02670 0.00000 -0.00003 0.00003 0.00000 3.02671 D9 0.01449 0.00000 -0.00001 0.00008 0.00008 0.01457 D10 -1.01160 0.00000 -0.00000 -0.00002 -0.00002 -1.01162 D11 1.06404 0.00000 0.00000 -0.00003 -0.00003 1.06402 D12 3.13134 -0.00000 0.00000 -0.00003 -0.00003 3.13131 D13 1.97071 -0.00000 -0.00003 -0.00008 -0.00011 1.97060 D14 -2.23683 -0.00000 -0.00003 -0.00009 -0.00011 -2.23695 D15 -0.16953 -0.00000 -0.00002 -0.00010 -0.00012 -0.16965 D16 -0.02087 -0.00000 0.00001 -0.00008 -0.00007 -0.02094 D17 3.12703 -0.00000 0.00001 -0.00003 -0.00002 3.12701 D18 -3.01602 -0.00000 0.00003 -0.00002 0.00001 -3.01601 D19 0.13188 0.00000 0.00003 0.00003 0.00006 0.13194 D20 -0.00461 0.00000 -0.00001 0.00004 0.00003 -0.00458 D21 3.13121 0.00000 -0.00000 0.00001 0.00001 3.13122 D22 0.00061 -0.00000 -0.00000 -0.00001 -0.00001 0.00060 D23 -3.13903 -0.00000 0.00000 -0.00001 -0.00000 -3.13904 D24 -0.00385 -0.00000 0.00001 -0.00006 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D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13884 -0.00000 0.00000 -0.00001 -0.00001 3.13883 D120 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.041213D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746118 -1.565563 2.600243 2 9 0 -3.557371 -0.953233 1.730721 3 9 0 -6.923516 -0.956904 -1.511446 4 8 0 -0.782694 0.321498 -1.211108 5 7 0 -2.189063 1.985997 0.814402 6 7 0 1.564797 -1.041876 0.234374 7 7 0 -1.981172 2.728854 -0.293726 8 7 0 -3.804462 3.455196 0.809670 9 7 0 8.665330 0.763795 -1.745458 10 6 0 -1.503731 -0.182184 -0.113785 11 6 0 -0.863234 -1.543701 0.272778 12 6 0 -1.379912 0.813887 1.058719 13 6 0 -2.968539 -0.394388 -0.486969 14 6 0 -0.774309 -2.471440 -0.935583 15 6 0 0.493055 -1.361791 0.887410 16 6 0 -3.929566 -0.772144 0.443560 17 6 0 -3.407247 -0.214751 -1.795969 18 6 0 2.657866 -0.933116 1.062674 19 6 0 -5.260617 -0.967829 0.134814 20 6 0 -4.734101 -0.400687 -2.159089 21 6 0 -3.284727 2.422263 1.448374 22 6 0 2.398482 -1.180566 2.383452 23 6 0 -5.637377 -0.774412 -1.182052 24 6 0 3.955096 -0.572924 0.481203 25 6 0 -2.974947 3.596965 -0.248597 26 6 0 5.120965 -0.531424 1.253463 27 6 0 4.035289 -0.262127 -0.880166 28 6 0 6.332747 -0.187299 0.687156 29 6 0 5.242401 0.082630 -1.458095 30 6 0 6.399845 0.122253 -0.675497 31 6 0 7.649632 0.476342 -1.265609 32 1 0 -1.516947 -1.985125 1.025689 33 1 0 -0.337384 1.115195 1.143606 34 1 0 -1.704038 0.377405 1.998256 35 1 0 -0.100689 -2.048417 -1.676409 36 1 0 -1.755745 -2.607452 -1.386723 37 1 0 -0.394064 -3.445243 -0.632511 38 1 0 -1.025594 1.257901 -1.301543 39 1 0 -2.679336 0.072076 -2.539924 40 1 0 -5.971883 -1.256465 0.892956 41 1 0 -5.067221 -0.260457 -3.176382 42 1 0 -3.652296 1.968933 2.353673 43 1 0 3.073160 -1.159137 3.221739 44 1 0 -3.096823 4.356131 -1.002821 45 1 0 5.086759 -0.774440 2.305873 46 1 0 3.134902 -0.294390 -1.474979 47 1 0 7.228188 -0.158918 1.290701 48 1 0 5.295576 0.321897 -2.510285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432949 0.000000 3 F 8.723516 4.673605 0.000000 4 O 4.519365 4.240062 6.279666 0.000000 5 N 4.941466 3.369122 6.040304 2.975083 0.000000 6 N 2.557699 5.336995 8.666404 3.075536 4.857562 7 N 5.852793 4.487823 6.284458 2.841356 1.350186 8 N 7.008706 4.510393 5.880706 4.799447 2.183595 9 N 9.328716 12.822887 15.685269 9.473454 11.218935 10 C 3.787019 2.866035 5.650461 1.406309 2.456057 11 C 2.829768 3.119715 6.344667 2.384821 3.809192 12 C 3.543738 2.883683 6.361838 2.398172 1.445081 13 C 4.970031 2.361605 4.124054 2.411386 2.822656 14 C 3.954033 4.142410 6.359103 2.806508 4.993268 15 C 1.743376 4.157408 7.805381 2.977377 4.290311 16 C 5.209877 1.352074 3.580491 3.719782 3.282410 17 C 6.196920 3.606305 3.604981 2.741880 3.625093 18 C 2.533553 6.251069 9.921166 4.310638 5.663530 19 C 6.520467 2.334134 2.339983 4.850326 4.315250 20 C 7.351257 4.101295 2.349969 4.127207 4.584226 21 C 5.785954 3.398239 5.781011 4.212627 1.338929 22 C 1.710417 5.995825 10.105438 5.029606 5.790907 23 C 7.461949 3.583664 1.340133 4.976927 4.847325 24 C 3.971549 7.625161 11.066268 5.109850 6.664066 25 C 6.972367 4.996121 6.158223 4.057226 2.083938 26 C 4.692819 8.701679 12.365083 6.454051 7.743816 27 C 4.962947 8.058712 10.998938 4.864474 6.831411 28 C 6.063822 9.974473 13.459370 7.381855 8.795490 29 C 6.277198 9.416876 12.210365 6.034885 8.000856 30 C 6.748617 10.300132 13.393108 7.205238 8.914184 31 C 8.171456 11.688395 14.645520 8.433924 10.168845 32 H 2.788676 2.392739 6.060139 3.295890 4.033137 33 H 3.237627 3.871875 7.397298 2.524467 2.072531 34 H 3.184458 2.297176 6.429722 3.339463 2.055317 35 H 4.386341 4.975601 6.911554 2.509608 5.180920 36 H 4.820866 3.962417 5.426391 3.091346 5.111995 37 H 3.909465 4.669207 7.042592 3.830685 5.900335 38 H 5.131749 4.526990 6.303563 0.971612 2.522104 39 H 6.390377 4.478908 4.486605 2.329209 3.892938 40 H 6.938437 2.573649 2.603169 5.817622 4.982917 41 H 8.298651 5.180660 2.588992 4.749541 5.408947 42 H 5.647964 2.989337 5.848123 4.863776 2.123841 43 H 2.442655 6.799226 11.062435 6.058880 6.586208 44 H 7.925700 5.989466 6.567390 4.655840 3.121516 45 H 4.421956 8.665089 12.603647 6.929699 7.923515 46 H 4.891789 7.449638 10.080279 3.974482 6.227843 47 H 6.760975 10.823716 14.448513 8.406193 9.670167 48 H 7.097716 9.898826 12.326362 6.215563 8.357187 6 7 8 9 10 6 N 0.000000 7 N 5.202998 0.000000 8 N 7.027345 2.251542 0.000000 9 N 7.589318 10.923232 13.010305 0.000000 10 C 3.205644 2.955414 4.401894 10.342487 0.000000 11 C 2.479645 4.452577 5.824779 10.009563 1.553512 12 C 3.576970 2.420273 3.594021 10.429420 1.543455 13 C 4.635807 3.281292 4.147209 11.758915 1.526420 14 C 2.980582 5.376947 6.881334 10.011465 2.539312 15 C 1.295157 4.924455 6.455855 8.845122 2.526069 16 C 5.504956 4.073919 4.245008 12.875648 2.558000 17 C 5.433935 3.599338 4.518368 12.112276 2.540507 18 C 1.375758 6.063870 7.815560 6.845052 4.389402 19 C 6.826542 4.960229 4.705207 14.158600 3.846197 20 C 6.768745 4.566424 4.954351 13.456295 3.829661 21 C 6.082100 2.197309 1.320991 12.480182 3.520715 22 C 2.309286 6.452303 7.902126 7.752536 4.739222 23 C 7.345005 5.140995 5.021566 14.396212 4.310331 24 C 2.448340 6.836778 8.748965 5.378768 5.505042 25 C 6.508563 1.320319 1.352081 12.073256 4.057662 26 C 3.734359 7.966402 9.785364 4.820129 6.773326 27 C 2.820202 6.744456 8.839442 4.820635 5.592359 28 C 4.865045 8.864950 10.772455 3.501876 7.877304 29 C 4.201635 7.780634 9.917797 3.501857 6.883865 30 C 5.055765 8.785304 10.837072 2.586274 7.929359 31 C 6.448267 9.938348 12.015683 1.159537 9.249022 32 H 3.318590 4.917109 5.905632 10.904796 2.132879 33 H 3.016281 2.715116 4.196159 9.461450 2.150486 34 H 3.976295 3.295345 3.911179 11.031250 2.194079 35 H 2.727281 5.316986 7.084369 9.206324 2.809474 36 H 4.013101 5.451754 6.765877 10.958686 2.750602 37 H 3.219441 6.383821 7.831141 10.051232 3.485398 38 H 3.789213 2.023000 4.124008 9.713660 1.926974 39 H 5.191367 3.548423 4.891952 11.393468 2.707923 40 H 7.568443 5.763398 5.186945 15.009686 4.704465 41 H 7.498502 5.173914 5.593679 13.844840 4.699370 42 H 6.385488 3.221623 2.148506 13.037605 3.915608 43 H 3.348621 7.281569 8.626230 7.722893 5.747008 44 H 7.238773 2.096551 2.144192 12.320903 4.891281 45 H 4.094735 8.305820 9.959030 5.620108 7.045572 46 H 2.438412 6.058843 8.211808 5.637247 4.835531 47 H 5.828331 9.780693 11.619492 3.483538 8.844181 48 H 4.828223 7.978574 10.180882 3.483601 7.226886 11 12 13 14 15 11 C 0.000000 12 C 2.538283 0.000000 13 C 2.516037 2.524444 0.000000 14 C 1.526022 3.890677 3.054512 0.000000 15 C 1.500128 2.875922 3.848041 2.482104 0.000000 16 C 3.166522 3.065069 1.390021 3.839960 4.483778 17 C 3.538054 3.649305 1.392198 3.572852 4.871200 18 C 3.659904 4.399510 5.860721 4.259026 2.213795 19 C 4.437076 4.368980 2.443169 4.851140 5.816043 20 C 4.712120 4.804172 2.431715 4.633027 6.126014 21 C 4.793175 2.523297 3.432063 5.994480 5.376373 22 C 3.902000 4.473144 6.136962 4.769586 2.429328 23 C 5.049829 5.066533 2.783928 5.156557 6.496913 24 C 4.919568 5.542479 6.993279 5.289510 3.573939 25 C 5.581901 3.463920 3.998471 6.491556 6.156851 26 C 6.147934 6.641475 8.275745 6.581021 4.716042 27 C 5.193000 5.851623 7.016103 5.293049 4.108650 28 C 7.334417 7.786241 9.377386 7.639425 5.959994 29 C 6.551310 7.122087 8.281918 6.557217 5.490359 30 C 7.511788 8.000656 9.384513 7.633045 6.287705 31 C 8.883473 9.330011 10.682228 8.930908 7.696156 32 H 1.090444 2.802558 2.631672 2.152812 2.108974 33 H 2.846856 1.088512 3.443921 4.168679 2.625019 34 H 2.715672 1.085496 2.893263 4.193772 3.014299 35 H 2.153031 4.160543 3.517831 1.086985 2.719772 36 H 2.163813 4.222203 2.679193 1.088689 3.432267 37 H 2.157668 4.687467 3.994599 1.088454 2.727254 38 H 3.217736 2.427660 2.677429 3.755670 3.736388 39 H 3.717561 3.897310 2.125053 3.559848 4.885352 40 H 5.154165 5.039844 3.415764 5.642207 6.465799 41 H 5.587211 5.717215 3.413993 5.323413 6.974526 42 H 4.944451 2.859155 3.757933 6.230484 5.516121 43 H 4.933504 5.329290 7.130322 5.814506 3.485269 44 H 6.436156 4.443560 4.780167 7.212096 7.011051 45 H 6.334640 6.774660 8.534180 6.909339 4.843463 46 H 4.538780 5.294474 6.183700 4.506930 3.701294 47 H 8.271935 8.666000 10.353202 8.622300 6.853580 48 H 7.011194 7.585643 8.538294 6.864832 6.119096 16 17 18 19 20 16 C 0.000000 17 C 2.366220 0.000000 18 C 6.618420 6.743403 0.000000 19 C 1.380331 2.780293 7.972736 0.000000 20 C 2.749371 1.388154 8.081115 2.420921 0.000000 21 C 3.410235 4.182657 6.835331 4.137912 4.804532 22 C 6.631303 7.218507 1.368563 7.985201 8.492151 23 C 2.357803 2.379830 8.595059 1.383291 1.382092 24 C 7.887268 7.714784 1.466510 9.230672 9.083114 25 C 4.525427 4.136475 7.346404 5.119438 4.767162 26 C 9.089885 9.062545 2.502921 10.450793 10.430002 27 C 8.090197 7.498819 2.474297 9.377744 8.863242 28 C 10.281851 10.051574 3.768554 11.632730 11.428988 29 C 9.405951 8.661352 3.750445 10.674934 10.012772 30 C 10.428278 9.876644 4.258809 11.739305 11.244522 31 C 11.771058 11.091144 5.685525 13.066038 12.446860 32 H 2.762414 3.830041 4.305479 3.980404 4.796180 33 H 4.117752 4.453529 3.629553 5.440117 5.704105 34 H 2.948138 4.200918 4.649622 4.234540 5.202906 35 H 4.558886 3.782849 4.044268 5.574321 4.941306 36 H 3.382868 2.935977 5.318168 4.157832 3.786419 37 H 4.561049 4.568259 4.301014 5.514500 5.516855 38 H 3.949624 2.843490 4.894686 4.995240 4.152027 39 H 3.343196 1.079627 6.517274 3.859875 2.142569 40 H 2.146528 3.859124 8.637473 1.078883 3.402857 41 H 3.828846 2.159431 8.837366 3.391429 1.079591 42 H 3.352449 4.695536 7.064468 4.016791 5.210607 43 H 7.543621 8.250148 2.210230 8.889182 9.512197 44 H 5.393022 4.649561 8.084482 5.858394 5.161875 45 H 9.206647 9.449154 2.733175 10.574455 10.794669 46 H 7.335922 6.550503 2.659928 8.574946 7.899400 47 H 11.206658 11.074436 4.641036 12.568241 12.452143 48 H 9.748096 8.748564 4.615041 10.958702 10.061803 21 22 23 24 25 21 C 0.000000 22 C 6.793645 0.000000 23 C 4.761600 8.800727 0.000000 24 C 7.894403 2.531961 9.737687 0.000000 25 C 2.087007 7.656776 5.202770 8.120719 0.000000 26 C 8.911673 3.018307 11.033254 1.399056 9.211057 27 C 8.136995 3.764820 9.690925 1.398696 8.027134 28 C 9.994252 4.398004 12.129406 2.417508 10.091058 29 C 9.307705 4.943787 10.916973 2.418220 9.018772 30 C 10.178007 5.202443 12.081197 2.792495 10.007128 31 C 11.432958 6.605722 13.346009 4.219231 11.119995 32 H 4.767471 4.221541 4.828860 5.677501 5.908409 33 H 3.238540 3.780569 6.088450 4.659818 3.879968 34 H 2.642422 4.405260 5.187697 5.935517 4.126636 35 H 6.315801 4.845770 5.702840 4.825118 6.493870 36 H 5.972738 5.788594 4.297556 6.343671 6.424685 37 H 6.863938 4.692878 5.909963 5.329707 7.510063 38 H 3.744525 5.590134 5.041143 5.597979 3.221785 39 H 4.668661 7.182826 3.363088 7.318397 4.214548 40 H 4.589372 8.502373 2.156369 9.959000 5.817263 41 H 5.635835 9.353880 2.136955 9.740522 5.275343 42 H 1.077117 6.821447 4.895696 8.236479 3.143421 43 H 7.509593 1.076279 9.768052 2.938026 8.440577 44 H 3.127860 8.504131 5.727915 8.730835 1.077052 45 H 9.002000 2.719889 11.277088 2.156546 9.519749 46 H 7.558957 4.026799 8.790284 2.139380 7.346899 47 H 10.826299 5.056079 13.115491 3.397031 10.980896 48 H 9.680089 5.882109 11.067770 3.398028 9.178391 26 27 28 29 30 26 C 0.000000 27 C 2.409063 0.000000 28 C 1.381137 2.782159 0.000000 29 C 2.782869 1.382020 2.421533 0.000000 30 C 2.404936 2.404322 1.398981 1.397751 0.000000 31 C 3.708837 3.709094 2.447018 2.446798 1.426736 32 H 6.799044 6.117869 8.060054 7.492235 8.367238 33 H 5.702368 5.011281 6.811423 6.242519 7.048782 34 H 6.925413 6.452456 8.162584 7.764424 8.537387 35 H 6.176657 4.575058 7.102063 5.756530 6.926080 36 H 7.653079 6.268431 8.693780 7.497712 8.629646 37 H 6.516348 5.460104 7.589842 6.700539 7.673727 38 H 6.892744 5.300998 7.758138 6.379148 7.537823 39 H 8.694751 6.924788 9.575958 7.995273 9.268773 40 H 11.122362 10.211570 12.352708 11.536065 12.546736 41 H 11.112879 9.387668 12.037091 10.457463 11.742849 42 H 9.188708 8.633325 10.350251 9.859176 10.659814 43 H 2.908890 4.307661 4.241873 5.305511 5.281785 44 H 9.824004 8.497669 10.602621 9.381511 10.402864 45 H 1.080645 3.393950 2.125432 3.863451 3.378879 46 H 3.383050 1.079602 3.861672 2.141024 3.387126 47 H 2.140219 3.862372 1.080226 3.399644 2.152009 48 H 3.863217 2.141657 3.399799 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763965 0.000000 33 H 8.366891 3.319225 0.000000 34 H 9.907257 2.561725 1.772711 0.000000 35 H 8.161534 3.051414 4.244637 4.685990 0.000000 36 H 9.898766 2.502808 4.719366 4.513328 1.770776 37 H 8.971103 2.478394 4.894426 4.821784 1.768309 38 H 8.710434 4.021772 2.544160 3.481987 3.453651 39 H 10.415128 4.277479 4.487898 4.651829 3.448416 40 H 13.899917 4.516085 6.118429 4.701672 6.457534 41 H 12.880694 5.765096 6.551799 6.204413 5.487546 42 H 11.960794 4.685919 3.630671 2.540668 6.707799 43 H 6.614770 5.154995 4.595981 5.165220 5.903897 44 H 11.428391 6.842689 4.767108 5.174609 7.102730 45 H 4.570367 6.834732 5.860283 6.894658 6.662673 46 H 4.584828 5.545414 4.571727 5.994164 3.685951 47 H 2.667563 8.937709 7.673518 8.976243 8.129354 48 H 2.667331 8.014731 6.760952 8.326140 5.952597 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934632 4.792285 0.000000 39 H 3.059864 4.607845 2.382149 0.000000 40 H 4.979751 6.183030 5.966879 4.938679 0.000000 41 H 4.435892 6.201011 4.706929 2.493522 4.286018 42 H 6.207316 6.989040 4.556944 5.337791 4.232892 43 H 6.830364 5.665966 6.565207 8.234311 9.340531 44 H 7.101927 8.264592 3.738751 4.570570 6.584920 45 H 7.988433 6.768066 7.382731 9.192964 11.158954 46 H 5.410774 4.805333 4.444031 5.922312 9.458659 47 H 9.688910 8.520411 8.766528 10.624787 13.251592 48 H 7.717811 7.077385 6.503410 7.978879 11.875559 41 42 43 44 45 41 H 0.000000 42 H 6.128107 0.000000 43 H 10.392757 7.467940 0.000000 44 H 5.469892 4.156118 9.291598 0.000000 45 H 11.550871 9.159666 2.245303 10.209860 0.000000 46 H 8.376798 8.114633 4.776061 7.790038 4.281943 47 H 13.082134 11.137441 4.689734 11.500077 2.448501 48 H 10.400499 10.316745 6.323662 9.432914 4.943778 46 47 48 46 H 0.000000 47 H 4.941895 0.000000 48 H 2.473900 4.291115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900274 0.0620536 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5088294162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4690122992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000003 0.000007 -0.000005 Rot= 1.000000 0.000004 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3638 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1295 811. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000002683 -0.000003453 -0.000000428 2 9 0.000001842 -0.000003373 -0.000000027 3 9 -0.000000720 -0.000000139 -0.000001206 4 8 -0.000000099 0.000000647 0.000001194 5 7 -0.000003466 -0.000001874 0.000002645 6 7 -0.000000737 -0.000000511 -0.000001985 7 7 0.000000824 0.000002731 0.000006701 8 7 -0.000002879 -0.000002396 0.000005666 9 7 0.000000038 0.000004223 0.000000915 10 6 -0.000001090 0.000000285 -0.000000156 11 6 0.000001180 -0.000002189 -0.000003581 12 6 -0.000000726 -0.000004756 -0.000000442 13 6 0.000000918 -0.000001003 0.000002425 14 6 0.000000372 0.000002753 -0.000001701 15 6 -0.000000801 -0.000000866 -0.000003232 16 6 0.000002205 -0.000000960 -0.000003750 17 6 -0.000000775 0.000001286 -0.000000566 18 6 0.000003910 0.000000103 -0.000000715 19 6 -0.000002316 -0.000002103 -0.000002279 20 6 0.000000748 0.000001925 -0.000000455 21 6 0.000000350 0.000000053 0.000003736 22 6 -0.000001277 -0.000002114 -0.000002943 23 6 0.000001083 -0.000000479 0.000002882 24 6 -0.000002029 0.000000599 -0.000001900 25 6 0.000000198 -0.000003300 0.000003189 26 6 -0.000000581 -0.000000322 -0.000001009 27 6 0.000000002 0.000001579 0.000003167 28 6 0.000001157 0.000001541 -0.000002566 29 6 0.000000431 0.000003867 -0.000001533 30 6 -0.000000283 0.000001703 0.000001884 31 6 -0.000000314 0.000005503 -0.000001297 32 1 0.000000120 -0.000001423 -0.000002279 33 1 -0.000000213 -0.000001678 0.000000954 34 1 0.000000041 -0.000002177 0.000002443 35 1 0.000000449 0.000002017 -0.000002635 36 1 0.000000438 0.000001163 -0.000003418 37 1 0.000001203 0.000000319 -0.000004431 38 1 0.000000021 0.000001825 0.000001568 39 1 -0.000000595 0.000002491 0.000000152 40 1 0.000000765 -0.000002910 -0.000001060 41 1 0.000000059 0.000002715 0.000000363 42 1 0.000000018 -0.000004545 0.000003185 43 1 0.000000030 -0.000003665 -0.000001356 44 1 -0.000001906 0.000000514 0.000006661 45 1 0.000000618 -0.000001603 -0.000001426 46 1 -0.000000489 0.000002884 -0.000001157 47 1 -0.000000119 0.000000347 -0.000000751 48 1 -0.000000290 0.000004767 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000002194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003009 RMS 0.000000699 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= -1.04D-09 DEPred=-1.04D-09 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.60D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00094 0.00261 0.00342 0.00566 0.00611 Eigenvalues --- 0.00807 0.00993 0.01367 0.01386 0.01598 Eigenvalues --- 0.01792 0.01852 0.01916 0.02109 0.02117 Eigenvalues --- 0.02180 0.02186 0.02192 0.02223 0.02225 Eigenvalues --- 0.02232 0.02241 0.02256 0.02260 0.02285 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02374 Eigenvalues --- 0.02442 0.02491 0.02537 0.03235 0.03912 Eigenvalues --- 0.04049 0.04941 0.05111 0.05253 0.05583 Eigenvalues --- 0.05671 0.05747 0.05985 0.06196 0.06466 Eigenvalues --- 0.07445 0.07841 0.08249 0.09239 0.12930 Eigenvalues --- 0.15197 0.15478 0.15877 0.15975 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16024 0.16045 0.16081 0.16674 0.17010 Eigenvalues --- 0.17984 0.19173 0.19906 0.21979 0.22377 Eigenvalues --- 0.22654 0.22790 0.23452 0.23730 0.23995 Eigenvalues --- 0.24384 0.24554 0.24762 0.24958 0.25015 Eigenvalues --- 0.25071 0.25453 0.25925 0.26234 0.27526 Eigenvalues --- 0.28060 0.29209 0.29474 0.29675 0.30520 Eigenvalues --- 0.31925 0.32705 0.33526 0.34593 0.34955 Eigenvalues --- 0.34967 0.35035 0.35192 0.35291 0.35838 Eigenvalues --- 0.35930 0.35937 0.35963 0.36028 0.36059 Eigenvalues --- 0.36144 0.36331 0.36354 0.36490 0.36619 Eigenvalues --- 0.38549 0.41196 0.41704 0.42191 0.42911 Eigenvalues --- 0.43479 0.45193 0.45770 0.46262 0.47107 Eigenvalues --- 0.47282 0.47415 0.48031 0.48104 0.48337 Eigenvalues --- 0.48784 0.49499 0.50596 0.52380 0.53126 Eigenvalues --- 0.53702 0.55589 0.56119 0.57489 0.61389 Eigenvalues --- 0.65329 0.66314 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.10073037D-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= 9.42373775D-04 Quartic linear search produced a step of -0.09151. Iteration 1 RMS(Cart)= 0.00007261 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 3.29450 0.00000 -0.00000 0.00001 0.00001 3.29451 R2 3.23222 -0.00000 0.00000 -0.00000 -0.00000 3.23222 R3 2.55505 0.00000 -0.00000 0.00000 0.00000 2.55505 R4 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R5 2.65754 0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 -0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 -0.00000 -0.00000 2.49631 R14 2.55506 0.00000 -0.00000 0.00000 0.00000 2.55506 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.93571 0.00000 -0.00000 0.00000 0.00000 2.93571 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62676 -0.00000 -0.00000 -0.00000 -0.00000 2.62676 R25 2.63087 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 -0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 -0.00000 0.00000 0.00000 2.03879 R36 2.61178 0.00000 -0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 -0.00000 -0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 -0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 0.00000 0.00000 -0.00000 0.00000 2.61164 R46 2.04015 0.00000 -0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 -0.00000 0.00000 0.00000 2.64137 R50 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86464 0.00000 -0.00000 0.00000 0.00000 1.86464 A3 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 -0.00000 0.00000 0.00000 2.26847 A6 1.95349 0.00000 0.00000 -0.00000 0.00000 1.95349 A7 1.79036 0.00000 -0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87200 -0.00000 0.00000 -0.00001 -0.00001 1.87199 A10 1.89704 -0.00000 -0.00000 0.00000 0.00000 1.89704 A11 1.92948 0.00000 0.00000 0.00000 0.00001 1.92949 A12 1.92143 0.00000 -0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00001 -0.00001 1.91202 A14 1.93096 -0.00000 -0.00000 0.00000 0.00000 1.93096 A15 1.93885 0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94812 -0.00000 0.00000 -0.00001 -0.00001 1.94811 A17 1.85399 -0.00000 -0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 -0.00000 0.00000 0.00000 1.91300 A20 1.88410 0.00000 -0.00000 0.00001 0.00001 1.88411 A21 1.92847 0.00000 0.00000 0.00001 0.00001 1.92847 A22 1.90175 -0.00000 0.00000 -0.00001 -0.00001 1.90174 A23 1.88104 -0.00000 -0.00000 -0.00000 -0.00000 1.88104 A24 1.89095 -0.00000 -0.00000 -0.00000 -0.00000 1.89095 A25 1.95418 0.00000 -0.00000 0.00001 0.00001 1.95419 A26 1.90688 0.00000 0.00000 -0.00001 -0.00001 1.90687 A27 2.13837 -0.00000 -0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 -0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 -0.00000 0.00000 0.00000 1.90166 A34 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 -0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 -0.00000 0.00001 0.00001 2.11719 A38 2.17916 -0.00000 0.00000 -0.00001 -0.00001 2.17915 A39 2.07530 -0.00000 -0.00000 -0.00000 -0.00000 2.07530 A40 2.04811 0.00000 0.00000 0.00000 0.00000 2.04812 A41 2.15974 0.00000 -0.00000 0.00000 0.00000 2.15974 A42 2.12925 -0.00000 -0.00000 -0.00000 -0.00000 2.12925 A43 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 -0.00000 -0.00000 0.00000 0.00000 2.07545 A47 2.20771 0.00000 0.00000 -0.00000 0.00000 2.20771 A48 2.04401 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 -0.00000 0.00000 0.00000 2.11352 A50 2.12564 0.00000 0.00000 -0.00000 -0.00000 2.12564 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A54 1.92603 0.00000 -0.00000 0.00000 0.00000 1.92603 A55 2.14133 -0.00000 0.00000 -0.00001 -0.00001 2.14132 A56 2.21581 0.00000 -0.00000 0.00001 0.00001 2.21582 A57 1.92423 0.00000 -0.00000 0.00000 0.00000 1.92423 A58 2.10755 -0.00000 0.00000 -0.00001 -0.00001 2.10754 A59 2.25141 0.00000 -0.00000 0.00000 0.00000 2.25141 A60 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 A61 2.08322 -0.00000 -0.00000 0.00000 -0.00000 2.08322 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 -0.00000 -0.00000 -0.00000 -0.00000 2.08427 A65 2.07474 -0.00000 -0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12313 0.00000 -0.00000 0.00000 0.00000 2.12313 A68 2.15625 -0.00000 -0.00000 -0.00000 -0.00000 2.15625 A69 2.10854 0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 0.00000 -0.00000 0.00000 0.00000 2.09962 A71 2.07501 -0.00000 -0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 0.00000 -0.00000 0.00000 0.00000 2.10892 A73 2.07350 -0.00000 -0.00000 0.00000 0.00000 2.07350 A74 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 0.00000 -0.00000 0.00000 0.00000 2.09283 A78 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 -0.00000 0.00000 0.00000 2.10077 A80 2.09239 -0.00000 -0.00000 0.00000 0.00000 2.09239 A81 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A82 2.09416 0.00000 0.00000 -0.00000 -0.00000 2.09416 A83 2.09535 0.00000 0.00000 -0.00000 -0.00000 2.09535 A84 3.14177 -0.00000 -0.00000 -0.00002 -0.00002 3.14175 A85 3.14198 0.00000 0.00000 0.00001 0.00002 3.14199 D1 0.00564 0.00000 0.00000 0.00000 0.00001 0.00565 D2 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00001 -0.00499 D4 3.13773 0.00000 -0.00000 0.00001 0.00001 3.13774 D5 -2.88864 -0.00000 -0.00000 0.00000 0.00000 -2.88864 D6 -0.81169 0.00000 -0.00000 0.00001 0.00000 -0.81169 D7 1.31085 0.00000 -0.00000 0.00001 0.00001 1.31087 D8 3.02671 -0.00000 -0.00000 -0.00004 -0.00004 3.02667 D9 0.01457 -0.00000 -0.00001 -0.00002 -0.00003 0.01454 D10 -1.01162 -0.00000 0.00000 -0.00005 -0.00005 -1.01167 D11 1.06402 -0.00000 0.00000 -0.00006 -0.00005 1.06396 D12 3.13131 -0.00000 0.00000 -0.00007 -0.00006 3.13124 D13 1.97060 0.00000 0.00001 -0.00007 -0.00006 1.97054 D14 -2.23695 0.00000 0.00001 -0.00008 -0.00007 -2.23701 D15 -0.16965 -0.00000 0.00001 -0.00009 -0.00008 -0.16973 D16 -0.02094 0.00000 0.00001 0.00002 0.00002 -0.02092 D17 3.12701 0.00000 0.00000 0.00001 0.00001 3.12703 D18 -3.01601 0.00000 -0.00000 0.00004 0.00004 -3.01598 D19 0.13194 -0.00000 -0.00001 0.00003 0.00003 0.13197 D20 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00458 D21 3.13122 -0.00000 -0.00000 0.00000 -0.00000 3.13122 D22 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D23 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D24 -0.00391 0.00000 0.00000 0.00002 0.00002 -0.00388 D25 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D26 0.01713 -0.00000 -0.00000 -0.00001 -0.00001 0.01712 D27 -3.13117 0.00000 0.00000 -0.00000 0.00000 -3.13117 D28 -0.00810 -0.00000 -0.00000 -0.00001 -0.00001 -0.00811 D29 3.13889 0.00000 0.00000 0.00001 0.00001 3.13890 D30 -0.92431 -0.00000 0.00000 -0.00002 -0.00002 -0.92433 D31 1.23018 -0.00000 0.00000 -0.00003 -0.00003 1.23015 D32 -3.00353 -0.00000 0.00000 -0.00003 -0.00002 -3.00355 D33 -2.98548 -0.00000 0.00000 -0.00002 -0.00002 -2.98550 D34 -0.83099 -0.00000 0.00000 -0.00003 -0.00003 -0.83102 D35 1.21849 -0.00000 0.00000 -0.00003 -0.00002 1.21846 D36 1.17055 0.00000 0.00000 -0.00002 -0.00002 1.17052 D37 -2.95815 0.00000 0.00000 -0.00003 -0.00003 -2.95818 D38 -0.90867 0.00000 0.00000 -0.00003 -0.00002 -0.90869 D39 1.28807 0.00000 -0.00000 -0.00000 -0.00000 1.28807 D40 -0.79412 0.00000 -0.00000 0.00000 0.00000 -0.79411 D41 -2.89821 0.00000 -0.00000 0.00001 0.00001 -2.89820 D42 -2.94945 0.00000 -0.00000 -0.00001 -0.00001 -2.94946 D43 1.25155 0.00000 -0.00000 -0.00000 -0.00000 1.25154 D44 -0.85255 0.00000 -0.00000 0.00000 0.00000 -0.85255 D45 -0.83358 -0.00000 -0.00000 -0.00001 -0.00001 -0.83359 D46 -2.91576 -0.00000 -0.00000 -0.00001 -0.00001 -2.91577 D47 1.26333 -0.00000 -0.00000 -0.00000 -0.00000 1.26333 D48 -3.03965 -0.00000 -0.00000 -0.00002 -0.00002 -3.03967 D49 0.10176 -0.00000 -0.00000 -0.00002 -0.00002 0.10175 D50 1.18418 -0.00000 -0.00000 -0.00001 -0.00001 1.18417 D51 -1.95759 0.00000 -0.00000 -0.00000 -0.00001 -1.95760 D52 -0.93725 -0.00000 -0.00000 -0.00001 -0.00001 -0.93726 D53 2.20416 0.00000 -0.00000 -0.00001 -0.00001 2.20416 D54 1.12657 0.00000 -0.00000 0.00001 0.00001 1.12659 D55 -0.97276 0.00000 -0.00000 0.00001 0.00001 -0.97276 D56 -3.06695 0.00000 -0.00000 0.00001 0.00001 -3.06694 D57 -1.04193 0.00000 -0.00000 0.00002 0.00002 -1.04191 D58 -3.14127 0.00000 -0.00000 0.00002 0.00001 -3.14125 D59 1.04773 0.00000 -0.00000 0.00002 0.00002 1.04775 D60 -3.11312 -0.00000 -0.00000 0.00001 0.00001 -3.11311 D61 1.07073 -0.00000 -0.00000 0.00001 0.00001 1.07073 D62 -1.02346 -0.00000 -0.00000 0.00001 0.00001 -1.02345 D63 1.84531 -0.00000 0.00000 -0.00005 -0.00005 1.84526 D64 -1.29008 -0.00000 0.00000 -0.00005 -0.00005 -1.29014 D65 -2.27473 -0.00000 0.00001 -0.00006 -0.00005 -2.27478 D66 0.87307 -0.00000 0.00000 -0.00006 -0.00006 0.87301 D67 -0.18593 0.00000 0.00000 -0.00005 -0.00005 -0.18598 D68 2.96186 0.00000 0.00000 -0.00005 -0.00005 2.96181 D69 0.00566 0.00000 -0.00000 0.00002 0.00001 0.00568 D70 3.13882 0.00000 -0.00000 0.00001 0.00001 3.13883 D71 -3.13576 -0.00000 -0.00000 0.00001 0.00001 -3.13575 D72 -0.00260 -0.00000 -0.00000 0.00000 0.00000 -0.00260 D73 -3.14062 -0.00000 0.00000 -0.00001 -0.00001 -3.14063 D74 0.00748 -0.00000 0.00000 -0.00001 -0.00001 0.00748 D75 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D76 -3.13428 0.00000 0.00000 -0.00000 -0.00000 -3.13428 D77 3.13582 0.00000 0.00000 -0.00001 -0.00001 3.13581 D78 -0.00291 0.00000 0.00000 -0.00001 -0.00001 -0.00292 D79 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D80 -3.13619 -0.00000 -0.00000 0.00000 0.00000 -3.13619 D81 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D82 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D83 3.13585 -0.00000 -0.00000 -0.00000 -0.00000 3.13585 D84 -0.00569 -0.00000 -0.00000 0.00000 0.00000 -0.00569 D85 0.00363 0.00000 0.00000 0.00000 0.00001 0.00364 D86 -3.13920 -0.00000 0.00000 -0.00001 -0.00001 -3.13921 D87 -3.14009 0.00000 0.00000 0.00000 0.00001 -3.14008 D88 0.00027 -0.00000 0.00000 -0.00001 -0.00001 0.00026 D89 -3.06755 0.00000 -0.00001 0.00002 0.00001 -3.06754 D90 0.07377 -0.00000 -0.00001 0.00001 0.00000 0.07377 D91 0.07625 0.00000 -0.00001 0.00002 0.00001 0.07626 D92 -3.06562 -0.00000 -0.00001 0.00001 0.00000 -3.06561 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D95 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 0.00000 -0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00021 D118 -3.13992 -0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.635772D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746127 -1.565450 2.600276 2 9 0 -3.557386 -0.953287 1.730694 3 9 0 -6.923472 -0.956987 -1.511535 4 8 0 -0.782679 0.321555 -1.211044 5 7 0 -2.189116 1.986015 0.814466 6 7 0 1.564803 -1.041862 0.234381 7 7 0 -1.981160 2.728929 -0.293610 8 7 0 -3.804567 3.455162 0.809670 9 7 0 8.665363 0.763634 -1.745522 10 6 0 -1.503738 -0.182149 -0.113749 11 6 0 -0.863228 -1.543666 0.272802 12 6 0 -1.379963 0.813903 1.058778 13 6 0 -2.968531 -0.394378 -0.486969 14 6 0 -0.774286 -2.471391 -0.935567 15 6 0 0.493059 -1.361743 0.887432 16 6 0 -3.929565 -0.772185 0.443530 17 6 0 -3.407221 -0.214718 -1.795974 18 6 0 2.657875 -0.933075 1.062676 19 6 0 -5.260605 -0.967904 0.134755 20 6 0 -4.734062 -0.400684 -2.159122 21 6 0 -3.284839 2.422228 1.448377 22 6 0 2.398489 -1.180467 2.383463 23 6 0 -5.637345 -0.774464 -1.182112 24 6 0 3.955106 -0.572918 0.481190 25 6 0 -2.974978 3.596993 -0.248532 26 6 0 5.120979 -0.531406 1.253445 27 6 0 4.035300 -0.262178 -0.880191 28 6 0 6.332764 -0.187318 0.687120 29 6 0 5.242414 0.082541 -1.458140 30 6 0 6.399861 0.122181 -0.675545 31 6 0 7.649650 0.476229 -1.265674 32 1 0 -1.516939 -1.985101 1.025706 33 1 0 -0.337441 1.115223 1.143695 34 1 0 -1.704102 0.377406 1.998303 35 1 0 -0.100660 -2.048362 -1.676384 36 1 0 -1.755717 -2.607404 -1.386718 37 1 0 -0.394041 -3.445196 -0.632499 38 1 0 -1.025580 1.257958 -1.301473 39 1 0 -2.679307 0.072151 -2.539910 40 1 0 -5.971876 -1.256579 0.892876 41 1 0 -5.067164 -0.260437 -3.176419 42 1 0 -3.652451 1.968850 2.353634 43 1 0 3.073167 -1.159016 3.221751 44 1 0 -3.096824 4.356184 -1.002735 45 1 0 5.086777 -0.774383 2.305863 46 1 0 3.134912 -0.294455 -1.475003 47 1 0 7.228207 -0.158927 1.290662 48 1 0 5.295587 0.321763 -2.510340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432961 0.000000 3 F 8.723530 4.673607 0.000000 4 O 4.519314 4.240053 6.279674 0.000000 5 N 4.941424 3.369144 6.040336 2.975094 0.000000 6 N 2.557701 5.337005 8.666385 3.075521 4.857617 7 N 5.852722 4.487873 6.284565 2.841389 1.350185 8 N 7.008683 4.510411 5.880698 4.799437 2.183598 9 N 9.328713 12.822929 15.685250 9.473468 11.219067 10 C 3.786997 2.866025 5.650460 1.406307 2.456066 11 C 2.829776 3.119693 6.344652 2.384814 3.809203 12 C 3.543698 2.883679 6.361843 2.398176 1.445082 13 C 4.970028 2.361602 4.124054 2.411388 2.822674 14 C 3.954058 4.142371 6.359060 2.806511 4.993278 15 C 1.743380 4.157407 7.805371 2.977348 4.290322 16 C 5.209886 1.352075 3.580491 3.719782 3.282441 17 C 6.196918 3.606303 3.604981 2.741889 3.625107 18 C 2.533554 6.251091 9.921157 4.310605 5.663569 19 C 6.520481 2.334135 2.339983 4.850330 4.315285 20 C 7.351260 4.101294 2.349970 4.127216 4.584246 21 C 5.785942 3.398248 5.780989 4.212619 1.338930 22 C 1.710415 5.995846 10.105440 5.029551 5.790896 23 C 7.461959 3.583664 1.340133 4.976935 4.847355 24 C 3.971548 7.625187 11.066252 5.109828 6.664134 25 C 6.972312 4.996157 6.158289 4.057228 2.083937 26 C 4.692817 8.701711 12.365073 6.454024 7.743875 27 C 4.962946 8.058737 10.998911 4.864476 6.831514 28 C 6.063822 9.974509 13.459356 7.381836 8.795569 29 C 6.277198 9.416905 12.210334 6.034892 8.000974 30 C 6.748615 10.300164 13.393083 7.205233 8.914288 31 C 8.171454 11.688430 14.645492 8.433924 10.168960 32 H 2.788699 2.392713 6.060133 3.295884 4.033138 33 H 3.237554 3.871866 7.397304 2.524469 2.072527 34 H 3.184444 2.297176 6.429727 3.339469 2.055318 35 H 4.386351 4.975573 6.911515 2.509620 5.180943 36 H 4.820894 3.962370 5.426338 3.091353 5.112000 37 H 3.909510 4.669159 7.042539 3.830687 5.900343 38 H 5.131688 4.526995 6.303589 0.971611 2.522118 39 H 6.390371 4.478907 4.486604 2.329224 3.892942 40 H 6.938457 2.573653 2.603168 5.817625 4.982955 41 H 8.298652 5.180659 2.588995 4.749550 5.408962 42 H 5.647972 2.989310 5.848045 4.863754 2.123837 43 H 2.442649 6.799251 11.062441 6.058821 6.586187 44 H 7.925636 5.989511 6.567488 4.655845 3.121515 45 H 4.421957 8.665124 12.603648 6.929662 7.923552 46 H 4.891791 7.449659 10.080247 3.974501 6.227960 47 H 6.760973 10.823754 14.448502 8.406170 9.670238 48 H 7.097715 9.898852 12.326322 6.215584 8.357323 6 7 8 9 10 6 N 0.000000 7 N 5.203027 0.000000 8 N 7.027398 2.251545 0.000000 9 N 7.589321 10.923319 13.010476 0.000000 10 C 3.205657 2.955445 4.401880 10.342524 0.000000 11 C 2.479640 4.452602 5.824774 10.009561 1.553513 12 C 3.577030 2.420271 3.594024 10.429535 1.543457 13 C 4.635806 3.281361 4.147190 11.758930 1.526419 14 C 2.980548 5.376986 6.881314 10.011413 2.539314 15 C 1.295158 4.924451 6.455866 8.845124 2.526065 16 C 5.504956 4.073997 4.245014 12.875670 2.557995 17 C 5.433923 3.599417 4.518328 12.112266 2.540510 18 C 1.375760 6.063863 7.815612 6.845050 4.389406 19 C 6.826535 4.960325 4.705217 14.158610 3.846195 20 C 6.768727 4.566517 4.954315 13.456273 3.829662 21 C 6.082165 2.197308 1.320991 12.480354 3.520702 22 C 2.309286 6.452242 7.902138 7.752533 4.739207 23 C 7.344991 5.141098 5.021554 14.396202 4.310330 24 C 2.448341 6.836795 8.749049 5.378768 5.505055 25 C 6.508593 1.320318 1.352082 12.073377 4.057663 26 C 3.734361 7.966401 9.785451 4.820123 6.773335 27 C 2.820202 6.744523 8.839557 4.820640 5.592386 28 C 4.865047 8.864969 10.772566 3.501867 7.877321 29 C 4.201635 7.780715 9.917934 3.501864 6.883895 30 C 5.055764 8.785358 10.837204 2.586274 7.929382 31 C 6.448266 9.938414 12.015831 1.159538 9.249049 32 H 3.318588 4.917130 5.905622 10.904793 2.132878 33 H 3.016356 2.715088 4.196171 9.461590 2.150486 34 H 3.976366 3.295343 3.911187 11.031374 2.194086 35 H 2.727238 5.317034 7.084361 9.206262 2.809485 36 H 4.013070 5.451803 6.765842 10.958629 2.750601 37 H 3.219404 6.383855 7.831123 10.051162 3.485399 38 H 3.789208 2.023037 4.124003 9.713697 1.926974 39 H 5.191356 3.548484 4.891897 11.393451 2.707930 40 H 7.568438 5.763492 5.186970 15.009703 4.704462 41 H 7.498477 5.174004 5.593633 13.844800 4.699371 42 H 6.385558 3.221619 2.148509 13.037797 3.915577 43 H 3.348622 7.281490 8.626239 7.722891 5.746989 44 H 7.238792 2.096550 2.144191 12.321005 4.891287 45 H 4.094739 8.305792 9.959099 5.620098 7.045576 46 H 2.438412 6.058939 8.211926 5.637252 4.835566 47 H 5.828332 9.780699 11.619600 3.483525 8.844194 48 H 4.828221 7.978684 10.181035 3.483616 7.226922 11 12 13 14 15 11 C 0.000000 12 C 2.538288 0.000000 13 C 2.516032 2.524445 0.000000 14 C 1.526021 3.890683 3.054494 0.000000 15 C 1.500127 2.875936 3.848036 2.482099 0.000000 16 C 3.166505 3.065073 1.390019 3.839921 4.483774 17 C 3.538056 3.649307 1.392199 3.572844 4.871193 18 C 3.659903 4.399555 5.860720 4.259006 2.213796 19 C 4.437058 4.368985 2.443169 4.851094 5.816036 20 C 4.712115 4.804174 2.431715 4.633006 6.126005 21 C 4.793171 2.523301 3.432038 5.994462 5.376393 22 C 3.902000 4.473142 6.136955 4.769586 2.429327 23 C 5.049816 5.066537 2.783929 5.156519 6.496905 24 C 4.919565 5.542549 6.993280 5.289476 3.573940 25 C 5.581904 3.463917 3.998492 6.491560 6.156846 26 C 6.147932 6.641536 8.275747 6.580993 4.716044 27 C 5.192994 5.851720 7.016107 5.292997 4.108650 28 C 7.334415 7.786317 9.377390 7.639390 5.959996 29 C 6.551303 7.122194 8.281923 6.557159 5.490359 30 C 7.511782 8.000751 9.384517 7.632995 6.287705 31 C 8.883467 9.330114 10.682233 8.930854 7.696155 32 H 1.090444 2.802548 2.631674 2.152813 2.108978 33 H 2.846858 1.088511 3.443921 4.168689 2.625026 34 H 2.715685 1.085497 2.893270 4.193781 3.014331 35 H 2.153034 4.160563 3.517819 1.086985 2.719762 36 H 2.163812 4.222201 2.679170 1.088689 3.432263 37 H 2.157666 4.687471 3.994580 1.088454 2.727255 38 H 3.217732 2.427665 2.677440 3.755673 3.736362 39 H 3.717574 3.897312 2.125056 3.559863 4.885349 40 H 5.154144 5.039850 3.415765 5.642155 6.465793 41 H 5.587207 5.717215 3.413992 5.323395 6.974514 42 H 4.944431 2.859153 3.757874 6.230443 5.516144 43 H 4.933504 5.329280 7.130315 5.814510 3.485269 44 H 6.436162 4.443557 4.780200 7.212106 7.011039 45 H 6.334641 6.774703 8.534184 6.909324 4.843467 46 H 4.538775 5.294583 6.183706 4.506870 3.701296 47 H 8.271932 8.666070 10.353206 8.622267 6.853581 48 H 7.011185 7.585762 8.538298 6.864764 6.119095 16 17 18 19 20 16 C 0.000000 17 C 2.366218 0.000000 18 C 6.618428 6.743390 0.000000 19 C 1.380331 2.780294 7.972739 0.000000 20 C 2.749369 1.388153 8.081099 2.420921 0.000000 21 C 3.410230 4.182616 6.835398 4.137904 4.804491 22 C 6.631312 7.218492 1.368563 7.985210 8.492140 23 C 2.357802 2.379831 8.595052 1.383290 1.382093 24 C 7.887278 7.714768 1.466508 9.230675 9.083092 25 C 4.525473 4.136491 7.346415 5.119500 4.767196 26 C 9.089900 9.062530 2.502921 10.450803 10.429983 27 C 8.090205 7.498802 2.474295 9.377740 8.863214 28 C 10.281868 10.051558 3.768555 11.632739 11.428966 29 C 9.405961 8.661332 3.750444 10.674931 10.012740 30 C 10.428291 9.876625 4.258806 11.739307 11.244493 31 C 11.771072 11.091124 5.685523 13.066040 12.446829 32 H 2.762401 3.830052 4.305485 3.980392 4.796186 33 H 4.117753 4.453532 3.629602 5.440121 5.704109 34 H 2.948146 4.200924 4.649689 4.234546 5.202910 35 H 4.558856 3.782842 4.044234 5.574284 4.941285 36 H 3.382817 2.935967 5.318149 4.157773 3.786392 37 H 4.561003 4.568250 4.300996 5.514444 5.516830 38 H 3.949638 2.843505 4.894657 4.995262 4.152047 39 H 3.343196 1.079627 6.517255 3.859876 2.142566 40 H 2.146529 3.859125 8.637482 1.078883 3.402857 41 H 3.828844 2.159428 8.837341 3.391431 1.079591 42 H 3.352397 4.695461 7.064556 4.016728 5.210523 43 H 7.543633 8.250133 2.210231 8.889196 9.512187 44 H 5.393080 4.649594 8.084475 5.858476 5.161935 45 H 9.206666 9.449142 2.733177 10.574472 10.794657 46 H 7.335927 6.550488 2.659927 8.574938 7.899371 47 H 11.206676 11.074419 4.641036 12.568253 12.452122 48 H 9.748102 8.748543 4.615039 10.958693 10.061767 21 22 23 24 25 21 C 0.000000 22 C 6.793674 0.000000 23 C 4.761575 8.800727 0.000000 24 C 7.894501 2.531959 9.737675 0.000000 25 C 2.087004 7.656740 5.202827 8.120758 0.000000 26 C 8.911775 3.018307 11.033248 1.399057 9.211087 27 C 8.137119 3.764817 9.690906 1.398696 8.027216 28 C 9.994375 4.398005 12.129398 2.417510 10.091111 29 C 9.307847 4.943786 10.916951 2.418221 9.018872 30 C 10.178147 5.202442 12.081180 2.792494 10.007210 31 C 11.433111 6.605720 13.345990 4.219230 11.120093 32 H 4.767459 4.221553 4.828856 5.677502 5.908412 33 H 3.238556 3.780547 6.088455 4.659903 3.879958 34 H 2.642431 4.405289 5.187701 5.935604 4.126637 35 H 6.315798 4.845756 5.702807 4.825070 6.493881 36 H 5.972703 5.788596 4.297507 6.343636 6.424688 37 H 6.863922 4.692894 5.909917 5.329668 7.510066 38 H 3.744523 5.590073 5.041167 5.597967 3.221789 39 H 4.668615 7.182804 3.363088 7.318374 4.214540 40 H 4.589377 8.502391 2.156368 9.959009 5.817335 41 H 5.635789 9.353861 2.136958 9.740488 5.275371 42 H 1.077117 6.821507 4.895618 8.236598 3.143420 43 H 7.509620 1.076279 9.768056 2.938027 8.440529 44 H 3.127857 8.504076 5.727999 8.730853 1.077052 45 H 9.002086 2.719893 11.277090 2.156547 9.519755 46 H 7.559082 4.026798 8.790261 2.139381 7.346996 47 H 10.826420 5.056079 13.115484 3.397031 10.980939 48 H 9.680243 5.882107 11.067742 3.398028 9.178516 26 27 28 29 30 26 C 0.000000 27 C 2.409063 0.000000 28 C 1.381138 2.782159 0.000000 29 C 2.782871 1.382020 2.421534 0.000000 30 C 2.404936 2.404320 1.398981 1.397752 0.000000 31 C 3.708836 3.709092 2.447016 2.446798 1.426736 32 H 6.799048 6.117865 8.060056 7.492228 8.367234 33 H 5.702437 5.011409 6.811514 6.242657 7.048901 34 H 6.925496 6.452561 8.162680 7.764537 8.537495 35 H 6.176615 4.574991 7.102013 5.756459 6.926016 36 H 7.653051 6.268376 8.693742 7.497650 8.629592 37 H 6.516318 5.460039 7.589801 6.700465 7.673665 38 H 6.892722 5.301019 7.758128 6.379177 7.537834 39 H 8.694727 6.924767 9.575932 7.995248 9.268746 40 H 11.122380 10.211571 12.352726 11.536067 12.546745 41 H 11.112848 9.387626 12.037053 10.457415 11.742803 42 H 9.188839 8.633460 10.350403 9.859331 10.659976 43 H 2.908893 4.307662 4.241878 5.305514 5.281787 44 H 9.824010 8.497733 10.602648 9.381594 10.402925 45 H 1.080644 3.393950 2.125432 3.863452 3.378877 46 H 3.383051 1.079602 3.861672 2.141022 3.387123 47 H 2.140218 3.862372 1.080225 3.399646 2.152010 48 H 3.863219 2.141657 3.399801 1.080360 2.150749 31 32 33 34 35 31 C 0.000000 32 H 9.763960 0.000000 33 H 8.367019 3.319208 0.000000 34 H 9.907371 2.561721 1.772708 0.000000 35 H 8.161467 3.051416 4.244665 4.686012 0.000000 36 H 9.898706 2.502812 4.719370 4.513328 1.770777 37 H 8.971034 2.478392 4.894435 4.821791 1.768308 38 H 8.710454 4.021769 2.544161 3.481995 3.453662 39 H 10.415100 4.277500 4.487904 4.651837 3.448430 40 H 13.899926 4.516067 6.118433 4.701678 6.457492 41 H 12.880644 5.765104 6.551802 6.204416 5.487526 42 H 11.960969 4.685886 3.630691 2.540672 6.707776 43 H 6.614772 5.155007 4.595947 5.165241 5.903883 44 H 11.428468 6.842697 4.767093 5.174609 7.102746 45 H 4.570364 6.834742 5.860323 6.894726 6.662643 46 H 4.584826 5.545408 4.571872 5.994274 3.685875 47 H 2.667563 8.937711 7.673597 8.976333 8.129306 48 H 2.667333 8.014721 6.761107 8.326261 5.952517 36 37 38 39 40 36 H 0.000000 37 H 1.767739 0.000000 38 H 3.934640 4.792288 0.000000 39 H 3.059883 4.607861 2.382158 0.000000 40 H 4.979686 6.182965 5.966901 4.938680 0.000000 41 H 4.435873 6.200992 4.706947 2.493516 4.286020 42 H 6.207248 6.989000 4.556932 5.337719 4.232841 43 H 6.830369 5.665986 6.565139 8.234286 9.340556 44 H 7.101941 8.264601 3.738756 4.570576 6.585012 45 H 7.988419 6.768055 7.382695 9.192942 11.158981 46 H 5.410711 4.805257 4.444074 5.922295 9.458654 47 H 9.688875 8.520374 8.766512 10.624759 13.251614 48 H 7.717736 7.077297 6.503459 7.978855 11.875554 41 42 43 44 45 41 H 0.000000 42 H 6.128019 0.000000 43 H 10.392739 7.468005 0.000000 44 H 5.469948 4.156116 9.291528 0.000000 45 H 11.550847 9.159787 2.245310 10.209841 0.000000 46 H 8.376756 8.114758 4.776063 7.790122 4.281945 47 H 13.082097 11.137596 4.689738 11.500093 2.448498 48 H 10.400444 10.316905 6.323664 9.433026 4.943778 46 47 48 46 H 0.000000 47 H 4.941895 0.000000 48 H 2.473896 4.291118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900269 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5070146216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4671975198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000002 -0.000002 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3575 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000924 -0.000003314 -0.000002067 2 9 0.000000887 -0.000003783 -0.000000091 3 9 -0.000000781 -0.000000113 -0.000001187 4 8 -0.000001131 0.000002911 0.000000654 5 7 -0.000002381 -0.000000824 0.000003756 6 7 -0.000000228 -0.000000369 -0.000000440 7 7 -0.000001378 0.000000015 0.000002921 8 7 -0.000000872 -0.000003228 0.000005214 9 7 -0.000001368 0.000004586 0.000000903 10 6 -0.000001484 -0.000001253 0.000000631 11 6 0.000001035 -0.000000903 -0.000002839 12 6 0.000000362 -0.000003325 0.000000743 13 6 0.000000699 0.000000047 0.000000282 14 6 0.000000439 0.000002037 -0.000001999 15 6 0.000000791 -0.000001253 -0.000002399 16 6 0.000001834 -0.000000607 -0.000001986 17 6 0.000000002 0.000001438 0.000000405 18 6 0.000002182 0.000000157 -0.000001091 19 6 -0.000002294 -0.000002094 -0.000002205 20 6 0.000000154 0.000001591 -0.000000165 21 6 -0.000000203 -0.000003062 0.000003448 22 6 -0.000000148 -0.000002788 -0.000002015 23 6 0.000001656 -0.000000277 0.000001886 24 6 -0.000000862 0.000000205 -0.000001909 25 6 0.000000691 -0.000000652 0.000004770 26 6 -0.000000138 0.000000159 -0.000001865 27 6 -0.000000323 0.000001878 0.000001673 28 6 -0.000000305 0.000001158 -0.000002219 29 6 0.000000858 0.000003591 0.000000297 30 6 -0.000000502 0.000002474 0.000000412 31 6 0.000001633 0.000004613 -0.000000912 32 1 0.000000439 -0.000002035 -0.000001967 33 1 -0.000000114 -0.000001601 0.000000867 34 1 -0.000000061 -0.000002840 0.000001468 35 1 0.000000215 0.000002248 -0.000002309 36 1 0.000000179 0.000001082 -0.000003541 37 1 0.000001148 0.000000478 -0.000004486 38 1 0.000000414 0.000001780 0.000001675 39 1 -0.000000304 0.000002390 0.000000232 40 1 0.000000918 -0.000002906 -0.000000952 41 1 -0.000000273 0.000002730 0.000000493 42 1 -0.000000785 -0.000004239 0.000003331 43 1 0.000000402 -0.000003293 -0.000001607 44 1 -0.000001792 0.000000627 0.000006373 45 1 0.000000357 -0.000001688 -0.000000957 46 1 -0.000000447 0.000002896 -0.000000713 47 1 0.000000169 0.000000448 -0.000000831 48 1 -0.000000214 0.000004907 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 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 0.000001681 RMS 0.000000469 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= -3.66D-10 DEPred=-3.64D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.37D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00263 0.00327 0.00487 0.00627 Eigenvalues --- 0.00786 0.00999 0.01369 0.01372 0.01602 Eigenvalues --- 0.01808 0.01854 0.01918 0.02111 0.02118 Eigenvalues --- 0.02180 0.02187 0.02211 0.02224 0.02226 Eigenvalues --- 0.02232 0.02242 0.02256 0.02260 0.02286 Eigenvalues --- 0.02291 0.02315 0.02320 0.02332 0.02416 Eigenvalues --- 0.02460 0.02494 0.02537 0.03274 0.04008 Eigenvalues --- 0.04118 0.04944 0.05144 0.05434 0.05591 Eigenvalues --- 0.05676 0.05744 0.05999 0.06242 0.06489 Eigenvalues --- 0.07543 0.08116 0.08277 0.09222 0.12742 Eigenvalues --- 0.15152 0.15477 0.15959 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16024 0.16056 0.16075 0.16678 0.17021 Eigenvalues --- 0.18045 0.19275 0.19933 0.21906 0.22267 Eigenvalues --- 0.22759 0.22824 0.23365 0.23948 0.24353 Eigenvalues --- 0.24418 0.24528 0.24751 0.24962 0.25066 Eigenvalues --- 0.25101 0.25641 0.25885 0.26240 0.27498 Eigenvalues --- 0.28516 0.29397 0.29489 0.30054 0.31827 Eigenvalues --- 0.32124 0.33059 0.33624 0.34610 0.34957 Eigenvalues --- 0.34980 0.35039 0.35273 0.35391 0.35918 Eigenvalues --- 0.35933 0.35964 0.36026 0.36035 0.36071 Eigenvalues --- 0.36181 0.36272 0.36375 0.36535 0.36631 Eigenvalues --- 0.37919 0.41536 0.42075 0.42238 0.42913 Eigenvalues --- 0.43484 0.45190 0.45663 0.46281 0.47119 Eigenvalues --- 0.47143 0.47388 0.48059 0.48109 0.48345 Eigenvalues --- 0.48832 0.49423 0.50490 0.52095 0.53010 Eigenvalues --- 0.53580 0.54099 0.55593 0.57505 0.62117 Eigenvalues --- 0.65508 0.66263 1.29033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.48980155D-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= 1.00265294D-03 Quartic linear search produced a step of -0.04762. Iteration 1 RMS(Cart)= 0.00001770 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 3.29451 -0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23222 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 -0.00000 0.00000 0.00000 2.55505 R4 2.53248 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 -0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 -0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55506 0.00000 -0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93571 0.00000 -0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R24 2.62676 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 -0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 -0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 -0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 -0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 -0.00000 0.00000 2.03533 R43 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 -0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 -0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86464 0.00000 -0.00000 0.00001 0.00001 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 0.00000 -0.00000 0.00000 0.00000 2.26847 A6 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 -0.00000 -0.00001 -0.00001 1.89704 A11 1.92949 0.00000 -0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 -0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 -0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 -0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 0.00000 0.00000 1.94812 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 0.00000 -0.00000 -0.00000 -0.00000 1.91300 A20 1.88411 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89095 -0.00000 0.00000 -0.00001 -0.00001 1.89094 A25 1.95419 0.00000 -0.00000 0.00001 0.00001 1.95420 A26 1.90687 -0.00000 0.00000 0.00000 0.00000 1.90687 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 0.00000 -0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 0.00000 -0.00000 0.00000 0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 -0.00000 -0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 -0.00000 -0.00000 0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 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0.00000 0.00000 1.92423 A58 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 0.00000 -0.00000 0.00000 0.00000 2.25141 A60 2.06728 0.00000 -0.00000 0.00000 0.00000 2.06729 A61 2.08322 -0.00000 0.00000 -0.00000 -0.00000 2.08322 A62 2.13268 0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 -0.00000 0.00000 0.00000 2.12417 A64 2.08427 -0.00000 0.00000 0.00000 0.00000 2.08427 A65 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 -0.00000 -0.00000 0.00000 0.00000 2.00379 A67 2.12313 0.00000 -0.00000 0.00000 0.00000 2.12314 A68 2.15625 -0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A70 2.09962 -0.00000 -0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 0.00000 -0.00000 0.00000 0.00000 2.10893 A73 2.07350 -0.00000 -0.00000 0.00000 -0.00000 2.07350 A74 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A76 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.190669D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746128 -1.565482 2.600274 2 9 0 -3.557375 -0.953265 1.730701 3 9 0 -6.923471 -0.956974 -1.511520 4 8 0 -0.782674 0.321553 -1.211046 5 7 0 -2.189109 1.986013 0.814457 6 7 0 1.564802 -1.041873 0.234384 7 7 0 -1.981147 2.728927 -0.293618 8 7 0 -3.804577 3.455140 0.809637 9 7 0 8.665353 0.763666 -1.745519 10 6 0 -1.503733 -0.182150 -0.113749 11 6 0 -0.863230 -1.543672 0.272802 12 6 0 -1.379950 0.813906 1.058772 13 6 0 -2.968525 -0.394370 -0.486966 14 6 0 -0.774300 -2.471398 -0.935564 15 6 0 0.493059 -1.361759 0.887432 16 6 0 -3.929558 -0.772168 0.443537 17 6 0 -3.407218 -0.214718 -1.795971 18 6 0 2.657876 -0.933088 1.062680 19 6 0 -5.260601 -0.967886 0.134768 20 6 0 -4.734061 -0.400680 -2.159113 21 6 0 -3.284844 2.422215 1.448354 22 6 0 2.398489 -1.180495 2.383464 23 6 0 -5.637343 -0.774452 -1.182098 24 6 0 3.955103 -0.572923 0.481195 25 6 0 -2.974971 3.596983 -0.248551 26 6 0 5.120980 -0.531416 1.253445 27 6 0 4.035293 -0.262166 -0.880181 28 6 0 6.332762 -0.187319 0.687118 29 6 0 5.242404 0.082563 -1.458132 30 6 0 6.399854 0.122196 -0.675542 31 6 0 7.649641 0.476256 -1.265671 32 1 0 -1.516944 -1.985100 1.025709 33 1 0 -0.337428 1.115232 1.143669 34 1 0 -1.704074 0.377419 1.998308 35 1 0 -0.100678 -2.048371 -1.676386 36 1 0 -1.755734 -2.607411 -1.386710 37 1 0 -0.394054 -3.445203 -0.632499 38 1 0 -1.025555 1.257962 -1.301466 39 1 0 -2.679306 0.072142 -2.539913 40 1 0 -5.971869 -1.256556 0.892894 41 1 0 -5.067166 -0.260439 -3.176409 42 1 0 -3.652464 1.968831 2.353605 43 1 0 3.073164 -1.159051 3.221754 44 1 0 -3.096818 4.356173 -1.002756 45 1 0 5.086783 -0.774406 2.305860 46 1 0 3.134903 -0.294437 -1.474991 47 1 0 7.228207 -0.158933 1.290658 48 1 0 5.295572 0.321798 -2.510328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432956 0.000000 3 F 8.723525 4.673609 0.000000 4 O 4.519325 4.240047 6.279673 0.000000 5 N 4.941445 3.369126 6.040325 2.975088 0.000000 6 N 2.557700 5.336994 8.666381 3.075523 4.857615 7 N 5.852742 4.487861 6.284561 2.841383 1.350185 8 N 7.008705 4.510377 5.880648 4.799419 2.183597 9 N 9.328717 12.822910 15.685241 9.473455 11.219044 10 C 3.787005 2.866018 5.650458 1.406308 2.456061 11 C 2.829777 3.119689 6.344646 2.384818 3.809202 12 C 3.543715 2.883671 6.361843 2.398171 1.445083 13 C 4.970031 2.361600 4.124055 2.411386 2.822661 14 C 3.954054 4.142367 6.359049 2.806517 4.993273 15 C 1.743381 4.157401 7.805366 2.977355 4.290330 16 C 5.209885 1.352076 3.580491 3.719777 3.282424 17 C 6.196920 3.606302 3.604981 2.741888 3.625098 18 C 2.533554 6.251080 9.921153 4.310608 5.663571 19 C 6.520478 2.334137 2.339983 4.850329 4.315270 20 C 7.351259 4.101292 2.349969 4.127215 4.584234 21 C 5.785964 3.398214 5.780950 4.212605 1.338930 22 C 1.710414 5.995835 10.105434 5.029558 5.790908 23 C 7.461955 3.583663 1.340134 4.976934 4.847341 24 C 3.971548 7.625172 11.066245 5.109824 6.664125 25 C 6.972333 4.996138 6.158269 4.057216 2.083936 26 C 4.692821 8.701699 12.365069 6.454022 7.743872 27 C 4.962943 8.058717 10.998902 4.864464 6.831492 28 C 6.063826 9.974495 13.459350 7.381830 8.795560 29 C 6.277198 9.416884 12.210324 6.034877 8.000948 30 C 6.748618 10.300147 13.393075 7.205222 8.914270 31 C 8.171458 11.688412 14.645484 8.433912 10.168939 32 H 2.788697 2.392709 6.060124 3.295887 4.033134 33 H 3.237595 3.871866 7.397299 2.524451 2.072526 34 H 3.184449 2.297185 6.429744 3.339469 2.055319 35 H 4.386352 4.975565 6.911500 2.509621 5.180936 36 H 4.820889 3.962368 5.426327 3.091364 5.111995 37 H 3.909500 4.669161 7.042532 3.830691 5.900340 38 H 5.131693 4.526994 6.303608 0.971611 2.522112 39 H 6.390378 4.478907 4.486603 2.329228 3.892941 40 H 6.938448 2.573653 2.603172 5.817622 4.982939 41 H 8.298650 5.180657 2.588993 4.749551 5.408952 42 H 5.647993 2.989264 5.847993 4.863739 2.123836 43 H 2.442646 6.799238 11.062434 6.058828 6.586200 44 H 7.925658 5.989493 6.567469 4.655835 3.121515 45 H 4.421964 8.665117 12.603647 6.929667 7.923560 46 H 4.891787 7.449637 10.080237 3.974484 6.227931 47 H 6.760978 10.823741 14.448497 8.406165 9.670233 48 H 7.097713 9.898827 12.326309 6.215563 8.357288 6 7 8 9 10 6 N 0.000000 7 N 5.203025 0.000000 8 N 7.027394 2.251545 0.000000 9 N 7.589322 10.923288 13.010458 0.000000 10 C 3.205655 2.955443 4.401864 10.342511 0.000000 11 C 2.479641 4.452602 5.824760 10.009562 1.553515 12 C 3.577023 2.420269 3.594024 10.429510 1.543455 13 C 4.635802 3.281354 4.147155 11.758917 1.526416 14 C 2.980557 5.376983 6.881290 10.011429 2.539313 15 C 1.295157 4.924458 6.455869 8.845126 2.526068 16 C 5.504950 4.073986 4.244971 12.875656 2.557991 17 C 5.433922 3.599414 4.518290 12.112256 2.540509 18 C 1.375761 6.063863 7.815618 6.845052 4.389406 19 C 6.826530 4.960318 4.705169 14.158599 3.846193 20 C 6.768725 4.566513 4.954267 13.456264 3.829659 21 C 6.082162 2.197309 1.320991 12.480337 3.520687 22 C 2.309285 6.452252 7.902156 7.752539 4.739209 23 C 7.344986 5.141092 5.021503 14.396192 4.310327 24 C 2.448340 6.836784 8.749046 5.378771 5.505048 25 C 6.508590 1.320318 1.352083 12.073348 4.057654 26 C 3.734361 7.966395 9.785457 4.820124 6.773332 27 C 2.820199 6.744497 8.839537 4.820642 5.592372 28 C 4.865046 8.864955 10.772566 3.501867 7.877314 29 C 4.201633 7.780683 9.917909 3.501866 6.883880 30 C 5.055764 8.785334 10.837190 2.586275 7.929371 31 C 6.448267 9.938385 12.015814 1.159538 9.249037 32 H 3.318588 4.917129 5.905605 10.904796 2.132878 33 H 3.016352 2.715072 4.196173 9.461557 2.150481 34 H 3.976351 3.295343 3.911192 11.031339 2.194092 35 H 2.727252 5.317027 7.084336 9.206281 2.809480 36 H 4.013080 5.451803 6.765812 10.958647 2.750604 37 H 3.219410 6.383853 7.831102 10.051181 3.485399 38 H 3.789199 2.023030 4.123992 9.713661 1.926979 39 H 5.191358 3.548488 4.891870 11.393443 2.707934 40 H 7.568430 5.763484 5.186923 15.009689 4.704457 41 H 7.498476 5.174002 5.593587 13.844793 4.699369 42 H 6.385554 3.221621 2.148509 13.037786 3.915559 43 H 3.348621 7.281502 8.626262 7.722902 5.746991 44 H 7.238792 2.096551 2.144190 12.320976 4.891280 45 H 4.094741 8.305797 9.959118 5.620098 7.045578 46 H 2.438409 6.058906 8.211896 5.637255 4.835549 47 H 5.828332 9.780688 11.619605 3.483525 8.844188 48 H 4.828218 7.978641 10.180998 3.483618 7.226902 11 12 13 14 15 11 C 0.000000 12 C 2.538291 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890682 3.054490 0.000000 15 C 1.500127 2.875941 3.848035 2.482098 0.000000 16 C 3.166502 3.065069 1.390018 3.839916 4.483771 17 C 3.538052 3.649307 1.392199 3.572837 4.871192 18 C 3.659905 4.399550 5.860718 4.259015 2.213799 19 C 4.437054 4.368983 2.443171 4.851088 5.816032 20 C 4.712109 4.804172 2.431714 4.632996 6.126001 21 C 4.793161 2.523302 3.432008 5.994443 5.376397 22 C 3.902000 4.473147 6.136954 4.769588 2.429328 23 C 5.049810 5.066535 2.783928 5.156509 6.496900 24 C 4.919565 5.542534 6.993272 5.289487 3.573940 25 C 5.581898 3.463915 3.998473 6.491547 6.156851 26 C 6.147934 6.641527 8.275742 6.581004 4.716046 27 C 5.192991 5.851694 7.016094 5.293011 4.108648 28 C 7.334416 7.786303 9.377382 7.639401 5.959998 29 C 6.551301 7.122165 8.281908 6.557173 5.490357 30 C 7.511782 8.000729 9.384505 7.633009 6.287706 31 C 8.883468 9.330089 10.682221 8.930869 7.696157 32 H 1.090444 2.802551 2.631672 2.152811 2.108977 33 H 2.846866 1.088511 3.443914 4.168691 2.625043 34 H 2.715691 1.085497 2.893283 4.193787 3.014329 35 H 2.153031 4.160559 3.517810 1.086985 2.719765 36 H 2.163812 4.222203 2.679169 1.088689 3.432264 37 H 2.157665 4.687472 3.994579 1.088454 2.727250 38 H 3.217736 2.427655 2.677452 3.755681 3.736362 39 H 3.717573 3.897316 2.125058 3.559856 4.885351 40 H 5.154138 5.039846 3.415765 5.642147 6.465786 41 H 5.587201 5.717214 3.413991 5.323384 6.974511 42 H 4.944415 2.859155 3.757837 6.230417 5.516145 43 H 4.933503 5.329284 7.130313 5.814511 3.485268 44 H 6.436158 4.443556 4.780184 7.212096 7.011046 45 H 6.334647 6.774703 8.534184 6.909335 4.843472 46 H 4.538770 5.294551 6.183690 4.506884 3.701291 47 H 8.271934 8.666057 10.353199 8.622278 6.853583 48 H 7.011180 7.585726 8.538279 6.864778 6.119091 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618423 6.743390 0.000000 19 C 1.380333 2.780296 7.972735 0.000000 20 C 2.749366 1.388152 8.081098 2.420921 0.000000 21 C 3.410190 4.182587 6.835402 4.137863 4.804455 22 C 6.631306 7.218492 1.368562 7.985204 8.492137 23 C 2.357800 2.379832 8.595048 1.383289 1.382094 24 C 7.887268 7.714763 1.466507 9.230667 9.083087 25 C 4.525451 4.136473 7.346417 5.119479 4.767175 26 C 9.089893 9.062527 2.502921 10.450797 10.429979 27 C 8.090190 7.498793 2.474293 9.377729 8.863206 28 C 10.281858 10.051552 3.768556 11.632732 11.428960 29 C 9.405945 8.661321 3.750444 10.674918 10.012730 30 C 10.428278 9.876616 4.258808 11.739297 11.244485 31 C 11.771058 11.091114 5.685525 13.066029 12.446820 32 H 2.762397 3.830048 4.305486 3.980385 4.796178 33 H 4.117750 4.453522 3.629604 5.440119 5.704098 34 H 2.948160 4.200938 4.649670 4.234562 5.202924 35 H 4.558847 3.782828 4.044250 5.574274 4.941270 36 H 3.382814 2.935962 5.318159 4.157767 3.786383 37 H 4.561004 4.568245 4.301003 5.514443 5.516823 38 H 3.949645 2.843526 4.894645 4.995276 4.152068 39 H 3.343196 1.079627 6.517259 3.859878 2.142566 40 H 2.146529 3.859127 8.637474 1.078883 3.402858 41 H 3.828841 2.159427 8.837341 3.391429 1.079591 42 H 3.352346 4.695425 7.064561 4.016672 5.210476 43 H 7.543626 8.250132 2.210231 8.889188 9.512183 44 H 5.393060 4.649578 8.084479 5.858457 5.161916 45 H 9.206664 9.449144 2.733179 10.574470 10.794658 46 H 7.335910 6.550476 2.659925 8.574925 7.899361 47 H 11.206667 11.074414 4.641036 12.568246 12.452117 48 H 9.748082 8.748526 4.615037 10.958677 10.061753 21 22 23 24 25 21 C 0.000000 22 C 6.793690 0.000000 23 C 4.761534 8.800721 0.000000 24 C 7.894497 2.531960 9.737668 0.000000 25 C 2.087005 7.656753 5.202805 8.120749 0.000000 26 C 8.911779 3.018312 11.033243 1.399057 9.211085 27 C 8.137099 3.764816 9.690897 1.398694 8.027190 28 C 9.994373 4.398011 12.129391 2.417511 10.091101 29 C 9.307824 4.943787 10.916939 2.418222 9.018840 30 C 10.178134 5.202447 12.081171 2.792497 10.007188 31 C 11.433095 6.605726 13.345981 4.219234 11.120065 32 H 4.767444 4.221552 4.828847 5.677503 5.908404 33 H 3.238564 3.780568 6.088448 4.659889 3.879948 34 H 2.642437 4.405276 5.187716 5.935576 4.126639 35 H 6.315778 4.845764 5.702793 4.825087 6.493866 36 H 5.972679 5.788598 4.297498 6.343648 6.424675 37 H 6.863906 4.692891 5.909911 5.329678 7.510056 38 H 3.744514 5.590068 5.041185 5.597944 3.221781 39 H 4.668597 7.182808 3.363089 7.318373 4.214530 40 H 4.589335 8.502380 2.156368 9.958997 5.817314 41 H 5.635755 9.353860 2.136958 9.740485 5.275352 42 H 1.077117 6.821523 4.895564 8.236596 3.143421 43 H 7.509639 1.076279 9.768048 2.938030 8.440546 44 H 3.127857 8.504091 5.727979 8.730847 1.077052 45 H 9.002102 2.719900 11.277089 2.156547 9.519765 46 H 7.559054 4.026795 8.790250 2.139380 7.346963 47 H 10.826423 5.056085 13.115478 3.397032 10.980933 48 H 9.680210 5.882107 11.067728 3.398028 9.178472 26 27 28 29 30 26 C 0.000000 27 C 2.409060 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782869 1.382021 2.421531 0.000000 30 C 2.404936 2.404321 1.398979 1.397751 0.000000 31 C 3.708838 3.709095 2.447016 2.446799 1.426737 32 H 6.799051 6.117863 8.060059 7.492228 8.367236 33 H 5.702431 5.011375 6.811499 6.242619 7.048874 34 H 6.925472 6.452527 8.162652 7.764501 8.537462 35 H 6.176631 4.575011 7.102029 5.756478 6.926035 36 H 7.653062 6.268392 8.693755 7.497666 8.629608 37 H 6.516328 5.460054 7.589812 6.700482 7.673681 38 H 6.892701 5.300986 7.758102 6.379139 7.537801 39 H 8.694728 6.924760 9.575929 7.995239 9.268739 40 H 11.122370 10.211557 12.352715 11.536051 12.546732 41 H 11.112846 9.387621 12.037049 10.457407 11.742797 42 H 9.188847 8.633443 10.350406 9.859312 10.659967 43 H 2.908903 4.307663 4.241889 5.305519 5.281796 44 H 9.824009 8.497710 10.602640 9.381563 10.402904 45 H 1.080644 3.393947 2.125432 3.863450 3.378877 46 H 3.383049 1.079603 3.861670 2.141022 3.387124 47 H 2.140218 3.862369 1.080225 3.399643 2.152009 48 H 3.863216 2.141658 3.399798 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763963 0.000000 33 H 8.366988 3.319222 0.000000 34 H 9.907337 2.561731 1.772709 0.000000 35 H 8.161487 3.051414 4.244660 4.686013 0.000000 36 H 9.898724 2.502809 4.719373 4.513339 1.770777 37 H 8.971052 2.478393 4.894440 4.821798 1.768307 38 H 8.710418 4.021773 2.544126 3.481990 3.453664 39 H 10.415092 4.277497 4.487895 4.651851 3.448416 40 H 13.899913 4.516057 6.118431 4.701690 6.457481 41 H 12.880637 5.765095 6.551791 6.204430 5.487511 42 H 11.960959 4.685865 3.630708 2.540680 6.707751 43 H 6.614783 5.155004 4.595970 5.165226 5.903892 44 H 11.428441 6.842690 4.767081 5.174611 7.102732 45 H 4.570365 6.834748 5.860331 6.894710 6.662658 46 H 4.584828 5.545405 4.571830 5.994238 3.685895 47 H 2.667562 8.937715 7.673587 8.976307 8.129322 48 H 2.667333 8.014718 6.761059 8.326220 5.952535 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934658 4.792293 0.000000 39 H 3.059880 4.607854 2.382186 0.000000 40 H 4.979678 6.182962 5.966912 4.938681 0.000000 41 H 4.435863 6.200982 4.706970 2.493514 4.286020 42 H 6.207216 6.988979 4.556922 5.337695 4.232781 43 H 6.830369 5.665982 6.565133 8.234291 9.340542 44 H 7.101931 8.264592 3.738752 4.570568 6.584993 45 H 7.988430 6.768063 7.382682 9.192948 11.158975 46 H 5.410727 4.805273 4.444037 5.922285 9.458639 47 H 9.688887 8.520385 8.766486 10.624757 13.251603 48 H 7.717752 7.077315 6.503415 7.978840 11.875536 41 42 43 44 45 41 H 0.000000 42 H 6.127976 0.000000 43 H 10.392736 7.468026 0.000000 44 H 5.469931 4.156117 9.291547 0.000000 45 H 11.550849 9.159807 2.245322 10.209853 0.000000 46 H 8.376748 8.114733 4.776063 7.790091 4.281943 47 H 13.082094 11.137605 4.689749 11.500089 2.448498 48 H 10.400433 10.316876 6.323667 9.432983 4.943776 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900275 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089490334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691318729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000001 -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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2791 2596. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000279 -0.000003337 -0.000002213 2 9 0.000000570 -0.000003567 -0.000000507 3 9 -0.000000260 -0.000000039 -0.000000815 4 8 -0.000000195 0.000001677 0.000000132 5 7 -0.000000982 -0.000001582 0.000003760 6 7 0.000000009 0.000000056 -0.000000706 7 7 -0.000000958 0.000000569 0.000004022 8 7 0.000000021 -0.000001962 0.000005488 9 7 -0.000001149 0.000004818 0.000000788 10 6 -0.000000446 -0.000000918 0.000000413 11 6 0.000000705 -0.000000398 -0.000002099 12 6 0.000000259 -0.000002351 0.000001533 13 6 0.000000134 -0.000000333 -0.000000397 14 6 0.000000554 0.000001198 -0.000002864 15 6 0.000001083 -0.000000591 -0.000002077 16 6 0.000000850 -0.000001536 -0.000000898 17 6 -0.000000095 0.000001466 0.000000188 18 6 0.000000558 -0.000000645 -0.000001433 19 6 -0.000000832 -0.000001852 -0.000001262 20 6 -0.000000027 0.000001386 0.000000031 21 6 -0.000000566 -0.000003542 0.000003016 22 6 0.000000399 -0.000002526 -0.000001563 23 6 0.000000827 -0.000000101 0.000000225 24 6 0.000000059 0.000000315 -0.000001255 25 6 -0.000001529 -0.000000923 0.000004432 26 6 0.000000369 0.000000058 -0.000001480 27 6 -0.000000178 0.000002307 -0.000000328 28 6 -0.000000617 0.000000829 -0.000000741 29 6 0.000000057 0.000003419 0.000000307 30 6 -0.000000362 0.000002882 -0.000000256 31 6 0.000001056 0.000004069 -0.000000672 32 1 0.000000507 -0.000001936 -0.000002076 33 1 -0.000000116 -0.000001699 0.000001397 34 1 -0.000000144 -0.000003113 0.000000913 35 1 0.000000315 0.000002264 -0.000002538 36 1 0.000000496 0.000001205 -0.000003305 37 1 0.000001012 0.000000675 -0.000004549 38 1 -0.000000347 0.000001464 0.000001955 39 1 -0.000000192 0.000002571 0.000000520 40 1 0.000000680 -0.000002953 -0.000000903 41 1 -0.000000380 0.000002747 0.000000351 42 1 -0.000000674 -0.000004030 0.000003184 43 1 0.000000636 -0.000003258 -0.000001663 44 1 -0.000001524 0.000000556 0.000006284 45 1 0.000000356 -0.000001621 -0.000001116 46 1 -0.000000157 0.000002889 -0.000000540 47 1 0.000000247 0.000000446 -0.000000707 48 1 -0.000000310 0.000004945 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000833 RMS 0.000000206 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= -1.57D-10 DEPred=-1.19D-10 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.06D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00100 0.00270 0.00339 0.00439 0.00640 Eigenvalues --- 0.00827 0.01008 0.01342 0.01371 0.01601 Eigenvalues --- 0.01751 0.01856 0.01919 0.02110 0.02118 Eigenvalues --- 0.02180 0.02187 0.02201 0.02224 0.02226 Eigenvalues --- 0.02234 0.02241 0.02256 0.02260 0.02285 Eigenvalues --- 0.02290 0.02315 0.02319 0.02331 0.02437 Eigenvalues --- 0.02493 0.02537 0.02637 0.03261 0.03994 Eigenvalues --- 0.04674 0.04991 0.05152 0.05422 0.05590 Eigenvalues --- 0.05675 0.05748 0.05991 0.06232 0.06514 Eigenvalues --- 0.07585 0.08213 0.08317 0.09285 0.12541 Eigenvalues --- 0.15102 0.15485 0.15922 0.15976 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16020 0.16046 0.16111 0.16555 0.17106 Eigenvalues --- 0.18185 0.19298 0.20188 0.21854 0.22160 Eigenvalues --- 0.22784 0.22874 0.23142 0.23971 0.24040 Eigenvalues --- 0.24372 0.24586 0.24842 0.25029 0.25090 Eigenvalues --- 0.25101 0.25535 0.25886 0.26311 0.27828 Eigenvalues --- 0.28349 0.29301 0.29485 0.30251 0.31544 Eigenvalues --- 0.32504 0.33430 0.33834 0.34748 0.34960 Eigenvalues --- 0.34980 0.35004 0.35281 0.35330 0.35841 Eigenvalues --- 0.35934 0.35948 0.35974 0.36025 0.36066 Eigenvalues --- 0.36150 0.36309 0.36384 0.36519 0.36611 Eigenvalues --- 0.37537 0.41321 0.42114 0.42651 0.42933 Eigenvalues --- 0.43560 0.45121 0.46092 0.46432 0.46942 Eigenvalues --- 0.47184 0.47354 0.48041 0.48160 0.48182 Eigenvalues --- 0.48510 0.49611 0.50131 0.50840 0.52866 Eigenvalues --- 0.53366 0.53763 0.55727 0.57482 0.61614 Eigenvalues --- 0.65753 0.66278 1.28691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.92349284D-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= 9.98888795D-04 Quartic linear search produced a step of 0.00875. Iteration 1 RMS(Cart)= 0.00005525 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 3.29451 -0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 -0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 -0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 -0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 -0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 -0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91276 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 -0.00000 0.00000 0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 -0.00000 -0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 -0.00000 0.00000 0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 -0.00000 -0.00000 -0.00000 1.93885 A16 1.94812 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 0.00000 -0.00000 0.00000 0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 -0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 -0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 -0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 0.00000 0.00000 0.00000 0.00000 1.95421 A26 1.90687 0.00000 0.00000 0.00000 0.00000 1.90687 A27 2.13836 -0.00000 -0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11104 A29 2.03379 0.00000 -0.00000 0.00000 0.00000 2.03379 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 -0.00000 -0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 -0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 -0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 0.00000 -0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 -0.00000 -0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 -0.00000 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0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D121 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.955554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565447 2.600268 2 9 0 -3.557370 -0.953316 1.730686 3 9 0 -6.923467 -0.956981 -1.511537 4 8 0 -0.782678 0.321583 -1.211029 5 7 0 -2.189128 1.986008 0.814486 6 7 0 1.564808 -1.041869 0.234375 7 7 0 -1.981153 2.728943 -0.293573 8 7 0 -3.804602 3.455128 0.809669 9 7 0 8.665379 0.763598 -1.745530 10 6 0 -1.503738 -0.182141 -0.113743 11 6 0 -0.863226 -1.543664 0.272791 12 6 0 -1.379965 0.813899 1.058791 13 6 0 -2.968526 -0.394366 -0.486968 14 6 0 -0.774295 -2.471374 -0.935587 15 6 0 0.493062 -1.361749 0.887421 16 6 0 -3.929555 -0.772193 0.443525 17 6 0 -3.407220 -0.214686 -1.795969 18 6 0 2.657878 -0.933073 1.062674 19 6 0 -5.260597 -0.967918 0.134753 20 6 0 -4.734062 -0.400651 -2.159114 21 6 0 -3.284876 2.422192 1.448373 22 6 0 2.398483 -1.180462 2.383460 23 6 0 -5.637340 -0.774456 -1.182108 24 6 0 3.955109 -0.572921 0.481189 25 6 0 -2.974984 3.596990 -0.248509 26 6 0 5.120969 -0.531329 1.253458 27 6 0 4.035321 -0.262262 -0.880208 28 6 0 6.332756 -0.187250 0.687130 29 6 0 5.242437 0.082447 -1.458161 30 6 0 6.399871 0.122162 -0.675552 31 6 0 7.649664 0.476202 -1.265683 32 1 0 -1.516934 -1.985105 1.025694 33 1 0 -0.337445 1.115230 1.143693 34 1 0 -1.704091 0.377403 1.998322 35 1 0 -0.100686 -2.048327 -1.676410 36 1 0 -1.755731 -2.607396 -1.386726 37 1 0 -0.394031 -3.445177 -0.632538 38 1 0 -1.025551 1.257996 -1.301431 39 1 0 -2.679311 0.072196 -2.539905 40 1 0 -5.971861 -1.256613 0.892874 41 1 0 -5.067169 -0.260388 -3.176406 42 1 0 -3.652508 1.968792 2.353612 43 1 0 3.073154 -1.159009 3.221754 44 1 0 -3.096825 4.356195 -1.002700 45 1 0 5.086756 -0.774234 2.305893 46 1 0 3.134944 -0.294596 -1.475035 47 1 0 7.228187 -0.158799 1.290686 48 1 0 5.295621 0.321603 -2.510374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432937 0.000000 3 F 8.723518 4.673610 0.000000 4 O 4.519303 4.240045 6.279675 0.000000 5 N 4.941412 3.369145 6.040325 2.975084 0.000000 6 N 2.557700 5.336993 8.666384 3.075529 4.857633 7 N 5.852703 4.487886 6.284579 2.841382 1.350186 8 N 7.008674 4.510408 5.880648 4.799412 2.183596 9 N 9.328721 12.822928 15.685256 9.473481 11.219104 10 C 3.786986 2.866014 5.650457 1.406308 2.456062 11 C 2.829775 3.119677 6.344646 2.384818 3.809204 12 C 3.543683 2.883676 6.361840 2.398169 1.445084 13 C 4.970018 2.361600 4.124055 2.411386 2.822663 14 C 3.954066 4.142345 6.359042 2.806518 4.993272 15 C 1.743381 4.157393 7.805366 2.977350 4.290331 16 C 5.209871 1.352077 3.580491 3.719777 3.282434 17 C 6.196911 3.606302 3.604982 2.741890 3.625090 18 C 2.533555 6.251077 9.921155 4.310605 5.663577 19 C 6.520467 2.334138 2.339984 4.850331 4.315280 20 C 7.351251 4.101291 2.349969 4.127217 4.584226 21 C 5.785938 3.398236 5.780936 4.212597 1.338929 22 C 1.710413 5.995823 10.105429 5.029540 5.790888 23 C 7.461945 3.583662 1.340135 4.976936 4.847341 24 C 3.971548 7.625174 11.066249 5.109830 6.664147 25 C 6.972297 4.996166 6.158280 4.057210 2.083937 26 C 4.692822 8.701689 12.365064 6.454006 7.743849 27 C 4.962945 8.058739 10.998920 4.864507 6.831579 28 C 6.063827 9.974491 13.459349 7.381823 8.795555 29 C 6.277200 9.416908 12.210343 6.034920 8.001039 30 C 6.748621 10.300160 13.393086 7.205242 8.914317 31 C 8.171462 11.688429 14.645498 8.433936 10.168994 32 H 2.788696 2.392693 6.060129 3.295887 4.033137 33 H 3.237554 3.871868 7.397296 2.524445 2.072526 34 H 3.184423 2.297191 6.429742 3.339470 2.055320 35 H 4.386369 4.975542 6.911480 2.509615 5.180928 36 H 4.820897 3.962340 5.426319 3.091378 5.111998 37 H 3.909522 4.669145 7.042535 3.830689 5.900341 38 H 5.131658 4.527002 6.303624 0.971611 2.522106 39 H 6.390371 4.478907 4.486603 2.329232 3.892928 40 H 6.938435 2.573652 2.603176 5.817623 4.982951 41 H 8.298644 5.180656 2.588991 4.749554 5.408940 42 H 5.647976 2.989282 5.847965 4.863732 2.123837 43 H 2.442644 6.799224 11.062427 6.058808 6.586174 44 H 7.925621 5.989525 6.567491 4.655832 3.121516 45 H 4.421965 8.665094 12.603636 6.929633 7.923492 46 H 4.891791 7.449673 10.080264 3.974561 6.228066 47 H 6.760978 10.823729 14.448490 8.406147 9.670201 48 H 7.097714 9.898862 12.326336 6.215626 8.357416 6 7 8 9 10 6 N 0.000000 7 N 5.203037 0.000000 8 N 7.027411 2.251544 0.000000 9 N 7.589325 10.923343 13.010527 0.000000 10 C 3.205665 2.955449 4.401863 10.342538 0.000000 11 C 2.479642 4.452606 5.824762 10.009565 1.553514 12 C 3.577041 2.420270 3.594025 10.429559 1.543455 13 C 4.635808 3.281367 4.147155 11.758938 1.526415 14 C 2.980553 5.376986 6.881286 10.011418 2.539311 15 C 1.295157 4.924454 6.455871 8.845129 2.526067 16 C 5.504952 4.074008 4.244988 12.875675 2.557988 17 C 5.433929 3.599418 4.518273 12.112277 2.540509 18 C 1.375761 6.063858 7.815623 6.845055 4.389408 19 C 6.826533 4.960343 4.705186 14.158617 3.846191 20 C 6.768730 4.566520 4.954251 13.456283 3.829658 21 C 6.082182 2.197309 1.320991 12.480407 3.520683 22 C 2.309284 6.452222 7.902137 7.752543 4.739198 23 C 7.344989 5.141109 5.021502 14.396209 4.310326 24 C 2.448340 6.836795 8.749068 5.378774 5.505058 25 C 6.508602 1.320317 1.352083 12.073411 4.057655 26 C 3.734363 7.966355 9.785428 4.820126 6.773324 27 C 2.820198 6.744584 8.839630 4.820645 5.592411 28 C 4.865048 8.864934 10.772556 3.501868 7.877313 29 C 4.201633 7.780775 9.918011 3.501868 6.883919 30 C 5.055766 8.785373 10.837242 2.586276 7.929393 31 C 6.448270 9.938434 12.015876 1.159537 9.249062 32 H 3.318586 4.917135 5.905610 10.904796 2.132878 33 H 3.016372 2.715066 4.196174 9.461612 2.150478 34 H 3.976373 3.295344 3.911194 11.031386 2.194095 35 H 2.727256 5.317021 7.084321 9.206281 2.809472 36 H 4.013081 5.451817 6.765812 10.958644 2.750608 37 H 3.219391 6.383856 7.831103 10.051142 3.485398 38 H 3.789200 2.023027 4.123985 9.713691 1.926982 39 H 5.191369 3.548483 4.891845 11.393466 2.707936 40 H 7.568429 5.763511 5.186949 15.009705 4.704454 41 H 7.498483 5.174004 5.593561 13.844813 4.699369 42 H 6.385579 3.221621 2.148508 13.037860 3.915554 43 H 3.348621 7.281464 8.626236 7.722908 5.746978 44 H 7.238803 2.096552 2.144189 12.321039 4.891285 45 H 4.094745 8.305710 9.959038 5.620098 7.045554 46 H 2.438406 6.059050 8.212040 5.637256 4.835611 47 H 5.828334 9.780638 11.619564 3.483525 8.844178 48 H 4.828216 7.978780 10.181145 3.483621 7.226955 11 12 13 14 15 11 C 0.000000 12 C 2.538291 0.000000 13 C 2.516030 2.524441 0.000000 14 C 1.526018 3.890681 3.054484 0.000000 15 C 1.500127 2.875942 3.848034 2.482100 0.000000 16 C 3.166495 3.065070 1.390017 3.839900 4.483767 17 C 3.538058 3.649302 1.392199 3.572841 4.871194 18 C 3.659906 4.399558 5.860719 4.259017 2.213799 19 C 4.437050 4.368985 2.443172 4.851074 5.816030 20 C 4.712113 4.804166 2.431713 4.632997 6.126002 21 C 4.793161 2.523304 3.431999 5.994436 5.376401 22 C 3.901998 4.473130 6.136945 4.769596 2.429327 23 C 5.049809 5.066532 2.783928 5.156502 6.496899 24 C 4.919565 5.542554 6.993278 5.289483 3.573939 25 C 5.581900 3.463916 3.998479 6.491545 6.156848 26 C 6.147937 6.641512 8.275734 6.581020 4.716048 27 C 5.192991 5.851766 7.016122 5.292980 4.108647 28 C 7.334419 7.786302 9.377380 7.639411 5.959999 29 C 6.551302 7.122238 8.281937 6.557145 5.490357 30 C 7.511785 8.000769 9.384521 7.633001 6.287708 31 C 8.883471 9.330135 10.682240 8.930859 7.696160 32 H 1.090444 2.802549 2.631675 2.152811 2.108976 33 H 2.846864 1.088512 3.443911 4.168689 2.625041 34 H 2.715697 1.085498 2.893284 4.193790 3.014338 35 H 2.153030 4.160556 3.517793 1.086985 2.719771 36 H 2.163812 4.222205 2.679167 1.088690 3.432266 37 H 2.157665 4.687472 3.994580 1.088454 2.727248 38 H 3.217735 2.427649 2.677462 3.755684 3.736351 39 H 3.717583 3.897311 2.125058 3.559869 4.885357 40 H 5.154130 5.039847 3.415765 5.642128 6.465780 41 H 5.587207 5.717207 3.413990 5.323391 6.974514 42 H 4.944417 2.859158 3.757824 6.230410 5.516155 43 H 4.933501 5.329263 7.130302 5.814520 3.485267 44 H 6.436161 4.443558 4.780195 7.212097 7.011043 45 H 6.334652 6.774653 8.534164 6.909370 4.843477 46 H 4.538769 5.294661 6.183735 4.506829 3.701291 47 H 8.271936 8.666037 10.353189 8.622297 6.853585 48 H 7.011179 7.585825 8.538320 6.864732 6.119089 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618422 6.743392 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749364 1.388152 8.081100 2.420921 0.000000 21 C 3.410194 4.182564 6.835415 4.137863 4.804429 22 C 6.631297 7.218486 1.368563 7.985197 8.492131 23 C 2.357799 2.379833 8.595048 1.383288 1.382094 24 C 7.887272 7.714769 1.466506 9.230671 9.083092 25 C 4.525471 4.136464 7.346415 5.119502 4.767169 26 C 9.089885 9.062521 2.502921 10.450791 10.429974 27 C 8.090213 7.498820 2.474292 9.377750 8.863229 28 C 10.281855 10.051551 3.768556 11.632730 11.428959 29 C 9.405970 8.661349 3.750444 10.674941 10.012754 30 C 10.428291 9.876631 4.258810 11.739310 11.244499 31 C 11.771075 11.091133 5.685528 13.066046 12.446837 32 H 2.762393 3.830058 4.305485 3.980384 4.796186 33 H 4.117749 4.453516 3.629610 5.440119 5.704092 34 H 2.948162 4.200936 4.649684 4.234562 5.202919 35 H 4.558825 3.782817 4.044262 5.574252 4.941256 36 H 3.382795 2.935976 5.318164 4.157749 3.786391 37 H 4.560997 4.568255 4.300995 5.514438 5.516833 38 H 3.949656 2.843538 4.894632 4.995291 4.152081 39 H 3.343196 1.079627 6.517264 3.859880 2.142565 40 H 2.146529 3.859128 8.637471 1.078883 3.402859 41 H 3.828839 2.159427 8.837344 3.391428 1.079591 42 H 3.352341 4.695398 7.064581 4.016659 5.210443 43 H 7.543615 8.250123 2.210232 8.889179 9.512174 44 H 5.393085 4.649578 8.084475 5.858488 5.161920 45 H 9.206644 9.449127 2.733180 10.574455 10.794643 46 H 7.335947 6.550519 2.659927 8.574957 7.899397 47 H 11.206657 11.074405 4.641036 12.568238 12.452109 48 H 9.748117 8.748567 4.615037 10.958709 10.061788 21 22 23 24 25 21 C 0.000000 22 C 6.793679 0.000000 23 C 4.761520 8.800714 0.000000 24 C 7.894525 2.531961 9.737672 0.000000 25 C 2.087006 7.656727 5.202815 8.120764 0.000000 26 C 8.911762 3.018312 11.033237 1.399057 9.211047 27 C 8.137190 3.764818 9.690916 1.398693 8.027282 28 C 9.994375 4.398012 12.129389 2.417511 10.091082 29 C 9.307922 4.943790 10.916961 2.418222 9.018940 30 C 10.178189 5.202450 12.081183 2.792500 10.007233 31 C 11.433160 6.605731 13.345996 4.219237 11.120122 32 H 4.767446 4.221549 4.828851 5.677500 5.908409 33 H 3.238569 3.780546 6.088444 4.659912 3.879945 34 H 2.642440 4.405268 5.187713 5.935600 4.126641 35 H 6.315764 4.845780 5.702773 4.825094 6.493852 36 H 5.972672 5.788604 4.297491 6.343649 6.424681 37 H 6.863905 4.692900 5.909913 5.329658 7.510055 38 H 3.744506 5.590037 5.041200 5.597943 3.221775 39 H 4.668570 7.182804 3.363089 7.318382 4.214510 40 H 4.589343 8.502371 2.156369 9.958998 5.817344 41 H 5.635724 9.353855 2.136957 9.740491 5.275338 42 H 1.077117 6.821523 4.895537 8.236631 3.143422 43 H 7.509622 1.076279 9.768039 2.938033 8.440512 44 H 3.127857 8.504061 5.728000 8.730858 1.077052 45 H 9.002039 2.719899 11.277074 2.156548 9.519676 46 H 7.559189 4.026800 8.790281 2.139380 7.347111 47 H 10.826397 5.056085 13.115469 3.397032 10.980883 48 H 9.680345 5.882110 11.067759 3.398028 9.178622 26 27 28 29 30 26 C 0.000000 27 C 2.409057 0.000000 28 C 1.381139 2.782154 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404937 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709097 2.447017 2.446801 1.426738 32 H 6.799052 6.117858 8.060059 7.492223 8.367235 33 H 5.702410 5.011460 6.811496 6.242705 7.048919 34 H 6.925464 6.452592 8.162657 7.764568 8.537503 35 H 6.176657 4.574988 7.102050 5.756457 6.926037 36 H 7.653080 6.268372 8.693768 7.497647 8.629606 37 H 6.516342 5.459985 7.589814 6.700414 7.673647 38 H 6.892666 5.301041 7.758080 6.379197 7.537821 39 H 8.694723 6.924791 9.575929 7.995272 9.268757 40 H 11.122362 10.211574 12.352711 11.536071 12.546742 41 H 11.112842 9.387643 12.037049 10.457432 11.742812 42 H 9.188843 8.633533 10.350419 9.859409 10.660028 43 H 2.908903 4.307668 4.241891 5.305525 5.281803 44 H 9.823964 8.497803 10.602614 9.381666 10.402947 45 H 1.080645 3.393946 2.125432 3.863449 3.378877 46 H 3.383047 1.079603 3.861668 2.141021 3.387124 47 H 2.140218 3.862367 1.080225 3.399641 2.152008 48 H 3.863214 2.141658 3.399796 1.080359 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763963 0.000000 33 H 8.367040 3.319216 0.000000 34 H 9.907382 2.561734 1.772710 0.000000 35 H 8.161487 3.051413 4.244659 4.686015 0.000000 36 H 9.898721 2.502806 4.719374 4.513340 1.770776 37 H 8.971015 2.478398 4.894437 4.821805 1.768307 38 H 8.710444 4.021774 2.544111 3.481987 3.453658 39 H 10.415113 4.277511 4.487889 4.651850 3.448413 40 H 13.899927 4.516051 6.118431 4.701690 6.457455 41 H 12.880655 5.765107 6.551784 6.204425 5.487501 42 H 11.961028 4.685866 3.630718 2.540685 6.707739 43 H 6.614790 5.155000 4.595942 5.165212 5.903910 44 H 11.428496 6.842698 4.767078 5.174614 7.102721 45 H 4.570366 6.834753 5.860268 6.894670 6.662703 46 H 4.584829 5.545398 4.571961 5.994335 3.685842 47 H 2.667563 8.937716 7.673561 8.976294 8.129352 48 H 2.667335 8.014711 6.761174 8.326309 5.952495 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934677 4.792293 0.000000 39 H 3.059908 4.607870 2.382196 0.000000 40 H 4.979653 6.182951 5.966926 4.938683 0.000000 41 H 4.435879 6.200997 4.706984 2.493514 4.286020 42 H 6.207204 6.988979 4.556915 5.337667 4.232776 43 H 6.830376 5.665995 6.565097 8.234284 9.340530 44 H 7.101943 8.264594 3.738750 4.570553 6.585031 45 H 7.988464 6.768112 7.382618 9.192932 11.158958 46 H 5.410688 4.805166 4.444142 5.922335 9.458666 47 H 9.688908 8.520404 8.766446 10.624750 13.251593 48 H 7.717719 7.077220 6.503506 7.978886 11.875564 41 42 43 44 45 41 H 0.000000 42 H 6.127937 0.000000 43 H 10.392729 7.468021 0.000000 44 H 5.469926 4.156116 9.291508 0.000000 45 H 11.550837 9.159760 2.245317 10.209755 0.000000 46 H 8.376783 8.114860 4.776070 7.790244 4.281943 47 H 13.082087 11.137593 4.689749 11.500029 2.448496 48 H 10.400468 10.317005 6.323674 9.433142 4.943775 46 47 48 46 H 0.000000 47 H 4.941891 0.000000 48 H 2.473894 4.291113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900284 0.0620530 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5084766167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4686594497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000000 -0.000004 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3163 613. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000327 -0.000003515 -0.000002190 2 9 0.000000269 -0.000003387 -0.000000888 3 9 0.000000198 -0.000000018 -0.000000521 4 8 -0.000000165 0.000001401 0.000000067 5 7 -0.000000349 -0.000001963 0.000002988 6 7 0.000000438 -0.000000110 -0.000001259 7 7 -0.000001048 -0.000000432 0.000003634 8 7 -0.000001295 -0.000002720 0.000004529 9 7 -0.000000505 0.000004915 0.000000408 10 6 0.000000092 -0.000000363 0.000000267 11 6 0.000000373 -0.000000456 -0.000001579 12 6 -0.000000240 -0.000001430 0.000001745 13 6 -0.000000174 -0.000000288 -0.000000374 14 6 0.000000593 0.000000642 -0.000003313 15 6 0.000000703 -0.000000419 -0.000001779 16 6 0.000000171 -0.000001923 -0.000000310 17 6 -0.000000171 0.000001392 0.000000000 18 6 -0.000000237 -0.000000768 -0.000001194 19 6 0.000000446 -0.000001684 -0.000000536 20 6 0.000000026 0.000001374 0.000000082 21 6 -0.000000113 -0.000002880 0.000004033 22 6 0.000000858 -0.000002408 -0.000001451 23 6 -0.000000034 -0.000000019 -0.000000765 24 6 0.000000490 0.000000530 -0.000000865 25 6 -0.000000879 0.000000078 0.000005798 26 6 0.000000627 -0.000000150 -0.000001029 27 6 -0.000000040 0.000002553 -0.000001354 28 6 -0.000000319 0.000000762 -0.000000200 29 6 -0.000000285 0.000003410 0.000000149 30 6 0.000000006 0.000002972 -0.000000668 31 6 -0.000000373 0.000003846 0.000000157 32 1 0.000000574 -0.000001881 -0.000002315 33 1 -0.000000277 -0.000001593 0.000001673 34 1 0.000000006 -0.000003247 0.000000518 35 1 0.000000433 0.000002282 -0.000002677 36 1 0.000000725 0.000001325 -0.000003101 37 1 0.000000933 0.000000785 -0.000004526 38 1 -0.000000604 0.000001333 0.000002015 39 1 -0.000000156 0.000002640 0.000000632 40 1 0.000000452 -0.000002967 -0.000000925 41 1 -0.000000386 0.000002729 0.000000215 42 1 -0.000000567 -0.000004099 0.000003081 43 1 0.000000698 -0.000003327 -0.000001801 44 1 -0.000001383 0.000000390 0.000006147 45 1 0.000000359 -0.000001599 -0.000001354 46 1 -0.000000013 0.000002901 -0.000000449 47 1 0.000000204 0.000000407 -0.000000693 48 1 -0.000000391 0.000004977 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006147 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000119 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= 1.12D-10 DEPred=-4.96D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.66D-04 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00107 0.00261 0.00349 0.00410 0.00630 Eigenvalues --- 0.00814 0.01008 0.01357 0.01404 0.01602 Eigenvalues --- 0.01766 0.01855 0.01924 0.02110 0.02118 Eigenvalues --- 0.02180 0.02186 0.02194 0.02224 0.02226 Eigenvalues --- 0.02233 0.02243 0.02256 0.02260 0.02285 Eigenvalues --- 0.02299 0.02315 0.02321 0.02333 0.02446 Eigenvalues --- 0.02496 0.02538 0.02670 0.03256 0.03974 Eigenvalues --- 0.04654 0.04947 0.05156 0.05434 0.05581 Eigenvalues --- 0.05671 0.05745 0.05991 0.06234 0.06512 Eigenvalues --- 0.07640 0.08155 0.08404 0.09219 0.12645 Eigenvalues --- 0.15172 0.15377 0.15689 0.15974 0.15987 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16019 0.16051 0.16101 0.16668 0.17065 Eigenvalues --- 0.17987 0.19241 0.20292 0.21835 0.22138 Eigenvalues --- 0.22671 0.22858 0.23080 0.23909 0.23986 Eigenvalues --- 0.24373 0.24578 0.24794 0.24996 0.25075 Eigenvalues --- 0.25112 0.25640 0.25985 0.26320 0.27457 Eigenvalues --- 0.28241 0.29260 0.29375 0.30182 0.31372 Eigenvalues --- 0.32436 0.33441 0.33773 0.34781 0.34957 Eigenvalues --- 0.34970 0.34998 0.35197 0.35352 0.35822 Eigenvalues --- 0.35933 0.35936 0.35970 0.36027 0.36070 Eigenvalues --- 0.36154 0.36316 0.36380 0.36504 0.36616 Eigenvalues --- 0.37938 0.41258 0.42101 0.42601 0.42923 Eigenvalues --- 0.43561 0.45163 0.45705 0.46345 0.46880 Eigenvalues --- 0.47200 0.47379 0.48038 0.48139 0.48238 Eigenvalues --- 0.48481 0.49514 0.50758 0.51186 0.52595 Eigenvalues --- 0.53407 0.53857 0.55760 0.57421 0.61160 Eigenvalues --- 0.65460 0.66500 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.84258233D-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: 0.33923 0.66077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003795 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 -0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 -0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 -0.00000 0.00000 2.83483 R21 2.06064 0.00000 -0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 -0.00000 0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 -0.00000 0.00000 2.05410 R27 2.05733 -0.00000 -0.00000 0.00000 -0.00000 2.05733 R28 2.05688 -0.00000 -0.00000 0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 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0.00001 -0.00000 -0.81165 D7 1.31090 0.00000 -0.00001 0.00001 -0.00000 1.31090 D8 3.02666 0.00000 0.00000 -0.00000 0.00000 3.02667 D9 0.01454 0.00000 0.00000 -0.00000 0.00000 0.01454 D10 -1.01170 -0.00000 0.00001 -0.00000 0.00000 -1.01170 D11 1.06392 -0.00000 0.00001 -0.00001 0.00000 1.06392 D12 3.13120 0.00000 0.00001 -0.00000 0.00000 3.13121 D13 1.97050 -0.00000 0.00001 -0.00000 0.00001 1.97050 D14 -2.23707 -0.00000 0.00001 -0.00001 0.00001 -2.23706 D15 -0.16978 0.00000 0.00001 -0.00000 0.00001 -0.16978 D16 -0.02092 0.00000 0.00000 -0.00000 0.00000 -0.02092 D17 3.12702 -0.00000 -0.00000 0.00000 -0.00000 3.12702 D18 -3.01597 0.00000 0.00000 -0.00000 -0.00000 -3.01597 D19 0.13198 -0.00000 -0.00000 0.00000 -0.00000 0.13197 D20 -0.00458 -0.00000 -0.00000 -0.00000 -0.00000 -0.00459 D21 3.13121 0.00000 0.00000 -0.00000 0.00000 3.13121 D22 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D23 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 D24 -0.00388 -0.00000 -0.00001 0.00000 -0.00000 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D61 1.07071 0.00000 0.00001 -0.00001 -0.00000 1.07071 D62 -1.02347 0.00000 0.00001 -0.00001 -0.00000 -1.02348 D63 1.84524 0.00000 0.00002 -0.00000 0.00002 1.84526 D64 -1.29014 0.00000 0.00001 -0.00000 0.00001 -1.29013 D65 -2.27480 0.00000 0.00002 -0.00000 0.00002 -2.27478 D66 0.87301 -0.00000 0.00001 -0.00000 0.00001 0.87302 D67 -0.18600 0.00000 0.00002 -0.00000 0.00002 -0.18598 D68 2.96181 -0.00000 0.00001 -0.00000 0.00001 2.96182 D69 0.00568 0.00000 0.00000 -0.00000 -0.00000 0.00568 D70 3.13884 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D71 -3.13575 0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D72 -0.00259 -0.00000 -0.00000 0.00000 -0.00000 -0.00259 D73 -3.14063 -0.00000 -0.00000 0.00000 0.00000 -3.14063 D74 0.00748 -0.00000 -0.00000 0.00000 0.00000 0.00748 D75 0.00080 -0.00000 0.00000 -0.00000 0.00000 0.00080 D76 -3.13428 -0.00000 -0.00000 0.00000 -0.00000 -3.13428 D77 3.13581 0.00000 0.00000 0.00000 0.00000 3.13581 D78 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D79 0.00253 0.00000 0.00000 -0.00000 0.00000 0.00253 D80 -3.13620 0.00000 0.00000 -0.00000 0.00000 -3.13620 D81 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D83 3.13584 0.00000 0.00000 -0.00000 0.00000 3.13584 D84 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D85 0.00364 -0.00000 -0.00000 0.00000 0.00000 0.00364 D86 -3.13921 0.00000 0.00000 0.00000 0.00001 -3.13920 D87 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D88 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D89 -3.06760 0.00000 0.00004 0.00000 0.00005 -3.06755 D90 0.07371 0.00000 0.00004 0.00000 0.00005 0.07376 D91 0.07619 0.00000 0.00005 0.00000 0.00005 0.07624 D92 -3.06568 0.00000 0.00005 0.00001 0.00005 -3.06563 D93 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D95 -0.00263 0.00000 -0.00000 0.00000 0.00000 -0.00263 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D102 0.00771 0.00000 0.00000 0.00000 0.00001 0.00772 D103 0.00240 -0.00000 0.00000 -0.00000 0.00000 0.00240 D104 -3.13360 0.00000 0.00001 -0.00000 0.00000 -3.13360 D105 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D106 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 -0.00000 0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 -0.00000 0.00000 -0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13433 0.00000 -0.00000 0.00000 -0.00000 3.13432 D112 -0.00428 0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.708091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746121 -1.565468 2.600270 2 9 0 -3.557367 -0.953302 1.730695 3 9 0 -6.923475 -0.956977 -1.511516 4 8 0 -0.782679 0.321559 -1.211044 5 7 0 -2.189109 1.986012 0.814463 6 7 0 1.564804 -1.041872 0.234380 7 7 0 -1.981133 2.728935 -0.293604 8 7 0 -3.804570 3.455146 0.809640 9 7 0 8.665361 0.763648 -1.745519 10 6 0 -1.503737 -0.182152 -0.113749 11 6 0 -0.863229 -1.543673 0.272795 12 6 0 -1.379955 0.813899 1.058776 13 6 0 -2.968528 -0.394374 -0.486967 14 6 0 -0.774300 -2.471392 -0.935576 15 6 0 0.493059 -1.361757 0.887426 16 6 0 -3.929556 -0.772188 0.443534 17 6 0 -3.407225 -0.214705 -1.795967 18 6 0 2.657875 -0.933081 1.062679 19 6 0 -5.260600 -0.967908 0.134768 20 6 0 -4.734069 -0.400666 -2.159107 21 6 0 -3.284849 2.422211 1.448351 22 6 0 2.398482 -1.180479 2.383464 23 6 0 -5.637346 -0.774456 -1.182094 24 6 0 3.955103 -0.572921 0.481195 25 6 0 -2.974955 3.596993 -0.248542 26 6 0 5.120974 -0.531386 1.253450 27 6 0 4.035301 -0.262195 -0.880188 28 6 0 6.332758 -0.187295 0.687124 29 6 0 5.242414 0.082528 -1.458138 30 6 0 6.399859 0.122187 -0.675543 31 6 0 7.649649 0.476241 -1.265673 32 1 0 -1.516939 -1.985107 1.025702 33 1 0 -0.337432 1.115221 1.143675 34 1 0 -1.704084 0.377412 1.998310 35 1 0 -0.100692 -2.048351 -1.676403 36 1 0 -1.755737 -2.607417 -1.386711 37 1 0 -0.394035 -3.445194 -0.632520 38 1 0 -1.025551 1.257971 -1.301454 39 1 0 -2.679317 0.072167 -2.539908 40 1 0 -5.971862 -1.256591 0.892894 41 1 0 -5.067180 -0.260412 -3.176399 42 1 0 -3.652482 1.968824 2.353596 43 1 0 3.073154 -1.159026 3.221757 44 1 0 -3.096793 4.356192 -1.002739 45 1 0 5.086771 -0.774348 2.305873 46 1 0 3.134915 -0.294486 -1.475004 47 1 0 7.228198 -0.158888 1.290669 48 1 0 5.295588 0.321738 -2.510340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432936 0.000000 3 F 8.723517 4.673610 0.000000 4 O 4.519316 4.240046 6.279674 0.000000 5 N 4.941426 3.369150 6.040329 2.975084 0.000000 6 N 2.557700 5.336987 8.666385 3.075528 4.857617 7 N 5.852719 4.487892 6.284584 2.841382 1.350186 8 N 7.008688 4.510417 5.880660 4.799412 2.183596 9 N 9.328720 12.822911 15.685251 9.473466 11.219055 10 C 3.786994 2.866015 5.650457 1.406309 2.456063 11 C 2.829774 3.119677 6.344648 2.384818 3.809204 12 C 3.543697 2.883677 6.361841 2.398170 1.445084 13 C 4.970021 2.361600 4.124055 2.411386 2.822667 14 C 3.954059 4.142349 6.359050 2.806515 4.993272 15 C 1.743380 4.157389 7.805366 2.977353 4.290326 16 C 5.209871 1.352076 3.580492 3.719777 3.282439 17 C 6.196915 3.606302 3.604982 2.741889 3.625094 18 C 2.533554 6.251070 9.921155 4.310609 5.663565 19 C 6.520466 2.334138 2.339984 4.850330 4.315284 20 C 7.351253 4.101291 2.349969 4.127216 4.584230 21 C 5.785951 3.398245 5.780945 4.212598 1.338929 22 C 1.710414 5.995819 10.105429 5.029552 5.790891 23 C 7.461945 3.583662 1.340135 4.976935 4.847345 24 C 3.971548 7.625165 11.066248 5.109828 6.664124 25 C 6.972313 4.996175 6.158292 4.057211 2.083937 26 C 4.692823 8.701688 12.365068 6.454019 7.743857 27 C 4.962943 8.058718 10.998912 4.864480 6.831511 28 C 6.063827 9.974486 13.459352 7.381830 8.795550 29 C 6.277198 9.416886 12.210335 6.034893 8.000969 30 C 6.748620 10.300146 13.393083 7.205232 8.914277 31 C 8.171461 11.688413 14.645494 8.433923 10.168949 32 H 2.788692 2.392693 6.060128 3.295888 4.033140 33 H 3.237568 3.871868 7.397297 2.524450 2.072526 34 H 3.184438 2.297188 6.429737 3.339470 2.055319 35 H 4.386365 4.975545 6.911487 2.509609 5.180925 36 H 4.820889 3.962347 5.426329 3.091375 5.112002 37 H 3.909508 4.669151 7.042545 3.830686 5.900342 38 H 5.131674 4.527001 6.303620 0.971611 2.522105 39 H 6.390376 4.478907 4.486603 2.329229 3.892930 40 H 6.938432 2.573651 2.603176 5.817623 4.982955 41 H 8.298647 5.180656 2.588990 4.749553 5.408944 42 H 5.647989 2.989293 5.847974 4.863734 2.123838 43 H 2.442646 6.799220 11.062427 6.058820 6.586178 44 H 7.925637 5.989534 6.567504 4.655833 3.121517 45 H 4.421966 8.665101 12.603643 6.929658 7.923530 46 H 4.891788 7.449643 10.080250 3.974510 6.227966 47 H 6.760979 10.823730 14.448496 8.406162 9.670214 48 H 7.097713 9.898833 12.326323 6.215585 8.357320 6 7 8 9 10 6 N 0.000000 7 N 5.203021 0.000000 8 N 7.027394 2.251544 0.000000 9 N 7.589323 10.923289 13.010464 0.000000 10 C 3.205660 2.955450 4.401865 10.342522 0.000000 11 C 2.479642 4.452606 5.824764 10.009563 1.553514 12 C 3.577027 2.420271 3.594025 10.429524 1.543455 13 C 4.635806 3.281372 4.147163 11.758926 1.526415 14 C 2.980559 5.376986 6.881291 10.011428 2.539311 15 C 1.295157 4.924451 6.455866 8.845127 2.526066 16 C 5.504949 4.074014 4.244998 12.875662 2.557988 17 C 5.433930 3.599423 4.518282 12.112269 2.540509 18 C 1.375761 6.063849 7.815610 6.845054 4.389406 19 C 6.826531 4.960348 4.705197 14.158607 3.846192 20 C 6.768731 4.566526 4.954262 13.456278 3.829658 21 C 6.082165 2.197309 1.320991 12.480351 3.520686 22 C 2.309284 6.452228 7.902138 7.752542 4.739203 23 C 7.344990 5.141114 5.021514 14.396202 4.310326 24 C 2.448339 6.836773 8.749041 5.378773 5.505051 25 C 6.508587 1.320317 1.352083 12.073349 4.057658 26 C 3.734360 7.966367 9.785435 4.820125 6.773330 27 C 2.820197 6.744510 8.839553 4.820644 5.592385 28 C 4.865045 8.864932 10.772548 3.501868 7.877314 29 C 4.201632 7.780697 9.917927 3.501868 6.883893 30 C 5.055764 8.785331 10.837193 2.586275 7.929380 31 C 6.448268 9.938386 12.015819 1.159537 9.249047 32 H 3.318587 4.917137 5.905615 10.904795 2.132878 33 H 3.016350 2.715069 4.196173 9.461571 2.150479 34 H 3.976361 3.295344 3.911192 11.031357 2.194094 35 H 2.727264 5.317016 7.084321 9.206292 2.809470 36 H 4.013086 5.451821 6.765822 10.958654 2.750609 37 H 3.219397 6.383856 7.831108 10.051158 3.485398 38 H 3.789196 2.023026 4.123983 9.713667 1.926981 39 H 5.191369 3.548486 4.891851 11.393459 2.707935 40 H 7.568426 5.763516 5.186960 15.009693 4.704455 41 H 7.498486 5.174010 5.593573 13.844811 4.699369 42 H 6.385565 3.221622 2.148508 13.037808 3.915558 43 H 3.348621 7.281471 8.626237 7.722907 5.746983 44 H 7.238787 2.096552 2.144189 12.320972 4.891288 45 H 4.094741 8.305754 9.959080 5.620099 7.045571 46 H 2.438407 6.058938 8.211929 5.637256 4.835569 47 H 5.828331 9.780656 11.619578 3.483526 8.844186 48 H 4.828216 7.978670 10.181030 3.483620 7.226919 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516030 2.524442 0.000000 14 C 1.526019 3.890680 3.054487 0.000000 15 C 1.500127 2.875938 3.848034 2.482100 0.000000 16 C 3.166496 3.065071 1.390018 3.839906 4.483765 17 C 3.538058 3.649303 1.392199 3.572844 4.871195 18 C 3.659906 4.399548 5.860718 4.259019 2.213798 19 C 4.437051 4.368985 2.443172 4.851081 5.816029 20 C 4.712113 4.804167 2.431713 4.633002 6.126004 21 C 4.793163 2.523303 3.432007 5.994441 5.376397 22 C 3.901999 4.473134 6.136948 4.769594 2.429327 23 C 5.049811 5.066532 2.783928 5.156509 6.496899 24 C 4.919565 5.542537 6.993274 5.289488 3.573938 25 C 5.581902 3.463917 3.998488 6.491549 6.156845 26 C 6.147935 6.641518 8.275740 6.581011 4.716046 27 C 5.192991 5.851714 7.016104 5.293003 4.108646 28 C 7.334416 7.786299 9.377382 7.639406 5.959997 29 C 6.551301 7.122186 8.281919 6.557166 5.490356 30 C 7.511783 8.000740 9.384512 7.633009 6.287706 31 C 8.883469 9.330103 10.682230 8.930868 7.696158 32 H 1.090444 2.802551 2.631674 2.152811 2.108975 33 H 2.846860 1.088512 3.443913 4.168685 2.625033 34 H 2.715696 1.085498 2.893281 4.193789 3.014334 35 H 2.153030 4.160552 3.517795 1.086985 2.719774 36 H 2.163813 4.222206 2.679172 1.088690 3.432266 37 H 2.157665 4.687471 3.994584 1.088454 2.727248 38 H 3.217735 2.427651 2.677460 3.755682 3.736354 39 H 3.717582 3.897311 2.125058 3.559869 4.885358 40 H 5.154131 5.039847 3.415765 5.642136 6.465779 41 H 5.587208 5.717208 3.413990 5.323396 6.974517 42 H 4.944420 2.859159 3.757831 6.230417 5.516152 43 H 4.933502 5.329268 7.130305 5.814518 3.485268 44 H 6.436163 4.443559 4.780204 7.212100 7.011041 45 H 6.334648 6.774683 8.534177 6.909349 4.843473 46 H 4.538770 5.294583 6.183705 4.506869 3.701289 47 H 8.271934 8.666048 10.353196 8.622286 6.853583 48 H 7.011179 7.585755 8.538294 6.864764 6.119089 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743394 0.000000 19 C 1.380334 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410204 4.182571 6.835400 4.137873 4.804439 22 C 6.631296 7.218490 1.368563 7.985196 8.492134 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887266 7.714769 1.466507 9.230666 9.083093 25 C 4.525481 4.136475 7.346404 5.119513 4.767182 26 C 9.089887 9.062528 2.502921 10.450793 10.429981 27 C 8.090196 7.498806 2.474292 9.377736 8.863219 28 C 10.281854 10.051556 3.768555 11.632730 11.428964 29 C 9.405952 8.661336 3.750444 10.674927 10.012744 30 C 10.428281 9.876626 4.258809 11.739302 11.244496 31 C 11.771063 11.091126 5.685527 13.066037 12.446833 32 H 2.762392 3.830055 4.305484 3.980383 4.796184 33 H 4.117750 4.453519 3.629596 5.440119 5.704095 34 H 2.948157 4.200932 4.649676 4.234557 5.202915 35 H 4.558829 3.782819 4.044266 5.574257 4.941260 36 H 3.382803 2.935980 5.318165 4.157758 3.786398 37 H 4.561004 4.568258 4.300995 5.514447 5.516838 38 H 3.949654 2.843534 4.894636 4.995288 4.152078 39 H 3.343196 1.079627 6.517267 3.859879 2.142566 40 H 2.146529 3.859128 8.637467 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352351 4.695405 7.064568 4.016669 5.210451 43 H 7.543614 8.250128 2.210232 8.889177 9.512178 44 H 5.393095 4.649588 8.084464 5.858500 5.161934 45 H 9.206653 9.449141 2.733179 10.574462 10.794655 46 H 7.335921 6.550495 2.659926 8.574936 7.899379 47 H 11.206661 11.074415 4.641036 12.568241 12.452118 48 H 9.748093 8.748546 4.615037 10.958689 10.061771 21 22 23 24 25 21 C 0.000000 22 C 6.793678 0.000000 23 C 4.761529 8.800715 0.000000 24 C 7.894499 2.531961 9.737670 0.000000 25 C 2.087006 7.656731 5.202828 8.120739 0.000000 26 C 8.911767 3.018314 11.033241 1.399057 9.211057 27 C 8.137120 3.764817 9.690906 1.398694 8.027204 28 C 9.994367 4.398013 12.129391 2.417511 10.091077 29 C 9.307847 4.943789 10.916950 2.418222 9.018855 30 C 10.178144 5.202450 12.081178 2.792499 10.007185 31 C 11.433109 6.605730 13.345990 4.219236 11.120066 32 H 4.767451 4.221548 4.828850 5.677500 5.908414 33 H 3.238567 3.780548 6.088445 4.659889 3.879947 34 H 2.642438 4.405271 5.187708 5.935585 4.126641 35 H 6.315764 4.845781 5.702779 4.825101 6.493850 36 H 5.972682 5.788602 4.297500 6.343653 6.424690 37 H 6.863911 4.692893 5.909922 5.329663 7.510059 38 H 3.744504 5.590050 5.041196 5.597939 3.221774 39 H 4.668574 7.182810 3.363089 7.318382 4.214518 40 H 4.589353 8.502367 2.156369 9.958993 5.817354 41 H 5.635732 9.353860 2.136957 9.740495 5.275350 42 H 1.077117 6.821522 4.895546 8.236607 3.143422 43 H 7.509623 1.076279 9.768040 2.938032 8.440516 44 H 3.127857 8.504066 5.728012 8.730833 1.077052 45 H 9.002076 2.719901 11.277083 2.156547 9.519722 46 H 7.559089 4.026797 8.790264 2.139380 7.346995 47 H 10.826408 5.056086 13.115476 3.397032 10.980899 48 H 9.680244 5.882108 11.067742 3.398028 9.178503 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382022 2.421530 0.000000 30 C 2.404937 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709097 2.447018 2.446800 1.426738 32 H 6.799049 6.117860 8.060056 7.492225 8.367234 33 H 5.702417 5.011396 6.811492 6.242641 7.048884 34 H 6.925471 6.452549 8.162655 7.764524 8.537478 35 H 6.176651 4.575014 7.102047 5.756481 6.926047 36 H 7.653072 6.268393 8.693764 7.497668 8.629614 37 H 6.516325 5.460022 7.589803 6.700450 7.673660 38 H 6.892685 5.300999 7.758090 6.379154 7.537804 39 H 8.694733 6.924778 9.575936 7.995258 9.268753 40 H 11.122362 10.211560 12.352709 11.536056 12.546733 41 H 11.112851 9.387637 12.037057 10.457425 11.742812 42 H 9.188846 8.633470 10.350410 9.859341 10.659986 43 H 2.908905 4.307665 4.241892 5.305522 5.281801 44 H 9.823976 8.497721 10.602610 9.381576 10.402896 45 H 1.080645 3.393946 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367001 3.319215 0.000000 34 H 9.907355 2.561735 1.772711 0.000000 35 H 8.161498 3.051413 4.244653 4.686012 0.000000 36 H 9.898731 2.502805 4.719373 4.513341 1.770776 37 H 8.971030 2.478400 4.894431 4.821805 1.768307 38 H 8.710424 4.021774 2.544119 3.481987 3.453653 39 H 10.415108 4.277508 4.487891 4.651846 3.448412 40 H 13.899916 4.516051 6.118430 4.701684 6.457461 41 H 12.880654 5.765105 6.551787 6.204421 5.487505 42 H 11.960981 4.685874 3.630716 2.540684 6.707741 43 H 6.614788 5.154999 4.595946 5.165217 5.903911 44 H 11.428436 6.842703 4.767081 5.174614 7.102719 45 H 4.570366 6.834747 5.860304 6.894699 6.662686 46 H 4.584829 5.545401 4.571865 5.994270 3.685887 47 H 2.667563 8.937712 7.673573 8.976305 8.129343 48 H 2.667334 8.014714 6.761091 8.326250 5.952530 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934675 4.792290 0.000000 39 H 3.059908 4.607870 2.382192 0.000000 40 H 4.979663 6.182962 5.966923 4.938682 0.000000 41 H 4.435885 6.201003 4.706980 2.493515 4.286020 42 H 6.207216 6.988988 4.556914 5.337671 4.232786 43 H 6.830373 5.665987 6.565112 8.234290 9.340526 44 H 7.101952 8.264598 3.738749 4.570562 6.585042 45 H 7.988444 6.768072 7.382656 9.192948 11.158962 46 H 5.410723 4.805229 4.444066 5.922309 9.458646 47 H 9.688898 8.520381 8.766469 10.624761 13.251595 48 H 7.717750 7.077273 6.503440 7.978863 11.875544 41 42 43 44 45 41 H 0.000000 42 H 6.127944 0.000000 43 H 10.392734 7.468020 0.000000 44 H 5.469940 4.156116 9.291514 0.000000 45 H 11.550851 9.159793 2.245323 10.209803 0.000000 46 H 8.376769 8.114771 4.776066 7.790123 4.281943 47 H 13.082099 11.137601 4.689751 11.500048 2.448497 48 H 10.400456 10.316914 6.323670 9.433013 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900276 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5086960332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4688788795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 3318 2780. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000496 -0.000003304 -0.000001918 2 9 0.000000373 -0.000003386 -0.000000705 3 9 0.000000228 -0.000000027 -0.000000531 4 8 -0.000000309 0.000001369 0.000000496 5 7 -0.000000643 -0.000001902 0.000003207 6 7 0.000000056 -0.000000012 -0.000001254 7 7 -0.000000519 -0.000000228 0.000003472 8 7 -0.000001039 -0.000002638 0.000005104 9 7 -0.000000268 0.000004913 0.000000306 10 6 -0.000000012 -0.000000314 0.000000115 11 6 0.000000502 -0.000000678 -0.000001635 12 6 -0.000000131 -0.000001792 0.000001355 13 6 0.000000039 -0.000000201 -0.000000011 14 6 0.000000607 0.000000924 -0.000003173 15 6 0.000000635 -0.000000842 -0.000002100 16 6 0.000000163 -0.000001772 -0.000000741 17 6 -0.000000258 0.000001396 -0.000000034 18 6 0.000000272 -0.000000602 -0.000001411 19 6 0.000000301 -0.000001733 -0.000000704 20 6 0.000000039 0.000001474 0.000000058 21 6 -0.000000759 -0.000002560 0.000003649 22 6 0.000000640 -0.000002513 -0.000001531 23 6 -0.000000030 -0.000000106 -0.000000398 24 6 0.000000241 0.000000587 -0.000000978 25 6 -0.000001180 -0.000000439 0.000005621 26 6 0.000000415 -0.000000149 -0.000000979 27 6 0.000000006 0.000002405 -0.000000866 28 6 0.000000077 0.000001003 -0.000000719 29 6 -0.000000003 0.000003436 0.000000015 30 6 0.000000081 0.000002891 -0.000000551 31 6 -0.000000908 0.000003799 0.000000429 32 1 0.000000632 -0.000001804 -0.000002425 33 1 -0.000000284 -0.000001558 0.000001634 34 1 0.000000059 -0.000003181 0.000000675 35 1 0.000000417 0.000002204 -0.000002628 36 1 0.000000696 0.000001323 -0.000003130 37 1 0.000000942 0.000000759 -0.000004479 38 1 -0.000000478 0.000001467 0.000001969 39 1 -0.000000215 0.000002625 0.000000533 40 1 0.000000459 -0.000002972 -0.000000989 41 1 -0.000000305 0.000002734 0.000000206 42 1 -0.000000399 -0.000004190 0.000002973 43 1 0.000000678 -0.000003382 -0.000001676 44 1 -0.000001356 0.000000361 0.000006211 45 1 0.000000384 -0.000001556 -0.000001336 46 1 -0.000000056 0.000002852 -0.000000515 47 1 0.000000105 0.000000441 -0.000000694 48 1 -0.000000390 0.000004877 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000088 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= -1.02D-10 DEPred=-3.71D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.09D-04 DXMaxT set to 2.52D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00075 0.00236 0.00358 0.00449 0.00610 Eigenvalues --- 0.00815 0.01004 0.01350 0.01397 0.01602 Eigenvalues --- 0.01773 0.01855 0.01921 0.02111 0.02119 Eigenvalues --- 0.02180 0.02188 0.02197 0.02224 0.02228 Eigenvalues --- 0.02233 0.02246 0.02256 0.02263 0.02284 Eigenvalues --- 0.02300 0.02315 0.02321 0.02333 0.02445 Eigenvalues --- 0.02497 0.02538 0.02628 0.03259 0.04012 Eigenvalues --- 0.04721 0.04967 0.05172 0.05437 0.05588 Eigenvalues --- 0.05672 0.05752 0.05986 0.06257 0.06552 Eigenvalues --- 0.07624 0.08209 0.08431 0.09304 0.12788 Eigenvalues --- 0.15239 0.15387 0.15623 0.15977 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16021 0.16059 0.16107 0.16662 0.17089 Eigenvalues --- 0.18008 0.19592 0.20200 0.22020 0.22196 Eigenvalues --- 0.22813 0.22855 0.23170 0.23984 0.24050 Eigenvalues --- 0.24389 0.24609 0.24779 0.24997 0.25070 Eigenvalues --- 0.25151 0.25656 0.25967 0.26366 0.27691 Eigenvalues --- 0.28373 0.29357 0.29487 0.30292 0.31677 Eigenvalues --- 0.32480 0.33668 0.34039 0.34793 0.34965 Eigenvalues --- 0.34987 0.35031 0.35182 0.35418 0.35846 Eigenvalues --- 0.35930 0.35936 0.35970 0.36031 0.36079 Eigenvalues --- 0.36156 0.36321 0.36402 0.36536 0.36673 Eigenvalues --- 0.38257 0.41645 0.42210 0.42805 0.42930 Eigenvalues --- 0.43577 0.45161 0.45821 0.46322 0.47007 Eigenvalues --- 0.47218 0.47389 0.48025 0.48165 0.48275 Eigenvalues --- 0.48533 0.49655 0.50703 0.51370 0.53268 Eigenvalues --- 0.53468 0.53870 0.55756 0.57447 0.61313 Eigenvalues --- 0.65396 0.66667 1.28392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.06234400D-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: 0.43725 0.56275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001872 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 3.29451 0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 -0.00000 0.00000 -0.00000 1.83608 R7 2.55148 0.00000 -0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 -0.00000 2.62675 R25 2.63088 0.00000 0.00000 -0.00000 0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05733 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 -0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 -0.00000 0.00000 0.00000 2.77130 R34 2.61404 -0.00000 -0.00000 0.00000 0.00000 2.61404 R35 2.03879 -0.00000 -0.00000 0.00000 0.00000 2.03879 R36 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 -0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 -0.00000 0.00000 0.00000 2.64315 R42 2.03533 -0.00000 -0.00000 0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 -0.00000 0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 -0.00000 0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 -0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 -0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 0.00000 1.86465 A3 2.09301 -0.00000 -0.00000 0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 0.00000 -0.00000 0.00000 2.26847 A6 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 -0.00000 0.00000 -0.00000 1.79163 A9 1.87199 0.00000 -0.00000 0.00000 -0.00000 1.87199 A10 1.89703 0.00000 -0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 0.00000 1.92143 A13 1.91202 0.00000 -0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 -0.00000 0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 -0.00000 0.00000 -0.00000 1.85399 A18 1.92353 0.00000 -0.00000 0.00000 -0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 0.00000 0.00000 -0.00000 0.00000 1.88410 A21 1.92847 -0.00000 -0.00000 0.00000 -0.00000 1.92847 A22 1.90174 -0.00000 -0.00000 0.00000 -0.00000 1.90174 A23 1.88103 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 0.00000 -0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 0.00000 -0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 -0.00000 0.00000 0.00000 2.13836 A28 2.11104 -0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 -0.00000 -0.00000 0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 -0.00000 0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 0.00000 -0.00000 0.00000 0.00000 1.92174 A33 1.90166 -0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 -0.00000 0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.740016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565465 2.600267 2 9 0 -3.557367 -0.953312 1.730692 3 9 0 -6.923474 -0.956976 -1.511520 4 8 0 -0.782681 0.321568 -1.211040 5 7 0 -2.189114 1.986010 0.814472 6 7 0 1.564806 -1.041872 0.234377 7 7 0 -1.981132 2.728942 -0.293588 8 7 0 -3.804583 3.455135 0.809644 9 7 0 8.665368 0.763631 -1.745521 10 6 0 -1.503738 -0.182148 -0.113748 11 6 0 -0.863228 -1.543670 0.272792 12 6 0 -1.379958 0.813898 1.058782 13 6 0 -2.968529 -0.394372 -0.486966 14 6 0 -0.774297 -2.471385 -0.935583 15 6 0 0.493060 -1.361754 0.887422 16 6 0 -3.929556 -0.772193 0.443532 17 6 0 -3.407226 -0.214695 -1.795966 18 6 0 2.657876 -0.933079 1.062676 19 6 0 -5.260599 -0.967913 0.134765 20 6 0 -4.734069 -0.400657 -2.159107 21 6 0 -3.284861 2.422200 1.448355 22 6 0 2.398482 -1.180474 2.383462 23 6 0 -5.637346 -0.774455 -1.182096 24 6 0 3.955105 -0.572921 0.481192 25 6 0 -2.974958 3.596997 -0.248526 26 6 0 5.120970 -0.531355 1.253455 27 6 0 4.035310 -0.262229 -0.880198 28 6 0 6.332755 -0.187268 0.687129 29 6 0 5.242425 0.082489 -1.458148 30 6 0 6.399863 0.122178 -0.675545 31 6 0 7.649654 0.476227 -1.265675 32 1 0 -1.516937 -1.985108 1.025697 33 1 0 -0.337436 1.115222 1.143683 34 1 0 -1.704088 0.377407 1.998314 35 1 0 -0.100693 -2.048339 -1.676410 36 1 0 -1.755735 -2.607411 -1.386717 37 1 0 -0.394029 -3.445186 -0.632532 38 1 0 -1.025552 1.257981 -1.301445 39 1 0 -2.679317 0.072183 -2.539904 40 1 0 -5.971861 -1.256602 0.892889 41 1 0 -5.067180 -0.260397 -3.176398 42 1 0 -3.652499 1.968805 2.353593 43 1 0 3.073154 -1.159022 3.221754 44 1 0 -3.096793 4.356200 -1.002720 45 1 0 5.086762 -0.774289 2.305884 46 1 0 3.134929 -0.294544 -1.475020 47 1 0 7.228190 -0.158837 1.290681 48 1 0 5.295604 0.321672 -2.510356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432934 0.000000 3 F 8.723517 4.673610 0.000000 4 O 4.519313 4.240046 6.279674 0.000000 5 N 4.941422 3.369153 6.040329 2.975084 0.000000 6 N 2.557700 5.336989 8.666386 3.075531 4.857622 7 N 5.852713 4.487898 6.284592 2.841383 1.350186 8 N 7.008685 4.510416 5.880647 4.799407 2.183596 9 N 9.328720 12.822917 15.685255 9.473474 11.219070 10 C 3.786992 2.866015 5.650457 1.406309 2.456063 11 C 2.829774 3.119676 6.344648 2.384818 3.809204 12 C 3.543693 2.883679 6.361840 2.398171 1.445084 13 C 4.970020 2.361600 4.124055 2.411386 2.822667 14 C 3.954061 4.142347 6.359050 2.806516 4.993272 15 C 1.743380 4.157389 7.805366 2.977353 4.290327 16 C 5.209870 1.352076 3.580491 3.719777 3.282441 17 C 6.196914 3.606302 3.604982 2.741888 3.625091 18 C 2.533555 6.251072 9.921155 4.310610 5.663567 19 C 6.520465 2.334137 2.339984 4.850330 4.315286 20 C 7.351252 4.101291 2.349969 4.127215 4.584229 21 C 5.785949 3.398244 5.780934 4.212594 1.338929 22 C 1.710414 5.995819 10.105429 5.029550 5.790888 23 C 7.461945 3.583662 1.340134 4.976934 4.847345 24 C 3.971548 7.625168 11.066250 5.109832 6.664130 25 C 6.972307 4.996181 6.158296 4.057209 2.083937 26 C 4.692822 8.701686 12.365067 6.454015 7.743846 27 C 4.962944 8.058727 10.998918 4.864495 6.831540 28 C 6.063827 9.974486 13.459351 7.381829 8.795545 29 C 6.277199 9.416895 12.210341 6.034909 8.000997 30 C 6.748621 10.300150 13.393086 7.205238 8.914289 31 C 8.171461 11.688418 14.645497 8.433930 10.168963 32 H 2.788692 2.392692 6.060129 3.295888 4.033140 33 H 3.237563 3.871869 7.397297 2.524451 2.072526 34 H 3.184435 2.297189 6.429736 3.339471 2.055319 35 H 4.386368 4.975542 6.911484 2.509608 5.180923 36 H 4.820890 3.962343 5.426329 3.091377 5.112003 37 H 3.909512 4.669150 7.042546 3.830686 5.900343 38 H 5.131669 4.527003 6.303622 0.971611 2.522104 39 H 6.390374 4.478907 4.486603 2.329228 3.892926 40 H 6.938431 2.573651 2.603176 5.817622 4.982957 41 H 8.298647 5.180656 2.588990 4.749552 5.408942 42 H 5.647989 2.989285 5.847954 4.863729 2.123838 43 H 2.442646 6.799220 11.062426 6.058818 6.586174 44 H 7.925630 5.989540 6.567511 4.655831 3.121517 45 H 4.421965 8.665094 12.603639 6.929648 7.923504 46 H 4.891789 7.449657 10.080259 3.974538 6.228012 47 H 6.760978 10.823726 14.448493 8.406156 9.670199 48 H 7.097713 9.898847 12.326333 6.215607 8.357362 6 7 8 9 10 6 N 0.000000 7 N 5.203025 0.000000 8 N 7.027399 2.251544 0.000000 9 N 7.589323 10.923302 13.010486 0.000000 10 C 3.205663 2.955452 4.401860 10.342528 0.000000 11 C 2.479642 4.452607 5.824760 10.009564 1.553514 12 C 3.577032 2.420271 3.594024 10.429536 1.543455 13 C 4.635807 3.281377 4.147154 11.758932 1.526415 14 C 2.980556 5.376989 6.881285 10.011424 2.539311 15 C 1.295157 4.924450 6.455866 8.845127 2.526066 16 C 5.504950 4.074021 4.244992 12.875667 2.557988 17 C 5.433931 3.599428 4.518268 12.112274 2.540509 18 C 1.375761 6.063848 7.815614 6.845054 4.389408 19 C 6.826532 4.960356 4.705188 14.158611 3.846192 20 C 6.768733 4.566532 4.954247 13.456282 3.829658 21 C 6.082171 2.197309 1.320991 12.480371 3.520681 22 C 2.309284 6.452221 7.902138 7.752542 4.739201 23 C 7.344991 5.141122 5.021501 14.396207 4.310326 24 C 2.448339 6.836776 8.749050 5.378773 5.505054 25 C 6.508591 1.320317 1.352083 12.073364 4.057659 26 C 3.734361 7.966351 9.785427 4.820125 6.773326 27 C 2.820197 6.744538 8.839586 4.820644 5.592398 28 C 4.865046 8.864921 10.772546 3.501868 7.877313 29 C 4.201632 7.780726 9.917962 3.501867 6.883906 30 C 5.055765 8.785340 10.837210 2.586275 7.929385 31 C 6.448268 9.938397 12.015839 1.159537 9.249053 32 H 3.318587 4.917140 5.905612 10.904794 2.132878 33 H 3.016358 2.715066 4.196175 9.461585 2.150479 34 H 3.976366 3.295344 3.911193 11.031368 2.194093 35 H 2.727263 5.317016 7.084313 9.206289 2.809469 36 H 4.013084 5.451826 6.765815 10.958651 2.750610 37 H 3.219391 6.383858 7.831103 10.051147 3.485399 38 H 3.789198 2.023026 4.123978 9.713676 1.926982 39 H 5.191371 3.548488 4.891836 11.393464 2.707934 40 H 7.568427 5.763524 5.186954 15.009697 4.704455 41 H 7.498488 5.174015 5.593555 13.844815 4.699369 42 H 6.385571 3.221622 2.148508 13.037831 3.915552 43 H 3.348621 7.281463 8.626238 7.722906 5.746981 44 H 7.238790 2.096552 2.144189 12.320987 4.891288 45 H 4.094743 8.305722 9.959055 5.620098 7.045561 46 H 2.438406 6.058988 8.211980 5.637256 4.835590 47 H 5.828332 9.780634 11.619564 3.483525 8.844181 48 H 4.828215 7.978715 10.181080 3.483620 7.226937 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054487 0.000000 15 C 1.500127 2.875938 3.848034 2.482100 0.000000 16 C 3.166496 3.065071 1.390018 3.839905 4.483765 17 C 3.538059 3.649302 1.392199 3.572845 4.871196 18 C 3.659906 4.399551 5.860719 4.259018 2.213798 19 C 4.437051 4.368985 2.443172 4.851080 5.816029 20 C 4.712114 4.804166 2.431713 4.633003 6.126004 21 C 4.793160 2.523303 3.431998 5.994436 5.376397 22 C 3.901998 4.473132 6.136947 4.769595 2.429327 23 C 5.049811 5.066532 2.783928 5.156509 6.496899 24 C 4.919565 5.542543 6.993276 5.289486 3.573938 25 C 5.581902 3.463917 3.998490 6.491549 6.156844 26 C 6.147935 6.641511 8.275737 6.581017 4.716046 27 C 5.192991 5.851737 7.016113 5.292991 4.108646 28 C 7.334417 7.786296 9.377381 7.639409 5.959998 29 C 6.551301 7.122208 8.281929 6.557156 5.490355 30 C 7.511784 8.000749 9.384517 7.633005 6.287706 31 C 8.883469 9.330114 10.682234 8.930864 7.696158 32 H 1.090444 2.802551 2.631675 2.152811 2.108975 33 H 2.846860 1.088512 3.443913 4.168686 2.625033 34 H 2.715696 1.085498 2.893280 4.193790 3.014335 35 H 2.153030 4.160552 3.517793 1.086985 2.719775 36 H 2.163812 4.222207 2.679173 1.088689 3.432266 37 H 2.157666 4.687472 3.994584 1.088454 2.727247 38 H 3.217735 2.427649 2.677462 3.755682 3.736352 39 H 3.717583 3.897309 2.125058 3.559872 4.885358 40 H 5.154130 5.039847 3.415765 5.642134 6.465778 41 H 5.587210 5.717207 3.413990 5.323398 6.974517 42 H 4.944416 2.859159 3.757818 6.230410 5.516153 43 H 4.933501 5.329265 7.130303 5.814519 3.485268 44 H 6.436164 4.443559 4.780207 7.212101 7.011039 45 H 6.334650 6.774664 8.534170 6.909360 4.843475 46 H 4.538769 5.294620 6.183722 4.506848 3.701289 47 H 8.271935 8.666038 10.353192 8.622293 6.853583 48 H 7.011178 7.585787 8.538308 6.864749 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743395 0.000000 19 C 1.380333 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410197 4.182560 6.835406 4.137865 4.804426 22 C 6.631296 7.218489 1.368563 7.985195 8.492133 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887268 7.714771 1.466507 9.230668 9.083094 25 C 4.525486 4.136474 7.346404 5.119519 4.767183 26 C 9.089884 9.062526 2.502921 10.450791 10.429979 27 C 8.090204 7.498815 2.474293 9.377743 8.863227 28 C 10.281853 10.051554 3.768555 11.632729 11.428963 29 C 9.405960 8.661345 3.750444 10.674935 10.012752 30 C 10.428285 9.876630 4.258809 11.739305 11.244499 31 C 11.771068 11.091131 5.685527 13.066041 12.446837 32 H 2.762392 3.830057 4.305484 3.980384 4.796186 33 H 4.117750 4.453518 3.629599 5.440120 5.704094 34 H 2.948157 4.200931 4.649679 4.234557 5.202914 35 H 4.558826 3.782817 4.044267 5.574254 4.941258 36 H 3.382800 2.935984 5.318164 4.157756 3.786400 37 H 4.561004 4.568261 4.300992 5.514447 5.516841 38 H 3.949656 2.843536 4.894635 4.995290 4.152080 39 H 3.343196 1.079627 6.517267 3.859880 2.142566 40 H 2.146529 3.859128 8.637468 1.078883 3.402859 41 H 3.828840 2.159428 8.837349 3.391428 1.079591 42 H 3.352336 4.695388 7.064576 4.016652 5.210432 43 H 7.543613 8.250127 2.210232 8.889177 9.512177 44 H 5.393102 4.649590 8.084463 5.858507 5.161937 45 H 9.206646 9.449135 2.733179 10.574456 10.794650 46 H 7.335935 6.550510 2.659926 8.574948 7.899391 47 H 11.206657 11.074411 4.641036 12.568238 12.452115 48 H 9.748105 8.748559 4.615037 10.958700 10.061783 21 22 23 24 25 21 C 0.000000 22 C 6.793679 0.000000 23 C 4.761518 8.800715 0.000000 24 C 7.894509 2.531961 9.737672 0.000000 25 C 2.087006 7.656725 5.202831 8.120743 0.000000 26 C 8.911761 3.018313 11.033239 1.399057 9.211041 27 C 8.137151 3.764818 9.690913 1.398694 8.027234 28 C 9.994365 4.398012 12.129390 2.417511 10.091067 29 C 9.307879 4.943789 10.916958 2.418222 9.018887 30 C 10.178160 5.202450 12.081182 2.792499 10.007196 31 C 11.433127 6.605730 13.345994 4.219236 11.120079 32 H 4.767448 4.221548 4.828851 5.677499 5.908415 33 H 3.238570 3.780545 6.088445 4.659896 3.879945 34 H 2.642439 4.405271 5.187707 5.935591 4.126641 35 H 6.315758 4.845784 5.702776 4.825101 6.493848 36 H 5.972676 5.788602 4.297500 6.343652 6.424692 37 H 6.863907 4.692894 5.909924 5.329658 7.510059 38 H 3.744500 5.590045 5.041198 5.597941 3.221772 39 H 4.668562 7.182808 3.363090 7.318384 4.214514 40 H 4.589346 8.502367 2.156369 9.958994 5.817361 41 H 5.635719 9.353860 2.136957 9.740496 5.275350 42 H 1.077117 6.821527 4.895526 8.236620 3.143421 43 H 7.509624 1.076279 9.768039 2.938032 8.440510 44 H 3.127857 8.504059 5.728019 8.730835 1.077052 45 H 9.002054 2.719899 11.277078 2.156548 9.519688 46 H 7.559135 4.026799 8.790275 2.139380 7.347047 47 H 10.826397 5.056085 13.115473 3.397032 10.980877 48 H 9.680289 5.882109 11.067753 3.398028 9.178552 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382021 2.421529 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799050 6.117858 8.060057 7.492223 8.367234 33 H 5.702408 5.011424 6.811488 6.242668 7.048896 34 H 6.925466 6.452569 8.162653 7.764544 8.537487 35 H 6.176659 4.575004 7.102053 5.756472 6.926045 36 H 7.653077 6.268384 8.693768 7.497660 8.629612 37 H 6.516331 5.460000 7.589806 6.700429 7.673651 38 H 6.892675 5.301020 7.758083 6.379175 7.537811 39 H 8.694730 6.924787 9.575934 7.995267 9.268757 40 H 11.122360 10.211566 12.352708 11.536063 12.546736 41 H 11.112850 9.387644 12.037056 10.457433 11.742816 42 H 9.188845 8.633500 10.350414 9.859373 10.660005 43 H 2.908903 4.307667 4.241890 5.305523 5.281801 44 H 9.823958 8.497752 10.602597 9.381608 10.402906 45 H 1.080645 3.393947 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367014 3.319215 0.000000 34 H 9.907365 2.561734 1.772711 0.000000 35 H 8.161496 3.051414 4.244654 4.686012 0.000000 36 H 9.898728 2.502804 4.719374 4.513340 1.770776 37 H 8.971020 2.478401 4.894431 4.821806 1.768307 38 H 8.710431 4.021775 2.544117 3.481986 3.453652 39 H 10.415112 4.277510 4.487889 4.651844 3.448412 40 H 13.899920 4.516050 6.118431 4.701684 6.457458 41 H 12.880658 5.765107 6.551786 6.204420 5.487504 42 H 11.961002 4.685868 3.630721 2.540685 6.707734 43 H 6.614788 5.154999 4.595942 5.165216 5.903914 44 H 11.428449 6.842704 4.767078 5.174614 7.102717 45 H 4.570366 6.834749 5.860280 6.894682 6.662699 46 H 4.584829 5.545399 4.571910 5.994302 3.685866 47 H 2.667563 8.937714 7.673560 8.976296 8.129352 48 H 2.667334 8.014712 6.761128 8.326277 5.952515 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934679 4.792290 0.000000 39 H 3.059914 4.607874 2.382192 0.000000 40 H 4.979660 6.182962 5.966926 4.938683 0.000000 41 H 4.435888 6.201006 4.706982 2.493516 4.286020 42 H 6.207205 6.988982 4.556909 5.337656 4.232770 43 H 6.830374 5.665988 6.565106 8.234288 9.340526 44 H 7.101955 8.264598 3.738748 4.570560 6.585051 45 H 7.988454 6.768090 7.382636 9.192941 11.158957 46 H 5.410707 4.805193 4.444105 5.922325 9.458656 47 H 9.688905 8.520391 8.766456 10.624757 13.251591 48 H 7.717737 7.077243 6.503472 7.978878 11.875554 41 42 43 44 45 41 H 0.000000 42 H 6.127924 0.000000 43 H 10.392734 7.468026 0.000000 44 H 5.469942 4.156116 9.291506 0.000000 45 H 11.550846 9.159777 2.245318 10.209767 0.000000 46 H 8.376781 8.114814 4.776068 7.790176 4.281943 47 H 13.082096 11.137596 4.689749 11.500022 2.448496 48 H 10.400467 10.316957 6.323672 9.433064 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900280 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5085592643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4687421055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2791 2596. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000565 -0.000003028 -0.000001967 2 9 0.000000349 -0.000003371 -0.000000818 3 9 0.000000167 -0.000000030 -0.000000528 4 8 -0.000000265 0.000001481 0.000000591 5 7 -0.000000483 -0.000001684 0.000002725 6 7 0.000000253 0.000000296 -0.000001351 7 7 -0.000000542 0.000000016 0.000004256 8 7 -0.000000619 -0.000001562 0.000005548 9 7 -0.000000382 0.000004914 0.000000350 10 6 -0.000000018 -0.000000295 0.000000092 11 6 0.000000480 -0.000000650 -0.000001770 12 6 -0.000000214 -0.000001619 0.000001396 13 6 -0.000000017 -0.000000236 -0.000000147 14 6 0.000000592 0.000000955 -0.000003169 15 6 0.000000522 -0.000001269 -0.000001858 16 6 0.000000272 -0.000001787 -0.000000504 17 6 -0.000000225 0.000001391 0.000000028 18 6 0.000000305 -0.000000618 -0.000001174 19 6 0.000000262 -0.000001747 -0.000000678 20 6 0.000000025 0.000001498 0.000000043 21 6 -0.000000774 -0.000003366 0.000003469 22 6 0.000000628 -0.000002650 -0.000001707 23 6 0.000000012 -0.000000098 -0.000000492 24 6 0.000000236 0.000000529 -0.000000932 25 6 -0.000001534 -0.000001277 0.000004761 26 6 0.000000329 -0.000000155 -0.000001014 27 6 -0.000000063 0.000002403 -0.000000732 28 6 0.000000034 0.000000907 -0.000000546 29 6 -0.000000182 0.000003501 -0.000000182 30 6 -0.000000076 0.000002828 -0.000000384 31 6 -0.000000343 0.000003926 0.000000177 32 1 0.000000626 -0.000001822 -0.000002417 33 1 -0.000000301 -0.000001614 0.000001648 34 1 0.000000062 -0.000003246 0.000000724 35 1 0.000000423 0.000002218 -0.000002607 36 1 0.000000628 0.000001324 -0.000003165 37 1 0.000000952 0.000000745 -0.000004436 38 1 -0.000000436 0.000001404 0.000001948 39 1 -0.000000266 0.000002578 0.000000511 40 1 0.000000427 -0.000002972 -0.000000988 41 1 -0.000000275 0.000002725 0.000000232 42 1 -0.000000481 -0.000004236 0.000003123 43 1 0.000000609 -0.000003403 -0.000001746 44 1 -0.000001381 0.000000440 0.000006234 45 1 0.000000392 -0.000001597 -0.000001378 46 1 -0.000000055 0.000002912 -0.000000511 47 1 0.000000140 0.000000401 -0.000000729 48 1 -0.000000356 0.000004943 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000070 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= -6.09D-11 DEPred=-2.74D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 6.20D-05 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00089 0.00252 0.00348 0.00394 0.00630 Eigenvalues --- 0.00802 0.01007 0.01359 0.01389 0.01603 Eigenvalues --- 0.01738 0.01854 0.01920 0.02111 0.02119 Eigenvalues --- 0.02180 0.02182 0.02189 0.02223 0.02229 Eigenvalues --- 0.02230 0.02243 0.02256 0.02264 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02457 Eigenvalues --- 0.02497 0.02538 0.02795 0.03262 0.03935 Eigenvalues --- 0.04770 0.04951 0.05164 0.05426 0.05580 Eigenvalues --- 0.05669 0.05748 0.05994 0.06258 0.06532 Eigenvalues --- 0.07610 0.08039 0.08432 0.09210 0.12736 Eigenvalues --- 0.15038 0.15211 0.15585 0.15977 0.15986 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16010 Eigenvalues --- 0.16021 0.16055 0.16092 0.16635 0.17089 Eigenvalues --- 0.17769 0.19349 0.19897 0.21753 0.22119 Eigenvalues --- 0.22479 0.22842 0.23097 0.23881 0.24020 Eigenvalues --- 0.24382 0.24556 0.24753 0.24981 0.25084 Eigenvalues --- 0.25130 0.25673 0.25939 0.26335 0.27290 Eigenvalues --- 0.28299 0.29184 0.29375 0.30054 0.31413 Eigenvalues --- 0.32466 0.33554 0.33800 0.34777 0.34956 Eigenvalues --- 0.34974 0.35009 0.35149 0.35376 0.35831 Eigenvalues --- 0.35932 0.35937 0.35972 0.36027 0.36070 Eigenvalues --- 0.36153 0.36316 0.36401 0.36503 0.36625 Eigenvalues --- 0.38032 0.41526 0.42147 0.42631 0.42920 Eigenvalues --- 0.43562 0.45139 0.45377 0.46331 0.46832 Eigenvalues --- 0.47200 0.47378 0.48085 0.48200 0.48231 Eigenvalues --- 0.48515 0.49548 0.50640 0.51506 0.52302 Eigenvalues --- 0.53429 0.53736 0.55688 0.57364 0.60833 Eigenvalues --- 0.65396 0.66374 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.16031431D-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: 0.67762 0.32238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000643 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 3.29451 0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 0.00000 2.53249 R5 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 -0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.562680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565459 2.600270 2 9 0 -3.557369 -0.953311 1.730693 3 9 0 -6.923473 -0.956976 -1.511523 4 8 0 -0.782680 0.321568 -1.211038 5 7 0 -2.189114 1.986010 0.814471 6 7 0 1.564806 -1.041872 0.234379 7 7 0 -1.981130 2.728941 -0.293590 8 7 0 -3.804582 3.455136 0.809639 9 7 0 8.665365 0.763632 -1.745525 10 6 0 -1.503738 -0.182149 -0.113745 11 6 0 -0.863228 -1.543670 0.272795 12 6 0 -1.379959 0.813898 1.058783 13 6 0 -2.968528 -0.394372 -0.486966 14 6 0 -0.774298 -2.471386 -0.935579 15 6 0 0.493060 -1.361754 0.887425 16 6 0 -3.929556 -0.772192 0.443532 17 6 0 -3.407224 -0.214695 -1.795966 18 6 0 2.657876 -0.933079 1.062678 19 6 0 -5.260600 -0.967912 0.134764 20 6 0 -4.734067 -0.400658 -2.159107 21 6 0 -3.284864 2.422200 1.448350 22 6 0 2.398484 -1.180475 2.383463 23 6 0 -5.637345 -0.774455 -1.182097 24 6 0 3.955105 -0.572921 0.481193 25 6 0 -2.974959 3.596992 -0.248534 26 6 0 5.120973 -0.531366 1.253453 27 6 0 4.035307 -0.262218 -0.880195 28 6 0 6.332758 -0.187279 0.687125 29 6 0 5.242421 0.082500 -1.458146 30 6 0 6.399863 0.122179 -0.675547 31 6 0 7.649653 0.476229 -1.265677 32 1 0 -1.516937 -1.985107 1.025701 33 1 0 -0.337437 1.115223 1.143684 34 1 0 -1.704089 0.377408 1.998316 35 1 0 -0.100696 -2.048339 -1.676408 36 1 0 -1.755736 -2.607415 -1.386711 37 1 0 -0.394027 -3.445186 -0.632528 38 1 0 -1.025548 1.257982 -1.301440 39 1 0 -2.679315 0.072182 -2.539903 40 1 0 -5.971862 -1.256601 0.892888 41 1 0 -5.067177 -0.260398 -3.176399 42 1 0 -3.652505 1.968805 2.353588 43 1 0 3.073156 -1.159022 3.221756 44 1 0 -3.096792 4.356194 -1.002729 45 1 0 5.086767 -0.774309 2.305879 46 1 0 3.134924 -0.294525 -1.475014 47 1 0 7.228195 -0.158856 1.290674 48 1 0 5.295598 0.321692 -2.510352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432936 0.000000 3 F 8.723519 4.673610 0.000000 4 O 4.519311 4.240046 6.279674 0.000000 5 N 4.941420 3.369153 6.040328 2.975082 0.000000 6 N 2.557700 5.336991 8.666386 3.075530 4.857622 7 N 5.852709 4.487898 6.284592 2.841380 1.350186 8 N 7.008684 4.510417 5.880646 4.799404 2.183596 9 N 9.328720 12.822918 15.685252 9.473471 11.219069 10 C 3.786991 2.866015 5.650457 1.406309 2.456062 11 C 2.829774 3.119677 6.344648 2.384819 3.809203 12 C 3.543691 2.883679 6.361840 2.398170 1.445084 13 C 4.970020 2.361600 4.124055 2.411386 2.822665 14 C 3.954062 4.142347 6.359048 2.806517 4.993271 15 C 1.743381 4.157391 7.805367 2.977353 4.290327 16 C 5.209871 1.352077 3.580492 3.719777 3.282440 17 C 6.196914 3.606302 3.604982 2.741888 3.625090 18 C 2.533555 6.251074 9.921156 4.310609 5.663568 19 C 6.520467 2.334137 2.339984 4.850330 4.315285 20 C 7.351252 4.101291 2.349969 4.127215 4.584227 21 C 5.785948 3.398242 5.780929 4.212591 1.338929 22 C 1.710414 5.995823 10.105431 5.029550 5.790891 23 C 7.461946 3.583662 1.340135 4.976934 4.847344 24 C 3.971548 7.625170 11.066249 5.109830 6.664131 25 C 6.972304 4.996178 6.158290 4.057204 2.083937 26 C 4.692823 8.701690 12.365068 6.454016 7.743853 27 C 4.962944 8.058727 10.998914 4.864490 6.831533 28 C 6.063827 9.974489 13.459351 7.381829 8.795550 29 C 6.277199 9.416895 12.210337 6.034904 8.000991 30 C 6.748621 10.300152 13.393084 7.205236 8.914289 31 C 8.171461 11.688420 14.645494 8.433928 10.168962 32 H 2.788693 2.392693 6.060131 3.295888 4.033140 33 H 3.237561 3.871870 7.397297 2.524449 2.072525 34 H 3.184433 2.297190 6.429737 3.339470 2.055320 35 H 4.386371 4.975541 6.911478 2.509608 5.180921 36 H 4.820890 3.962341 5.426327 3.091382 5.112003 37 H 3.909513 4.669152 7.042548 3.830686 5.900342 38 H 5.131664 4.527004 6.303625 0.971611 2.522101 39 H 6.390373 4.478907 4.486603 2.329227 3.892924 40 H 6.938433 2.573651 2.603177 5.817622 4.982957 41 H 8.298647 5.180656 2.588989 4.749552 5.408940 42 H 5.647990 2.989283 5.847949 4.863727 2.123838 43 H 2.442646 6.799224 11.062429 6.058818 6.586178 44 H 7.925627 5.989538 6.567506 4.655826 3.121516 45 H 4.421966 8.665101 12.603642 6.929651 7.923516 46 H 4.891788 7.449654 10.080254 3.974529 6.227999 47 H 6.760979 10.823731 14.448494 8.406157 9.670208 48 H 7.097713 9.898844 12.326327 6.215600 8.357351 6 7 8 9 10 6 N 0.000000 7 N 5.203022 0.000000 8 N 7.027398 2.251544 0.000000 9 N 7.589322 10.923297 13.010482 0.000000 10 C 3.205663 2.955451 4.401859 10.342527 0.000000 11 C 2.479642 4.452606 5.824760 10.009563 1.553514 12 C 3.577033 2.420270 3.594024 10.429536 1.543455 13 C 4.635807 3.281376 4.147153 11.758930 1.526415 14 C 2.980557 5.376987 6.881284 10.011424 2.539311 15 C 1.295157 4.924449 6.455866 8.845126 2.526067 16 C 5.504951 4.074021 4.244991 12.875666 2.557988 17 C 5.433931 3.599427 4.518266 12.112270 2.540509 18 C 1.375761 6.063846 7.815615 6.845054 4.389408 19 C 6.826533 4.960356 4.705188 14.158610 3.846192 20 C 6.768732 4.566531 4.954245 13.456278 3.829658 21 C 6.082172 2.197309 1.320990 12.480372 3.520679 22 C 2.309284 6.452221 7.902141 7.752542 4.739202 23 C 7.344991 5.141122 5.021500 14.396204 4.310326 24 C 2.448339 6.836773 8.749050 5.378773 5.505054 25 C 6.508588 1.320317 1.352083 12.073361 4.057655 26 C 3.734361 7.966355 9.785433 4.820125 6.773328 27 C 2.820197 6.744528 8.839577 4.820644 5.592394 28 C 4.865046 8.864923 10.772551 3.501868 7.877314 29 C 4.201632 7.780715 9.917953 3.501867 6.883903 30 C 5.055765 8.785336 10.837208 2.586275 7.929384 31 C 6.448268 9.938392 12.015836 1.159537 9.249052 32 H 3.318587 4.917139 5.905612 10.904794 2.132879 33 H 3.016359 2.715064 4.196174 9.461585 2.150479 34 H 3.976367 3.295344 3.911194 11.031369 2.194093 35 H 2.727266 5.317012 7.084309 9.206291 2.809467 36 H 4.013086 5.451827 6.765815 10.958653 2.750611 37 H 3.219390 6.383856 7.831103 10.051144 3.485399 38 H 3.789195 2.023023 4.123975 9.713671 1.926982 39 H 5.191369 3.548486 4.891833 11.393459 2.707934 40 H 7.568428 5.763525 5.186955 15.009697 4.704454 41 H 7.498487 5.174014 5.593553 13.844810 4.699369 42 H 6.385573 3.221622 2.148508 13.037833 3.915550 43 H 3.348621 7.281464 8.626242 7.722907 5.746982 44 H 7.238787 2.096552 2.144189 12.320982 4.891285 45 H 4.094742 8.305731 9.959068 5.620098 7.045566 46 H 2.438406 6.058970 8.211964 5.637255 4.835584 47 H 5.828332 9.780640 11.619574 3.483526 8.844183 48 H 4.828215 7.978700 10.181065 3.483619 7.226932 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166496 3.065071 1.390018 3.839904 4.483766 17 C 3.538059 3.649301 1.392199 3.572844 4.871195 18 C 3.659906 4.399552 5.860719 4.259019 2.213799 19 C 4.437051 4.368985 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431712 4.633002 6.126004 21 C 4.793159 2.523303 3.431995 5.994434 5.376398 22 C 3.901999 4.473134 6.136948 4.769595 2.429327 23 C 5.049811 5.066532 2.783928 5.156507 6.496900 24 C 4.919565 5.542544 6.993276 5.289487 3.573939 25 C 5.581899 3.463916 3.998484 6.491544 6.156843 26 C 6.147936 6.641517 8.275739 6.581015 4.716047 27 C 5.192991 5.851732 7.016110 5.292995 4.108646 28 C 7.334417 7.786301 9.377382 7.639408 5.959998 29 C 6.551301 7.122205 8.281926 6.557158 5.490355 30 C 7.511784 8.000750 9.384516 7.633006 6.287706 31 C 8.883469 9.330114 10.682233 8.930865 7.696158 32 H 1.090444 2.802550 2.631676 2.152811 2.108976 33 H 2.846861 1.088511 3.443913 4.168686 2.625035 34 H 2.715697 1.085498 2.893281 4.193790 3.014337 35 H 2.153030 4.160551 3.517789 1.086985 2.719777 36 H 2.163812 4.222207 2.679173 1.088689 3.432266 37 H 2.157666 4.687472 3.994585 1.088454 2.727246 38 H 3.217735 2.427648 2.677464 3.755684 3.736350 39 H 3.717583 3.897308 2.125058 3.559871 4.885357 40 H 5.154131 5.039847 3.415765 5.642133 6.465780 41 H 5.587210 5.717207 3.413990 5.323397 6.974517 42 H 4.944416 2.859159 3.757815 6.230408 5.516155 43 H 4.933502 5.329268 7.130305 5.814519 3.485268 44 H 6.436161 4.443558 4.780202 7.212096 7.011037 45 H 6.334650 6.774673 8.534173 6.909357 4.843475 46 H 4.538769 5.294611 6.183716 4.506855 3.701289 47 H 8.271935 8.666045 10.353194 8.622290 6.853583 48 H 7.011178 7.585780 8.538303 6.864753 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743394 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410194 4.182555 6.835408 4.137861 4.804421 22 C 6.631298 7.218490 1.368563 7.985198 8.492134 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887269 7.714770 1.466507 9.230669 9.083093 25 C 4.525481 4.136467 7.346404 5.119514 4.767175 26 C 9.089887 9.062526 2.502921 10.450794 10.429979 27 C 8.090202 7.498811 2.474293 9.377741 8.863222 28 C 10.281855 10.051554 3.768555 11.632731 11.428962 29 C 9.405958 8.661340 3.750444 10.674932 10.012747 30 C 10.428285 9.876628 4.258809 11.739305 11.244497 31 C 11.771067 11.091127 5.685527 13.066040 12.446833 32 H 2.762393 3.830058 4.305484 3.980385 4.796187 33 H 4.117750 4.453517 3.629601 5.440120 5.704094 34 H 2.948158 4.200932 4.649681 4.234558 5.202915 35 H 4.558823 3.782812 4.044270 5.574250 4.941252 36 H 3.382798 2.935985 5.318166 4.157754 3.786401 37 H 4.561005 4.568262 4.300990 5.514449 5.516842 38 H 3.949658 2.843539 4.894632 4.995293 4.152083 39 H 3.343195 1.079627 6.517266 3.859880 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352333 4.695384 7.064580 4.016648 5.210427 43 H 7.543616 8.250128 2.210232 8.889180 9.512178 44 H 5.393098 4.649583 8.084462 5.858503 5.161930 45 H 9.206651 9.449137 2.733179 10.574461 10.794652 46 H 7.335930 6.550503 2.659926 8.574944 7.899385 47 H 11.206660 11.074412 4.641036 12.568241 12.452115 48 H 9.748101 8.748553 4.615037 10.958696 10.061776 21 22 23 24 25 21 C 0.000000 22 C 6.793684 0.000000 23 C 4.761514 8.800716 0.000000 24 C 7.894511 2.531961 9.737672 0.000000 25 C 2.087006 7.656728 5.202825 8.120743 0.000000 26 C 8.911770 3.018313 11.033240 1.399057 9.211048 27 C 8.137145 3.764818 9.690909 1.398694 8.027224 28 C 9.994373 4.398012 12.129391 2.417511 10.091072 29 C 9.307874 4.943789 10.916954 2.418221 9.018877 30 C 10.178161 5.202450 12.081180 2.792499 10.007194 31 C 11.433128 6.605730 13.345992 4.219236 11.120077 32 H 4.767447 4.221548 4.828852 5.677500 5.908412 33 H 3.238570 3.780548 6.088445 4.659898 3.879945 34 H 2.642440 4.405274 5.187708 5.935593 4.126641 35 H 6.315754 4.845786 5.702771 4.825104 6.493841 36 H 5.972673 5.788602 4.297499 6.343654 6.424688 37 H 6.863906 4.692892 5.909925 5.329656 7.510055 38 H 3.744497 5.590043 5.041201 5.597937 3.221767 39 H 4.668558 7.182808 3.363090 7.318382 4.214506 40 H 4.589343 8.502370 2.156370 9.958995 5.817357 41 H 5.635713 9.353860 2.136957 9.740494 5.275341 42 H 1.077117 6.821533 4.895522 8.236624 3.143421 43 H 7.509630 1.076279 9.768041 2.938032 8.440514 44 H 3.127857 8.504061 5.728013 8.730833 1.077052 45 H 9.002069 2.719900 11.277081 2.156547 9.519702 46 H 7.559123 4.026798 8.790270 2.139380 7.347028 47 H 10.826408 5.056086 13.115474 3.397032 10.980887 48 H 9.680278 5.882109 11.067747 3.398028 9.178536 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799050 6.117859 8.060057 7.492224 8.367234 33 H 5.702416 5.011419 6.811494 6.242664 7.048896 34 H 6.925472 6.452566 8.162658 7.764541 8.537489 35 H 6.176660 4.575009 7.102054 5.756477 6.926048 36 H 7.653076 6.268388 8.693767 7.497664 8.629614 37 H 6.516325 5.460002 7.589801 6.700430 7.673648 38 H 6.892675 5.301010 7.758082 6.379166 7.537806 39 H 8.694729 6.924782 9.575932 7.995262 9.268753 40 H 11.122363 10.211565 12.352710 11.536061 12.546736 41 H 11.112849 9.387640 12.037055 10.457428 11.742812 42 H 9.188855 8.633497 10.350423 9.859370 10.660008 43 H 2.908904 4.307666 4.241891 5.305523 5.281801 44 H 9.823963 8.497740 10.602601 9.381596 10.402902 45 H 1.080645 3.393946 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399641 2.152008 48 H 3.863214 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367015 3.319215 0.000000 34 H 9.907366 2.561735 1.772711 0.000000 35 H 8.161498 3.051414 4.244654 4.686012 0.000000 36 H 9.898730 2.502803 4.719376 4.513340 1.770776 37 H 8.971017 2.478402 4.894431 4.821807 1.768307 38 H 8.710426 4.021775 2.544113 3.481985 3.453652 39 H 10.415108 4.277510 4.487888 4.651845 3.448407 40 H 13.899920 4.516051 6.118431 4.701685 6.457454 41 H 12.880654 5.765108 6.551786 6.204420 5.487498 42 H 11.961004 4.685868 3.630722 2.540686 6.707731 43 H 6.614788 5.155000 4.595945 5.165219 5.903916 44 H 11.428444 6.842702 4.767077 5.174614 7.102709 45 H 4.570366 6.834749 5.860292 6.894692 6.662698 46 H 4.584829 5.545399 4.571899 5.994294 3.685874 47 H 2.667563 8.937714 7.673569 8.976303 8.129352 48 H 2.667334 8.014712 6.761121 8.326272 5.952521 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934684 4.792291 0.000000 39 H 3.059917 4.607874 2.382196 0.000000 40 H 4.979657 6.182964 5.966928 4.938683 0.000000 41 H 4.435889 6.201007 4.706986 2.493516 4.286020 42 H 6.207202 6.988982 4.556907 5.337652 4.232766 43 H 6.830374 5.665986 6.565103 8.234288 9.340530 44 H 7.101952 8.264594 3.738743 4.570552 6.585048 45 H 7.988451 6.768081 7.382639 9.192942 11.158962 46 H 5.410714 4.805200 4.444090 5.922317 9.458653 47 H 9.688903 8.520383 8.766456 10.624756 13.251595 48 H 7.717743 7.077247 6.503460 7.978870 11.875551 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392734 7.468034 0.000000 44 H 5.469934 4.156116 9.291509 0.000000 45 H 11.550847 9.159794 2.245321 10.209779 0.000000 46 H 8.376774 8.114804 4.776067 7.790156 4.281943 47 H 13.082096 11.137609 4.689750 11.500031 2.448497 48 H 10.400460 10.316949 6.323671 9.433045 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900280 0.0620532 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5087821360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4689649688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3453 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1295 811. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000637 -0.000003533 -0.000002008 2 9 0.000000379 -0.000003355 -0.000000870 3 9 0.000000175 -0.000000029 -0.000000509 4 8 -0.000000153 0.000001178 0.000000546 5 7 -0.000000414 -0.000001855 0.000003018 6 7 0.000000329 0.000000097 -0.000001413 7 7 -0.000001162 -0.000000523 0.000003763 8 7 -0.000001444 -0.000002569 0.000004577 9 7 -0.000000413 0.000004919 0.000000398 10 6 0.000000146 -0.000000270 -0.000000009 11 6 0.000000425 -0.000000541 -0.000001755 12 6 -0.000000192 -0.000001693 0.000001382 13 6 -0.000000020 -0.000000291 -0.000000139 14 6 0.000000633 0.000000939 -0.000003161 15 6 0.000000498 -0.000000782 -0.000001769 16 6 0.000000189 -0.000001833 -0.000000477 17 6 -0.000000187 0.000001387 0.000000060 18 6 0.000000228 -0.000000820 -0.000001366 19 6 0.000000371 -0.000001725 -0.000000636 20 6 -0.000000049 0.000001477 0.000000033 21 6 -0.000000288 -0.000002673 0.000003842 22 6 0.000000530 -0.000002254 -0.000001626 23 6 -0.000000007 -0.000000097 -0.000000526 24 6 0.000000269 0.000000502 -0.000000931 25 6 -0.000000798 0.000000059 0.000005769 26 6 0.000000257 -0.000000162 -0.000000995 27 6 -0.000000054 0.000002394 -0.000000732 28 6 0.000000033 0.000000892 -0.000000420 29 6 -0.000000332 0.000003482 -0.000000257 30 6 -0.000000149 0.000002827 -0.000000325 31 6 -0.000000162 0.000003944 0.000000026 32 1 0.000000633 -0.000001808 -0.000002410 33 1 -0.000000277 -0.000001632 0.000001694 34 1 0.000000026 -0.000003209 0.000000731 35 1 0.000000436 0.000002219 -0.000002626 36 1 0.000000642 0.000001337 -0.000003163 37 1 0.000000938 0.000000746 -0.000004443 38 1 -0.000000569 0.000001423 0.000001976 39 1 -0.000000252 0.000002604 0.000000506 40 1 0.000000411 -0.000002972 -0.000001007 41 1 -0.000000258 0.000002732 0.000000218 42 1 -0.000000404 -0.000004215 0.000003080 43 1 0.000000618 -0.000003366 -0.000001699 44 1 -0.000001405 0.000000379 0.000006199 45 1 0.000000400 -0.000001567 -0.000001373 46 1 -0.000000030 0.000002890 -0.000000513 47 1 0.000000158 0.000000423 -0.000000710 48 1 -0.000000341 0.000004925 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000067 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= 1.68D-11 DEPred=-1.56D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 3.27D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00094 0.00236 0.00342 0.00394 0.00595 Eigenvalues --- 0.00818 0.01005 0.01336 0.01383 0.01602 Eigenvalues --- 0.01759 0.01854 0.01925 0.02111 0.02119 Eigenvalues --- 0.02180 0.02187 0.02195 0.02224 0.02228 Eigenvalues --- 0.02231 0.02244 0.02256 0.02262 0.02284 Eigenvalues --- 0.02297 0.02315 0.02320 0.02333 0.02466 Eigenvalues --- 0.02502 0.02539 0.02936 0.03260 0.04013 Eigenvalues --- 0.04776 0.04958 0.05179 0.05464 0.05587 Eigenvalues --- 0.05673 0.05750 0.05987 0.06222 0.06527 Eigenvalues --- 0.07600 0.08172 0.08417 0.09279 0.12770 Eigenvalues --- 0.15092 0.15386 0.15586 0.15977 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16024 0.16060 0.16076 0.16675 0.17096 Eigenvalues --- 0.17952 0.19329 0.20070 0.21960 0.22146 Eigenvalues --- 0.22799 0.22853 0.23113 0.23968 0.24011 Eigenvalues --- 0.24380 0.24579 0.24746 0.24992 0.25066 Eigenvalues --- 0.25153 0.25690 0.25922 0.26381 0.27673 Eigenvalues --- 0.28463 0.29427 0.29514 0.30198 0.31720 Eigenvalues --- 0.32590 0.33587 0.34105 0.34854 0.34963 Eigenvalues --- 0.34985 0.35027 0.35173 0.35452 0.35877 Eigenvalues --- 0.35934 0.35937 0.35974 0.36028 0.36078 Eigenvalues --- 0.36163 0.36302 0.36401 0.36530 0.36647 Eigenvalues --- 0.37936 0.41472 0.42144 0.42692 0.42924 Eigenvalues --- 0.43567 0.45126 0.45723 0.46347 0.46985 Eigenvalues --- 0.47236 0.47373 0.48093 0.48185 0.48303 Eigenvalues --- 0.48521 0.49639 0.50520 0.51460 0.52485 Eigenvalues --- 0.53410 0.53682 0.55752 0.57384 0.61319 Eigenvalues --- 0.65451 0.66358 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.91391876D-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= 9.44508826D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001982 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 -0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 -0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 0.00000 0.00000 -0.00000 -0.00000 2.07530 A40 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 -0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A53 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21582 -0.00000 0.00000 -0.00000 -0.00000 2.21582 A57 1.92423 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09283 A78 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 0.00000 -0.00000 -0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A82 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A83 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00564 0.00000 0.00000 0.00001 0.00001 0.00565 D2 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00499 D4 3.13774 -0.00000 0.00000 0.00000 0.00000 3.13774 D5 -2.88859 0.00000 0.00000 0.00000 0.00000 -2.88859 D6 -0.81164 -0.00000 0.00000 0.00000 0.00000 -0.81164 D7 1.31091 0.00000 0.00000 0.00000 0.00000 1.31091 D8 3.02666 0.00000 0.00000 0.00000 0.00000 3.02667 D9 0.01454 0.00000 0.00000 0.00000 0.00000 0.01455 D10 -1.01170 -0.00000 0.00000 -0.00000 -0.00000 -1.01171 D11 1.06392 0.00000 0.00000 -0.00000 -0.00000 1.06391 D12 3.13120 -0.00000 0.00000 -0.00000 -0.00000 3.13120 D13 1.97049 -0.00000 0.00000 -0.00000 -0.00000 1.97049 D14 -2.23707 0.00000 0.00000 -0.00000 -0.00000 -2.23708 D15 -0.16979 -0.00000 0.00000 -0.00000 -0.00000 -0.16979 D16 -0.02092 0.00000 0.00000 0.00000 0.00000 -0.02092 D17 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D18 -3.01597 0.00000 0.00000 0.00000 0.00000 -3.01596 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.13121 -0.00000 0.00000 -0.00000 -0.00000 3.13121 D22 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D23 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 D24 -0.00388 -0.00000 0.00000 -0.00001 -0.00001 -0.00389 D25 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D26 0.01712 -0.00000 0.00000 -0.00001 -0.00001 0.01711 D27 -3.13116 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D30 -0.92434 0.00000 0.00000 -0.00000 -0.00000 -0.92434 D31 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D32 -3.00356 0.00000 0.00000 -0.00000 -0.00000 -3.00356 D33 -2.98551 -0.00000 0.00000 -0.00000 -0.00000 -2.98551 D34 -0.83102 -0.00000 0.00000 -0.00000 -0.00000 -0.83102 D35 1.21846 -0.00000 0.00000 -0.00000 -0.00000 1.21846 D36 1.17052 -0.00000 0.00000 -0.00000 -0.00000 1.17052 D37 -2.95818 -0.00000 0.00000 -0.00000 -0.00000 -2.95818 D38 -0.90870 -0.00000 0.00000 -0.00000 -0.00000 -0.90870 D39 1.28806 0.00000 0.00000 -0.00000 -0.00000 1.28806 D40 -0.79410 -0.00000 0.00000 -0.00000 -0.00000 -0.79410 D41 -2.89820 0.00000 0.00000 0.00000 0.00000 -2.89820 D42 -2.94946 -0.00000 0.00000 -0.00000 -0.00000 -2.94946 D43 1.25156 -0.00000 0.00000 -0.00000 -0.00000 1.25155 D44 -0.85254 -0.00000 0.00000 -0.00000 -0.00000 -0.85254 D45 -0.83359 -0.00000 0.00000 -0.00000 -0.00000 -0.83359 D46 -2.91575 -0.00000 0.00000 -0.00000 -0.00000 -2.91575 D47 1.26333 0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03968 -0.00000 0.00000 -0.00000 -0.00000 -3.03968 D49 0.10174 -0.00000 0.00000 -0.00000 -0.00000 0.10174 D50 1.18416 0.00000 0.00000 -0.00000 -0.00000 1.18416 D51 -1.95760 -0.00000 0.00000 -0.00000 -0.00000 -1.95760 D52 -0.93727 0.00000 0.00000 -0.00000 -0.00000 -0.93728 D53 2.20415 0.00000 0.00000 -0.00000 -0.00000 2.20414 D54 1.12656 -0.00000 0.00000 -0.00000 -0.00000 1.12656 D55 -0.97278 -0.00000 0.00000 -0.00000 -0.00000 -0.97278 D56 -3.06697 -0.00000 0.00000 -0.00000 -0.00000 -3.06697 D57 -1.04194 0.00000 0.00000 -0.00000 -0.00000 -1.04194 D58 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D59 1.04772 0.00000 0.00000 -0.00000 -0.00000 1.04772 D60 -3.11314 -0.00000 0.00000 -0.00000 -0.00000 -3.11314 D61 1.07071 -0.00000 0.00000 -0.00000 -0.00000 1.07070 D62 -1.02348 -0.00000 0.00000 -0.00000 -0.00000 -1.02348 D63 1.84525 0.00000 0.00000 -0.00000 -0.00000 1.84525 D64 -1.29014 -0.00000 0.00000 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0.00000 -3.14064 D83 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D84 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D85 0.00363 0.00000 0.00000 0.00001 0.00001 0.00364 D86 -3.13921 0.00000 0.00000 -0.00000 -0.00000 -3.13921 D87 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14008 D88 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D89 -3.06757 -0.00000 0.00000 -0.00003 -0.00003 -3.06760 D90 0.07374 -0.00000 0.00000 -0.00003 -0.00003 0.07371 D91 0.07623 -0.00000 0.00000 -0.00003 -0.00003 0.07620 D92 -3.06565 0.00000 0.00000 -0.00003 -0.00003 -3.06568 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D95 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D102 0.00771 0.00000 0.00000 -0.00000 -0.00000 0.00771 D103 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D104 -3.13360 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D105 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13433 0.00000 0.00000 0.00000 0.00000 3.13433 D112 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00130 D121 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 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 0.000020 0.000004 NO Predicted change in Energy=-1.249204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565460 2.600265 2 9 0 -3.557368 -0.953321 1.730689 3 9 0 -6.923473 -0.956977 -1.511526 4 8 0 -0.782681 0.321573 -1.211035 5 7 0 -2.189117 1.986009 0.814480 6 7 0 1.564806 -1.041872 0.234374 7 7 0 -1.981129 2.728948 -0.293575 8 7 0 -3.804589 3.455131 0.809650 9 7 0 8.665372 0.763619 -1.745525 10 6 0 -1.503739 -0.182147 -0.113745 11 6 0 -0.863228 -1.543669 0.272790 12 6 0 -1.379962 0.813896 1.058787 13 6 0 -2.968529 -0.394370 -0.486967 14 6 0 -0.774298 -2.471380 -0.935587 15 6 0 0.493060 -1.361753 0.887420 16 6 0 -3.929556 -0.772197 0.443529 17 6 0 -3.407226 -0.214688 -1.795966 18 6 0 2.657876 -0.933077 1.062674 19 6 0 -5.260599 -0.967918 0.134760 20 6 0 -4.734068 -0.400651 -2.159108 21 6 0 -3.284870 2.422194 1.448358 22 6 0 2.398481 -1.180468 2.383460 23 6 0 -5.637345 -0.774455 -1.182099 24 6 0 3.955106 -0.572922 0.481190 25 6 0 -2.974956 3.597001 -0.248514 26 6 0 5.120967 -0.531332 1.253459 27 6 0 4.035316 -0.262256 -0.880206 28 6 0 6.332753 -0.187248 0.687132 29 6 0 5.242432 0.082459 -1.458157 30 6 0 6.399866 0.122172 -0.675549 31 6 0 7.649658 0.476218 -1.265678 32 1 0 -1.516936 -1.985109 1.025694 33 1 0 -0.337440 1.115221 1.143690 34 1 0 -1.704092 0.377402 1.998318 35 1 0 -0.100698 -2.048329 -1.676416 36 1 0 -1.755736 -2.607410 -1.386718 37 1 0 -0.394023 -3.445180 -0.632540 38 1 0 -1.025548 1.257988 -1.301434 39 1 0 -2.679317 0.072195 -2.539902 40 1 0 -5.971861 -1.256612 0.892883 41 1 0 -5.067179 -0.260387 -3.176398 42 1 0 -3.652513 1.968792 2.353591 43 1 0 3.073153 -1.159015 3.221753 44 1 0 -3.096787 4.356208 -1.002704 45 1 0 5.086754 -0.774243 2.305892 46 1 0 3.134939 -0.294587 -1.475032 47 1 0 7.228184 -0.158798 1.290688 48 1 0 5.295615 0.321622 -2.510369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432934 0.000000 3 F 8.723518 4.673610 0.000000 4 O 4.519308 4.240046 6.279674 0.000000 5 N 4.941416 3.369157 6.040331 2.975084 0.000000 6 N 2.557700 5.336991 8.666387 3.075531 4.857626 7 N 5.852705 4.487904 6.284601 2.841384 1.350186 8 N 7.008681 4.510419 5.880645 4.799404 2.183596 9 N 9.328721 12.822922 15.685257 9.473478 11.219081 10 C 3.786989 2.866015 5.650457 1.406309 2.456063 11 C 2.829774 3.119675 6.344648 2.384818 3.809204 12 C 3.543687 2.883680 6.361841 2.398170 1.445084 13 C 4.970018 2.361600 4.124055 2.411386 2.822668 14 C 3.954064 4.142344 6.359047 2.806516 4.993272 15 C 1.743381 4.157390 7.805367 2.977351 4.290327 16 C 5.209870 1.352077 3.580492 3.719777 3.282444 17 C 6.196913 3.606302 3.604982 2.741889 3.625091 18 C 2.533555 6.251074 9.921155 4.310608 5.663569 19 C 6.520465 2.334138 2.339984 4.850331 4.315288 20 C 7.351251 4.101291 2.349969 4.127216 4.584229 21 C 5.785946 3.398245 5.780929 4.212591 1.338929 22 C 1.710414 5.995820 10.105429 5.029545 5.790884 23 C 7.461945 3.583662 1.340134 4.976935 4.847347 24 C 3.971548 7.625171 11.066250 5.109831 6.664134 25 C 6.972300 4.996187 6.158304 4.057209 2.083937 26 C 4.692822 8.701685 12.365065 6.454009 7.743838 27 C 4.962945 8.058735 10.998921 4.864504 6.831561 28 C 6.063827 9.974486 13.459349 7.381825 8.795540 29 C 6.277199 9.416903 12.210344 6.034917 8.001018 30 C 6.748621 10.300155 13.393087 7.205241 8.914298 31 C 8.171461 11.688423 14.645498 8.433934 10.168973 32 H 2.788693 2.392691 6.060131 3.295888 4.033140 33 H 3.237555 3.871870 7.397297 2.524450 2.072525 34 H 3.184431 2.297190 6.429736 3.339470 2.055320 35 H 4.386373 4.975538 6.911475 2.509605 5.180921 36 H 4.820891 3.962337 5.426325 3.091383 5.112005 37 H 3.909515 4.669151 7.042548 3.830685 5.900343 38 H 5.131660 4.527005 6.303628 0.971611 2.522102 39 H 6.390373 4.478907 4.486603 2.329228 3.892925 40 H 6.938431 2.573651 2.603177 5.817623 4.982960 41 H 8.298646 5.180656 2.588989 4.749553 5.408942 42 H 5.647989 2.989282 5.847943 4.863726 2.123838 43 H 2.442646 6.799220 11.062426 6.058812 6.586169 44 H 7.925622 5.989547 6.567523 4.655831 3.121517 45 H 4.421965 8.665090 12.603635 6.929637 7.923484 46 H 4.891791 7.449669 10.080265 3.974556 6.228046 47 H 6.760978 10.823724 14.448490 8.406149 9.670187 48 H 7.097714 9.898857 12.326338 6.215621 8.357393 6 7 8 9 10 6 N 0.000000 7 N 5.203026 0.000000 8 N 7.027403 2.251544 0.000000 9 N 7.589324 10.923308 13.010499 0.000000 10 C 3.205665 2.955455 4.401858 10.342533 0.000000 11 C 2.479642 4.452609 5.824760 10.009565 1.553514 12 C 3.577037 2.420271 3.594024 10.429546 1.543455 13 C 4.635809 3.281383 4.147152 11.758935 1.526415 14 C 2.980555 5.376991 6.881283 10.011422 2.539311 15 C 1.295157 4.924449 6.455866 8.845127 2.526066 16 C 5.504951 4.074028 4.244993 12.875671 2.557988 17 C 5.433932 3.599434 4.518263 12.112277 2.540509 18 C 1.375761 6.063845 7.815616 6.845054 4.389408 19 C 6.826533 4.960364 4.705189 14.158615 3.846192 20 C 6.768733 4.566539 4.954242 13.456284 3.829658 21 C 6.082176 2.197309 1.320991 12.480386 3.520679 22 C 2.309284 6.452212 7.902135 7.752542 4.739199 23 C 7.344991 5.141130 5.021499 14.396209 4.310326 24 C 2.448339 6.836775 8.749055 5.378773 5.505056 25 C 6.508592 1.320317 1.352083 12.073372 4.057659 26 C 3.734362 7.966336 9.785418 4.820125 6.773323 27 C 2.820197 6.744557 8.839609 4.820644 5.592407 28 C 4.865047 8.864909 10.772541 3.501868 7.877311 29 C 4.201632 7.780745 9.917986 3.501868 6.883915 30 C 5.055765 8.785344 10.837220 2.586275 7.929389 31 C 6.448269 9.938402 12.015851 1.159537 9.249058 32 H 3.318587 4.917142 5.905612 10.904795 2.132879 33 H 3.016363 2.715062 4.196176 9.461596 2.150479 34 H 3.976371 3.295344 3.911194 11.031378 2.194093 35 H 2.727266 5.317015 7.084307 9.206292 2.809466 36 H 4.013085 5.451833 6.765814 10.958653 2.750612 37 H 3.219385 6.383859 7.831102 10.051138 3.485399 38 H 3.789195 2.023027 4.123976 9.713678 1.926982 39 H 5.191371 3.548491 4.891829 11.393466 2.707934 40 H 7.568428 5.763533 5.186957 15.009701 4.704454 41 H 7.498488 5.174022 5.593549 13.844817 4.699369 42 H 6.385578 3.221622 2.148508 13.037848 3.915548 43 H 3.348621 7.281452 8.626234 7.722906 5.746978 44 H 7.238791 2.096552 2.144189 12.320993 4.891290 45 H 4.094744 8.305694 9.959033 5.620098 7.045554 46 H 2.438406 6.059024 8.212016 5.637256 4.835606 47 H 5.828333 9.780614 11.619551 3.483526 8.844176 48 H 4.828215 7.978747 10.181116 3.483620 7.226950 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848034 2.482101 0.000000 16 C 3.166495 3.065072 1.390017 3.839901 4.483766 17 C 3.538059 3.649301 1.392199 3.572845 4.871196 18 C 3.659906 4.399553 5.860719 4.259019 2.213799 19 C 4.437051 4.368986 2.443172 4.851077 5.816030 20 C 4.712115 4.804166 2.431712 4.633002 6.126004 21 C 4.793159 2.523304 3.431994 5.994433 5.376398 22 C 3.901998 4.473128 6.136945 4.769597 2.429327 23 C 5.049811 5.066532 2.783928 5.156506 6.496899 24 C 4.919565 5.542547 6.993277 5.289486 3.573939 25 C 5.581903 3.463917 3.998493 6.491550 6.156844 26 C 6.147936 6.641506 8.275734 6.581022 4.716047 27 C 5.192991 5.851755 7.016120 5.292984 4.108646 28 C 7.334418 7.786294 9.377379 7.639413 5.959998 29 C 6.551301 7.122226 8.281935 6.557149 5.490356 30 C 7.511785 8.000758 9.384520 7.633005 6.287707 31 C 8.883471 9.330123 10.682238 8.930863 7.696158 32 H 1.090444 2.802550 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443913 4.168686 2.625034 34 H 2.715697 1.085498 2.893280 4.193790 3.014338 35 H 2.153030 4.160551 3.517787 1.086985 2.719778 36 H 2.163812 4.222208 2.679172 1.088689 3.432266 37 H 2.157666 4.687472 3.994585 1.088454 2.727245 38 H 3.217734 2.427647 2.677466 3.755683 3.736348 39 H 3.717584 3.897308 2.125058 3.559873 4.885357 40 H 5.154129 5.039848 3.415765 5.642130 6.465779 41 H 5.587211 5.717207 3.413990 5.323397 6.974517 42 H 4.944414 2.859159 3.757810 6.230405 5.516155 43 H 4.933501 5.329261 7.130302 5.814521 3.485268 44 H 6.436165 4.443558 4.780212 7.212102 7.011038 45 H 6.334651 6.774649 8.534164 6.909370 4.843476 46 H 4.538769 5.294649 6.183733 4.506835 3.701289 47 H 8.271936 8.666030 10.353188 8.622299 6.853584 48 H 7.011179 7.585811 8.538318 6.864738 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743394 0.000000 19 C 1.380334 2.780297 7.972734 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410196 4.182553 6.835410 4.137863 4.804419 22 C 6.631295 7.218488 1.368563 7.985195 8.492132 23 C 2.357799 2.379833 8.595049 1.383288 1.382094 24 C 7.887270 7.714771 1.466507 9.230670 9.083094 25 C 4.525492 4.136477 7.346402 5.119527 4.767187 26 C 9.089883 9.062523 2.502921 10.450790 10.429976 27 C 8.090211 7.498821 2.474293 9.377748 8.863230 28 C 10.281852 10.051552 3.768555 11.632728 11.428961 29 C 9.405967 8.661350 3.750444 10.674940 10.012756 30 C 10.428288 9.876632 4.258810 11.739308 11.244501 31 C 11.771072 11.091133 5.685528 13.066044 12.446839 32 H 2.762392 3.830059 4.305484 3.980384 4.796188 33 H 4.117751 4.453518 3.629601 5.440120 5.704094 34 H 2.948158 4.200931 4.649683 4.234558 5.202914 35 H 4.558820 3.782810 4.044272 5.574247 4.941250 36 H 3.382796 2.935987 5.318166 4.157751 3.786401 37 H 4.561004 4.568263 4.300988 5.514448 5.516843 38 H 3.949660 2.843541 4.894628 4.995295 4.152086 39 H 3.343195 1.079627 6.517266 3.859880 2.142566 40 H 2.146529 3.859128 8.637469 1.078883 3.402859 41 H 3.828839 2.159428 8.837349 3.391428 1.079591 42 H 3.352329 4.695378 7.064583 4.016643 5.210420 43 H 7.543612 8.250125 2.210232 8.889177 9.512175 44 H 5.393110 4.649595 8.084459 5.858518 5.161945 45 H 9.206642 9.449129 2.733179 10.574453 10.794645 46 H 7.335945 6.550519 2.659927 8.574956 7.899398 47 H 11.206654 11.074407 4.641036 12.568236 12.452111 48 H 9.748114 8.748568 4.615037 10.958708 10.061789 21 22 23 24 25 21 C 0.000000 22 C 6.793678 0.000000 23 C 4.761513 8.800714 0.000000 24 C 7.894516 2.531961 9.737672 0.000000 25 C 2.087006 7.656718 5.202838 8.120744 0.000000 26 C 8.911755 3.018312 11.033237 1.399057 9.211027 27 C 8.137174 3.764818 9.690917 1.398694 8.027254 28 C 9.994364 4.398011 12.129389 2.417511 10.091056 29 C 9.307903 4.943790 10.916962 2.418222 9.018908 30 C 10.178172 5.202450 12.081183 2.792499 10.007202 31 C 11.433141 6.605730 13.345996 4.219236 11.120087 32 H 4.767447 4.221548 4.828852 5.677499 5.908417 33 H 3.238571 3.780540 6.088446 4.659901 3.879943 34 H 2.642440 4.405270 5.187708 5.935597 4.126641 35 H 6.315753 4.845789 5.702768 4.825105 6.493844 36 H 5.972673 5.788603 4.297497 6.343654 6.424697 37 H 6.863906 4.692895 5.909925 5.329652 7.510060 38 H 3.744498 5.590035 5.041204 5.597936 3.221772 39 H 4.668555 7.182805 3.363090 7.318383 4.214513 40 H 4.589345 8.502367 2.156370 9.958996 5.817370 41 H 5.635711 9.353858 2.136957 9.740496 5.275353 42 H 1.077117 6.821530 4.895515 8.236630 3.143421 43 H 7.509623 1.076279 9.768038 2.938032 8.440501 44 H 3.127857 8.504050 5.728029 8.730834 1.077052 45 H 9.002036 2.719898 11.277074 2.156548 9.519661 46 H 7.559170 4.026800 8.790282 2.139380 7.347083 47 H 10.826388 5.056084 13.115470 3.397032 10.980857 48 H 9.680322 5.882110 11.067759 3.398028 9.178586 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404937 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709097 2.447018 2.446800 1.426738 32 H 6.799051 6.117858 8.060058 7.492223 8.367235 33 H 5.702401 5.011446 6.811485 6.242689 7.048905 34 H 6.925463 6.452586 8.162653 7.764560 8.537496 35 H 6.176668 4.575000 7.102061 5.756469 6.926048 36 H 7.653083 6.268381 8.693773 7.497657 8.629614 37 H 6.516335 5.459981 7.589807 6.700411 7.673642 38 H 6.892661 5.301030 7.758072 6.379185 7.537810 39 H 8.694725 6.924792 9.575931 7.995272 9.268758 40 H 11.122359 10.211571 12.352708 11.536068 12.546739 41 H 11.112847 9.387648 12.037054 10.457437 11.742816 42 H 9.188844 8.633524 10.350417 9.859397 10.660020 43 H 2.908902 4.307668 4.241889 5.305524 5.281801 44 H 9.823940 8.497771 10.602583 9.381628 10.402909 45 H 1.080645 3.393946 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367025 3.319214 0.000000 34 H 9.907374 2.561734 1.772711 0.000000 35 H 8.161499 3.051414 4.244655 4.686012 0.000000 36 H 9.898730 2.502802 4.719376 4.513340 1.770776 37 H 8.971011 2.478403 4.894431 4.821807 1.768307 38 H 8.710432 4.021774 2.544112 3.481984 3.453649 39 H 10.415114 4.277512 4.487889 4.651844 3.448406 40 H 13.899923 4.516050 6.118431 4.701685 6.457451 41 H 12.880659 5.765109 6.551786 6.204419 5.487497 42 H 11.961018 4.685866 3.630724 2.540687 6.707728 43 H 6.614788 5.154999 4.595936 5.165214 5.903920 44 H 11.428454 6.842707 4.767075 5.174614 7.102713 45 H 4.570366 6.834751 5.860262 6.894670 6.662712 46 H 4.584829 5.545398 4.571945 5.994326 3.685853 47 H 2.667563 8.937715 7.673551 8.976291 8.129363 48 H 2.667334 8.014711 6.761157 8.326299 5.952507 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934686 4.792289 0.000000 39 H 3.059921 4.607876 2.382197 0.000000 40 H 4.979653 6.182962 5.966930 4.938683 0.000000 41 H 4.435891 6.201009 4.706989 2.493517 4.286020 42 H 6.207198 6.988979 4.556906 5.337646 4.232762 43 H 6.830375 5.665990 6.565094 8.234285 9.340526 44 H 7.101962 8.264600 3.738748 4.570561 6.585063 45 H 7.988463 6.768102 7.382615 9.192934 11.158954 46 H 5.410698 4.805164 4.444129 5.922335 9.458664 47 H 9.688912 8.520396 8.766440 10.624752 13.251590 48 H 7.717731 7.077218 6.503491 7.978886 11.875561 41 42 43 44 45 41 H 0.000000 42 H 6.127912 0.000000 43 H 10.392732 7.468029 0.000000 44 H 5.469949 4.156116 9.291495 0.000000 45 H 11.550841 9.159766 2.245315 10.209735 0.000000 46 H 8.376787 8.114848 4.776070 7.790212 4.281943 47 H 13.082092 11.137593 4.689747 11.499998 2.448496 48 H 10.400473 10.316989 6.323673 9.433099 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900280 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5083477398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4685305820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3309 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3319 2916. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000494 -0.000002925 -0.000002098 2 9 0.000000337 -0.000003374 -0.000000884 3 9 0.000000149 -0.000000038 -0.000000512 4 8 -0.000000312 0.000001542 0.000000589 5 7 -0.000000637 -0.000001714 0.000002771 6 7 0.000000279 0.000000217 -0.000001374 7 7 -0.000000335 0.000000126 0.000004239 8 7 -0.000000350 -0.000001547 0.000005737 9 7 -0.000000340 0.000004912 0.000000329 10 6 0.000000037 -0.000000347 0.000000095 11 6 0.000000452 -0.000000616 -0.000001727 12 6 -0.000000180 -0.000001652 0.000001423 13 6 -0.000000026 -0.000000177 -0.000000236 14 6 0.000000604 0.000000914 -0.000003179 15 6 0.000000505 -0.000001284 -0.000001724 16 6 0.000000181 -0.000001786 -0.000000440 17 6 -0.000000077 0.000001377 0.000000205 18 6 0.000000156 -0.000000479 -0.000001321 19 6 0.000000410 -0.000001726 -0.000000619 20 6 -0.000000120 0.000001462 0.000000023 21 6 -0.000000897 -0.000003415 0.000003489 22 6 0.000000700 -0.000002790 -0.000001572 23 6 0.000000053 -0.000000075 -0.000000537 24 6 0.000000288 0.000000579 -0.000000949 25 6 -0.000001824 -0.000001383 0.000004581 26 6 0.000000355 -0.000000185 -0.000000999 27 6 0.000000000 0.000002447 -0.000000792 28 6 0.000000094 0.000000954 -0.000000756 29 6 -0.000000054 0.000003507 -0.000000085 30 6 -0.000000030 0.000002836 -0.000000399 31 6 -0.000000646 0.000003862 0.000000318 32 1 0.000000662 -0.000001836 -0.000002408 33 1 -0.000000278 -0.000001621 0.000001688 34 1 0.000000042 -0.000003236 0.000000696 35 1 0.000000423 0.000002209 -0.000002602 36 1 0.000000646 0.000001330 -0.000003177 37 1 0.000000929 0.000000747 -0.000004439 38 1 -0.000000494 0.000001402 0.000001883 39 1 -0.000000260 0.000002596 0.000000478 40 1 0.000000406 -0.000002970 -0.000001018 41 1 -0.000000250 0.000002733 0.000000215 42 1 -0.000000444 -0.000004210 0.000003047 43 1 0.000000652 -0.000003431 -0.000001715 44 1 -0.000001357 0.000000440 0.000006220 45 1 0.000000387 -0.000001623 -0.000001348 46 1 -0.000000076 0.000002921 -0.000000504 47 1 0.000000119 0.000000378 -0.000000724 48 1 -0.000000373 0.000004948 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000099 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= 4.09D-12 DEPred=-1.25D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 6.44D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00107 0.00258 0.00335 0.00380 0.00614 Eigenvalues --- 0.00804 0.01004 0.01331 0.01390 0.01603 Eigenvalues --- 0.01740 0.01855 0.01923 0.02111 0.02119 Eigenvalues --- 0.02180 0.02187 0.02199 0.02224 0.02228 Eigenvalues --- 0.02230 0.02243 0.02256 0.02263 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02472 Eigenvalues --- 0.02500 0.02539 0.03249 0.03406 0.03987 Eigenvalues --- 0.04849 0.04987 0.05176 0.05451 0.05580 Eigenvalues --- 0.05674 0.05748 0.05996 0.06232 0.06518 Eigenvalues --- 0.07617 0.08171 0.08444 0.09257 0.12700 Eigenvalues --- 0.15064 0.15301 0.15580 0.15972 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16023 0.16060 0.16073 0.16564 0.17090 Eigenvalues --- 0.17889 0.19282 0.19905 0.21874 0.22121 Eigenvalues --- 0.22696 0.22843 0.23080 0.23942 0.24005 Eigenvalues --- 0.24383 0.24525 0.24741 0.24982 0.25072 Eigenvalues --- 0.25145 0.25715 0.25915 0.26419 0.27582 Eigenvalues --- 0.28356 0.29320 0.29495 0.30090 0.31610 Eigenvalues --- 0.32505 0.33536 0.34102 0.34787 0.34963 Eigenvalues --- 0.34983 0.35017 0.35177 0.35414 0.35872 Eigenvalues --- 0.35930 0.35938 0.35971 0.36027 0.36076 Eigenvalues --- 0.36159 0.36306 0.36411 0.36540 0.36607 Eigenvalues --- 0.37685 0.41542 0.42149 0.42837 0.42928 Eigenvalues --- 0.43544 0.45091 0.45545 0.46327 0.46761 Eigenvalues --- 0.47128 0.47353 0.48084 0.48175 0.48304 Eigenvalues --- 0.48535 0.49554 0.50338 0.50949 0.52381 Eigenvalues --- 0.53407 0.53652 0.55698 0.57339 0.61215 Eigenvalues --- 0.65449 0.66371 1.28455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.29044386D-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: 0.12241 0.87759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002164 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 -0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 -0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 -0.00000 0.00000 2.03387 R40 2.64383 0.00000 -0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 -0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 0.00000 -0.00000 0.00000 2.04212 R45 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 0.00000 2.04015 R47 2.64369 -0.00000 -0.00000 0.00000 0.00000 2.64369 R48 2.04133 -0.00000 -0.00000 0.00000 0.00000 2.04133 R49 2.64137 -0.00000 -0.00000 0.00000 0.00000 2.64137 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69614 -0.00000 -0.00000 0.00000 -0.00000 2.69614 A1 1.56019 0.00000 0.00000 -0.00000 0.00000 1.56019 A2 1.86465 0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 -0.00000 -0.00000 0.00000 0.00000 2.09301 A4 1.91275 0.00000 0.00000 -0.00000 0.00000 1.91275 A5 2.26847 0.00000 -0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 0.00000 1.87199 A10 1.89704 -0.00000 -0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 -0.00000 0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 0.00000 1.91202 A14 1.93096 -0.00000 -0.00000 0.00000 -0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 -0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 -0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 -0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 -0.00000 -0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 -0.00000 -0.00000 0.00000 0.00000 1.92847 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 -0.00000 0.00000 -0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 -0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 -0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 -0.00000 0.00000 0.00000 1.89498 A36 1.98683 -0.00000 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D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.836290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746121 -1.565472 2.600267 2 9 0 -3.557368 -0.953308 1.730694 3 9 0 -6.923477 -0.956973 -1.511516 4 8 0 -0.782681 0.321561 -1.211044 5 7 0 -2.189108 1.986010 0.814467 6 7 0 1.564804 -1.041873 0.234378 7 7 0 -1.981127 2.728939 -0.293596 8 7 0 -3.804571 3.455142 0.809641 9 7 0 8.665362 0.763646 -1.745518 10 6 0 -1.503738 -0.182152 -0.113749 11 6 0 -0.863229 -1.543673 0.272793 12 6 0 -1.379956 0.813896 1.058778 13 6 0 -2.968529 -0.394374 -0.486967 14 6 0 -0.774300 -2.471391 -0.935580 15 6 0 0.493059 -1.361757 0.887422 16 6 0 -3.929557 -0.772191 0.443533 17 6 0 -3.407227 -0.214700 -1.795966 18 6 0 2.657875 -0.933082 1.062677 19 6 0 -5.260601 -0.967909 0.134767 20 6 0 -4.734071 -0.400661 -2.159106 21 6 0 -3.284852 2.422206 1.448352 22 6 0 2.398481 -1.180480 2.383462 23 6 0 -5.637348 -0.774454 -1.182093 24 6 0 3.955103 -0.572921 0.481193 25 6 0 -2.974948 3.596998 -0.248533 26 6 0 5.120970 -0.531364 1.253454 27 6 0 4.035306 -0.262217 -0.880194 28 6 0 6.332754 -0.187274 0.687129 29 6 0 5.242420 0.082505 -1.458144 30 6 0 6.399860 0.122186 -0.675543 31 6 0 7.649650 0.476239 -1.265672 32 1 0 -1.516938 -1.985109 1.025699 33 1 0 -0.337433 1.115218 1.143679 34 1 0 -1.704086 0.377407 1.998311 35 1 0 -0.100699 -2.048345 -1.676410 36 1 0 -1.755739 -2.607420 -1.386711 37 1 0 -0.394029 -3.445190 -0.632528 38 1 0 -1.025550 1.257974 -1.301449 39 1 0 -2.679318 0.072175 -2.539905 40 1 0 -5.971862 -1.256595 0.892893 41 1 0 -5.067183 -0.260403 -3.176397 42 1 0 -3.652490 1.968814 2.353592 43 1 0 3.073154 -1.159028 3.221754 44 1 0 -3.096782 4.356200 -1.002728 45 1 0 5.086763 -0.774308 2.305881 46 1 0 3.134924 -0.294525 -1.475014 47 1 0 7.228191 -0.158849 1.290679 48 1 0 5.295597 0.321698 -2.510349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432936 0.000000 3 F 8.723518 4.673610 0.000000 4 O 4.519316 4.240047 6.279674 0.000000 5 N 4.941425 3.369154 6.040331 2.975084 0.000000 6 N 2.557700 5.336989 8.666387 3.075530 4.857617 7 N 5.852716 4.487898 6.284593 2.841383 1.350186 8 N 7.008688 4.510419 5.880655 4.799408 2.183596 9 N 9.328720 12.822914 15.685254 9.473470 11.219057 10 C 3.786994 2.866016 5.650457 1.406309 2.456063 11 C 2.829774 3.119677 6.344649 2.384818 3.809204 12 C 3.543696 2.883679 6.361841 2.398171 1.445084 13 C 4.970021 2.361600 4.124055 2.411386 2.822668 14 C 3.954059 4.142349 6.359051 2.806515 4.993272 15 C 1.743380 4.157390 7.805367 2.977353 4.290325 16 C 5.209871 1.352076 3.580492 3.719777 3.282442 17 C 6.196915 3.606302 3.604982 2.741888 3.625093 18 C 2.533555 6.251071 9.921156 4.310610 5.663563 19 C 6.520466 2.334137 2.339984 4.850330 4.315287 20 C 7.351253 4.101291 2.349969 4.127215 4.584230 21 C 5.785951 3.398246 5.780939 4.212595 1.338929 22 C 1.710414 5.995820 10.105430 5.029552 5.790888 23 C 7.461946 3.583662 1.340134 4.976934 4.847347 24 C 3.971548 7.625167 11.066250 5.109830 6.664123 25 C 6.972310 4.996182 6.158300 4.057210 2.083937 26 C 4.692822 8.701686 12.365068 6.454016 7.743845 27 C 4.962944 8.058724 10.998916 4.864489 6.831525 28 C 6.063827 9.974485 13.459351 7.381829 8.795540 29 C 6.277199 9.416892 12.210340 6.034902 8.000981 30 C 6.748621 10.300148 13.393085 7.205235 8.914278 31 C 8.171461 11.688416 14.645496 8.433926 10.168950 32 H 2.788691 2.392694 6.060130 3.295888 4.033140 33 H 3.237566 3.871869 7.397298 2.524452 2.072526 34 H 3.184438 2.297188 6.429735 3.339470 2.055319 35 H 4.386369 4.975542 6.911482 2.509605 5.180921 36 H 4.820887 3.962344 5.426331 3.091380 5.112005 37 H 3.909507 4.669155 7.042551 3.830685 5.900343 38 H 5.131671 4.527003 6.303623 0.971611 2.522103 39 H 6.390375 4.478907 4.486603 2.329227 3.892927 40 H 6.938432 2.573651 2.603176 5.817622 4.982958 41 H 8.298647 5.180656 2.588989 4.749552 5.408944 42 H 5.647991 2.989289 5.847961 4.863731 2.123838 43 H 2.442647 6.799220 11.062427 6.058820 6.586175 44 H 7.925633 5.989541 6.567516 4.655832 3.121516 45 H 4.421965 8.665096 12.603640 6.929651 7.923508 46 H 4.891789 7.449653 10.080257 3.974527 6.227991 47 H 6.760979 10.823726 14.448494 8.406157 9.670198 48 H 7.097713 9.898842 12.326331 6.215598 8.357341 6 7 8 9 10 6 N 0.000000 7 N 5.203019 0.000000 8 N 7.027394 2.251544 0.000000 9 N 7.589323 10.923286 13.010466 0.000000 10 C 3.205661 2.955452 4.401862 10.342524 0.000000 11 C 2.479642 4.452607 5.824762 10.009564 1.553514 12 C 3.577028 2.420271 3.594024 10.429526 1.543456 13 C 4.635807 3.281378 4.147159 11.758929 1.526415 14 C 2.980559 5.376989 6.881288 10.011428 2.539311 15 C 1.295157 4.924449 6.455865 8.845126 2.526066 16 C 5.504950 4.074021 4.244997 12.875664 2.557989 17 C 5.433931 3.599429 4.518275 12.112272 2.540509 18 C 1.375761 6.063844 7.815609 6.845054 4.389407 19 C 6.826532 4.960356 4.705195 14.158609 3.846192 20 C 6.768733 4.566533 4.954255 13.456280 3.829658 21 C 6.082166 2.197309 1.320991 12.480355 3.520683 22 C 2.309284 6.452222 7.902137 7.752542 4.739202 23 C 7.344991 5.141123 5.021509 14.396205 4.310326 24 C 2.448339 6.836769 8.749041 5.378773 5.505053 25 C 6.508585 1.320317 1.352083 12.073346 4.057660 26 C 3.734361 7.966349 9.785422 4.820125 6.773326 27 C 2.820197 6.744522 8.839568 4.820644 5.592392 28 C 4.865046 8.864916 10.772538 3.501868 7.877312 29 C 4.201632 7.780707 9.917942 3.501867 6.883900 30 C 5.055765 8.785328 10.837194 2.586275 7.929382 31 C 6.448268 9.938383 12.015821 1.159537 9.249049 32 H 3.318587 4.917139 5.905614 10.904795 2.132878 33 H 3.016351 2.715066 4.196174 9.461574 2.150480 34 H 3.976363 3.295344 3.911193 11.031360 2.194093 35 H 2.727269 5.317013 7.084313 9.206297 2.809467 36 H 4.013087 5.451829 6.765821 10.958658 2.750611 37 H 3.219392 6.383857 7.831107 10.051151 3.485399 38 H 3.789194 2.023026 4.123979 9.713668 1.926981 39 H 5.191370 3.548489 4.891842 11.393461 2.707934 40 H 7.568427 5.763524 5.186960 15.009695 4.704455 41 H 7.498488 5.174017 5.593564 13.844814 4.699369 42 H 6.385567 3.221622 2.148508 13.037815 3.915554 43 H 3.348621 7.281464 8.626236 7.722905 5.746982 44 H 7.238785 2.096552 2.144190 12.320967 4.891289 45 H 4.094742 8.305726 9.959057 5.620099 7.045563 46 H 2.438406 6.058965 8.211957 5.637256 4.835582 47 H 5.828332 9.780633 11.619560 3.483526 8.844181 48 H 4.828216 7.978691 10.181054 3.483620 7.226929 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890681 3.054488 0.000000 15 C 1.500127 2.875937 3.848035 2.482101 0.000000 16 C 3.166496 3.065071 1.390018 3.839906 4.483766 17 C 3.538059 3.649302 1.392199 3.572845 4.871196 18 C 3.659906 4.399548 5.860719 4.259020 2.213798 19 C 4.437052 4.368985 2.443172 4.851082 5.816030 20 C 4.712114 4.804167 2.431713 4.633003 6.126004 21 C 4.793161 2.523303 3.432002 5.994439 5.376396 22 C 3.901998 4.473132 6.136948 4.769595 2.429327 23 C 5.049812 5.066532 2.783928 5.156510 6.496900 24 C 4.919565 5.542538 6.993275 5.289489 3.573938 25 C 5.581903 3.463917 3.998493 6.491551 6.156844 26 C 6.147935 6.641510 8.275738 6.581017 4.716046 27 C 5.192991 5.851725 7.016110 5.292998 4.108646 28 C 7.334417 7.786293 9.377381 7.639411 5.959998 29 C 6.551301 7.122197 8.281925 6.557162 5.490355 30 C 7.511784 8.000742 9.384515 7.633010 6.287706 31 C 8.883470 9.330105 10.682232 8.930869 7.696158 32 H 1.090444 2.802551 2.631675 2.152811 2.108975 33 H 2.846859 1.088511 3.443914 4.168685 2.625031 34 H 2.715695 1.085498 2.893279 4.193789 3.014334 35 H 2.153030 4.160550 3.517790 1.086985 2.719777 36 H 2.163812 4.222208 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727245 38 H 3.217734 2.427649 2.677462 3.755682 3.736351 39 H 3.717582 3.897309 2.125057 3.559871 4.885357 40 H 5.154131 5.039847 3.415765 5.642136 6.465779 41 H 5.587210 5.717208 3.413990 5.323398 6.974518 42 H 4.944418 2.859159 3.757823 6.230413 5.516152 43 H 4.933502 5.329266 7.130304 5.814519 3.485268 44 H 6.436164 4.443559 4.780210 7.212102 7.011038 45 H 6.334649 6.774667 8.534172 6.909358 4.843474 46 H 4.538770 5.294604 6.183716 4.506858 3.701289 47 H 8.271935 8.666037 10.353193 8.622293 6.853583 48 H 7.011179 7.585772 8.538303 6.864757 6.119089 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743395 0.000000 19 C 1.380333 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410202 4.182565 6.835401 4.137870 4.804432 22 C 6.631296 7.218491 1.368563 7.985196 8.492134 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887268 7.714771 1.466507 9.230668 9.083094 25 C 4.525488 4.136479 7.346400 5.119522 4.767188 26 C 9.089885 9.062527 2.502921 10.450791 10.429980 27 C 8.090201 7.498813 2.474293 9.377741 8.863225 28 C 10.281853 10.051555 3.768555 11.632729 11.428964 29 C 9.405957 8.661342 3.750444 10.674932 10.012750 30 C 10.428283 9.876629 4.258809 11.739304 11.244499 31 C 11.771066 11.091129 5.685527 13.066039 12.446836 32 H 2.762393 3.830057 4.305484 3.980385 4.796186 33 H 4.117751 4.453519 3.629595 5.440120 5.704095 34 H 2.948156 4.200930 4.649677 4.234556 5.202913 35 H 4.558825 3.782813 4.044272 5.574253 4.941254 36 H 3.382802 2.935986 5.318166 4.157758 3.786403 37 H 4.561008 4.568262 4.300991 5.514452 5.516844 38 H 3.949657 2.843537 4.894633 4.995291 4.152081 39 H 3.343195 1.079627 6.517267 3.859879 2.142566 40 H 2.146529 3.859128 8.637468 1.078883 3.402859 41 H 3.828840 2.159428 8.837350 3.391428 1.079591 42 H 3.352342 4.695393 7.064571 4.016658 5.210438 43 H 7.543614 8.250128 2.210231 8.889177 9.512178 44 H 5.393104 4.649594 8.084459 5.858510 5.161942 45 H 9.206648 9.449137 2.733179 10.574458 10.794652 46 H 7.335930 6.550505 2.659926 8.574944 7.899387 47 H 11.206657 11.074412 4.641036 12.568239 12.452116 48 H 9.748101 8.748555 4.615037 10.958697 10.061780 21 22 23 24 25 21 C 0.000000 22 C 6.793678 0.000000 23 C 4.761524 8.800715 0.000000 24 C 7.894501 2.531961 9.737672 0.000000 25 C 2.087006 7.656725 5.202835 8.120735 0.000000 26 C 8.911757 3.018313 11.033240 1.399057 9.211039 27 C 8.137135 3.764818 9.690911 1.398694 8.027216 28 C 9.994358 4.398012 12.129391 2.417511 10.091061 29 C 9.307861 4.943789 10.916956 2.418221 9.018867 30 C 10.178147 5.202450 12.081181 2.792499 10.007182 31 C 11.433112 6.605730 13.345993 4.219236 11.120063 32 H 4.767450 4.221547 4.828851 5.677500 5.908416 33 H 3.238568 3.780544 6.088446 4.659889 3.879945 34 H 2.642438 4.405271 5.187706 5.935587 4.126641 35 H 6.315758 4.845787 5.702774 4.825107 6.493846 36 H 5.972681 5.788602 4.297502 6.343656 6.424697 37 H 6.863910 4.692891 5.909928 5.329658 7.510061 38 H 3.744501 5.590046 5.041199 5.597937 3.221773 39 H 4.668566 7.182809 3.363090 7.318383 4.214518 40 H 4.589350 8.502367 2.156370 9.958994 5.817363 41 H 5.635725 9.353861 2.136957 9.740497 5.275355 42 H 1.077117 6.821525 4.895533 8.236612 3.143421 43 H 7.509623 1.076279 9.768040 2.938032 8.440510 44 H 3.127857 8.504059 5.728023 8.730827 1.077052 45 H 9.002056 2.719900 11.277079 2.156547 9.519692 46 H 7.559115 4.026798 8.790272 2.139380 7.347023 47 H 10.826393 5.056085 13.115474 3.397032 10.980875 48 H 9.680266 5.882109 11.067750 3.398028 9.178525 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799050 6.117859 8.060057 7.492224 8.367235 33 H 5.702407 5.011410 6.811484 6.242654 7.048886 34 H 6.925465 6.452560 8.162651 7.764534 8.537481 35 H 6.176663 4.575013 7.102058 5.756481 6.926053 36 H 7.653078 6.268392 8.693770 7.497668 8.629618 37 H 6.516328 5.460006 7.589804 6.700435 7.673653 38 H 6.892675 5.301009 7.758081 6.379163 7.537804 39 H 8.694730 6.924784 9.575934 7.995264 9.268755 40 H 11.122360 10.211564 12.352707 11.536060 12.546735 41 H 11.112851 9.387643 12.037057 10.457432 11.742815 42 H 9.188841 8.633486 10.350407 9.859357 10.659992 43 H 2.908903 4.307666 4.241890 5.305522 5.281800 44 H 9.823955 8.497733 10.602590 9.381586 10.402891 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367004 3.319214 0.000000 34 H 9.907358 2.561733 1.772711 0.000000 35 H 8.161503 3.051414 4.244653 4.686010 0.000000 36 H 9.898734 2.502802 4.719375 4.513339 1.770776 37 H 8.971023 2.478403 4.894429 4.821806 1.768307 38 H 8.710424 4.021774 2.544117 3.481985 3.453649 39 H 10.415110 4.277508 4.487890 4.651843 3.448407 40 H 13.899918 4.516051 6.118430 4.701683 6.457457 41 H 12.880658 5.765107 6.551788 6.204419 5.487500 42 H 11.960988 4.685871 3.630719 2.540685 6.707735 43 H 6.614787 5.154999 4.595943 5.165217 5.903917 44 H 11.428431 6.842705 4.767078 5.174613 7.102715 45 H 4.570366 6.834748 5.860284 6.894685 6.662700 46 H 4.584829 5.545400 4.571891 5.994288 3.685878 47 H 2.667563 8.937714 7.673559 8.976296 8.129356 48 H 2.667334 8.014713 6.761111 8.326265 5.952526 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934682 4.792289 0.000000 39 H 3.059916 4.607873 2.382193 0.000000 40 H 4.979661 6.182967 5.966926 4.938683 0.000000 41 H 4.435891 6.201009 4.706984 2.493517 4.286020 42 H 6.207210 6.988986 4.556910 5.337660 4.232776 43 H 6.830373 5.665985 6.565107 8.234289 9.340526 44 H 7.101961 8.264600 3.738748 4.570564 6.585054 45 H 7.988452 6.768083 7.382640 9.192943 11.158958 46 H 5.410717 4.805204 4.444088 5.922320 9.458653 47 H 9.688906 8.520387 8.766456 10.624758 13.251592 48 H 7.717748 7.077253 6.503457 7.978873 11.875551 41 42 43 44 45 41 H 0.000000 42 H 6.127931 0.000000 43 H 10.392735 7.468024 0.000000 44 H 5.469948 4.156116 9.291506 0.000000 45 H 11.550848 9.159779 2.245319 10.209771 0.000000 46 H 8.376778 8.114796 4.776067 7.790151 4.281943 47 H 13.082098 11.137592 4.689749 11.500019 2.448497 48 H 10.400465 10.316936 6.323671 9.433035 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900276 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5085115526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4686944012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2487 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3332 2778. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 4 cycles NFock= 4 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 0.000000657 -0.000003035 -0.000001891 2 9 0.000000407 -0.000003381 -0.000000800 3 9 0.000000146 -0.000000038 -0.000000542 4 8 -0.000000332 0.000001466 0.000000675 5 7 -0.000000632 -0.000001737 0.000002981 6 7 0.000000245 0.000000186 -0.000001393 7 7 -0.000000443 0.000000045 0.000004084 8 7 -0.000000603 -0.000001861 0.000005560 9 7 -0.000000374 0.000004888 0.000000363 10 6 -0.000000024 -0.000000257 0.000000034 11 6 0.000000482 -0.000000738 -0.000001848 12 6 -0.000000190 -0.000001842 0.000001280 13 6 0.000000068 -0.000000214 -0.000000035 14 6 0.000000603 0.000001053 -0.000003101 15 6 0.000000475 -0.000001223 -0.000001862 16 6 0.000000251 -0.000001726 -0.000000636 17 6 -0.000000156 0.000001388 0.000000102 18 6 0.000000393 -0.000000503 -0.000001314 19 6 0.000000260 -0.000001753 -0.000000722 20 6 -0.000000053 0.000001500 0.000000003 21 6 -0.000000951 -0.000003076 0.000003406 22 6 0.000000547 -0.000002665 -0.000001713 23 6 0.000000056 -0.000000118 -0.000000331 24 6 0.000000152 0.000000561 -0.000000993 25 6 -0.000001542 -0.000001124 0.000004832 26 6 0.000000202 -0.000000178 -0.000001023 27 6 -0.000000024 0.000002352 -0.000000504 28 6 0.000000140 0.000000978 -0.000000712 29 6 -0.000000161 0.000003498 -0.000000242 30 6 -0.000000126 0.000002782 -0.000000278 31 6 -0.000000347 0.000003965 0.000000156 32 1 0.000000647 -0.000001820 -0.000002401 33 1 -0.000000252 -0.000001621 0.000001630 34 1 0.000000059 -0.000003179 0.000000801 35 1 0.000000425 0.000002195 -0.000002593 36 1 0.000000624 0.000001322 -0.000003191 37 1 0.000000946 0.000000725 -0.000004431 38 1 -0.000000446 0.000001437 0.000001898 39 1 -0.000000270 0.000002595 0.000000455 40 1 0.000000428 -0.000002970 -0.000001027 41 1 -0.000000230 0.000002736 0.000000225 42 1 -0.000000391 -0.000004244 0.000003050 43 1 0.000000595 -0.000003433 -0.000001691 44 1 -0.000001383 0.000000425 0.000006250 45 1 0.000000409 -0.000001583 -0.000001360 46 1 -0.000000071 0.000002896 -0.000000543 47 1 0.000000129 0.000000412 -0.000000720 48 1 -0.000000342 0.000004914 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 RMS 0.000001837 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 0.000000054 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= 2.00D-11 DEPred=-2.84D-11 R=-7.05D-01 Trust test=-7.05D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00253 0.00336 0.00386 0.00603 Eigenvalues --- 0.00816 0.01003 0.01338 0.01380 0.01603 Eigenvalues --- 0.01752 0.01854 0.01923 0.02111 0.02119 Eigenvalues --- 0.02180 0.02187 0.02195 0.02224 0.02228 Eigenvalues --- 0.02232 0.02244 0.02256 0.02262 0.02285 Eigenvalues --- 0.02296 0.02315 0.02320 0.02333 0.02472 Eigenvalues --- 0.02503 0.02539 0.03104 0.03290 0.04030 Eigenvalues --- 0.04902 0.05005 0.05175 0.05436 0.05591 Eigenvalues --- 0.05673 0.05749 0.05997 0.06239 0.06524 Eigenvalues --- 0.07625 0.08226 0.08489 0.09310 0.12756 Eigenvalues --- 0.15013 0.15375 0.15582 0.15977 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16026 0.16064 0.16074 0.16574 0.17102 Eigenvalues --- 0.17946 0.19393 0.20116 0.21982 0.22154 Eigenvalues --- 0.22744 0.22850 0.23133 0.23952 0.24025 Eigenvalues --- 0.24367 0.24567 0.24740 0.24990 0.25064 Eigenvalues --- 0.25152 0.25699 0.25923 0.26445 0.27673 Eigenvalues --- 0.28406 0.29408 0.29552 0.30249 0.31623 Eigenvalues --- 0.32578 0.33543 0.34231 0.34837 0.34967 Eigenvalues --- 0.34986 0.35024 0.35191 0.35427 0.35883 Eigenvalues --- 0.35933 0.35937 0.35971 0.36023 0.36072 Eigenvalues --- 0.36157 0.36309 0.36415 0.36554 0.36599 Eigenvalues --- 0.37735 0.41496 0.42152 0.42844 0.42951 Eigenvalues --- 0.43565 0.45079 0.45731 0.46370 0.46900 Eigenvalues --- 0.47132 0.47365 0.48075 0.48168 0.48292 Eigenvalues --- 0.48544 0.49574 0.50300 0.50892 0.52469 Eigenvalues --- 0.53406 0.53682 0.55783 0.57329 0.61357 Eigenvalues --- 0.65461 0.66638 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.81124431D-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=F Rises=F RFO-DIIS coefs: 0.95731 0.04269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000692 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 -0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 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0.00005 D114 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 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 0.000007 0.000004 NO Predicted change in Energy=-9.610490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565459 2.600271 2 9 0 -3.557370 -0.953312 1.730693 3 9 0 -6.923472 -0.956975 -1.511524 4 8 0 -0.782680 0.321567 -1.211037 5 7 0 -2.189114 1.986010 0.814471 6 7 0 1.564806 -1.041872 0.234379 7 7 0 -1.981126 2.728942 -0.293588 8 7 0 -3.804583 3.455135 0.809636 9 7 0 8.665365 0.763634 -1.745526 10 6 0 -1.503738 -0.182149 -0.113745 11 6 0 -0.863228 -1.543670 0.272796 12 6 0 -1.379959 0.813898 1.058784 13 6 0 -2.968528 -0.394372 -0.486965 14 6 0 -0.774299 -2.471387 -0.935577 15 6 0 0.493061 -1.361754 0.887425 16 6 0 -3.929556 -0.772192 0.443532 17 6 0 -3.407224 -0.214694 -1.795965 18 6 0 2.657877 -0.933079 1.062678 19 6 0 -5.260600 -0.967913 0.134763 20 6 0 -4.734067 -0.400657 -2.159107 21 6 0 -3.284866 2.422198 1.448347 22 6 0 2.398484 -1.180475 2.383464 23 6 0 -5.637345 -0.774454 -1.182098 24 6 0 3.955105 -0.572921 0.481192 25 6 0 -2.974956 3.596992 -0.248535 26 6 0 5.120973 -0.531367 1.253452 27 6 0 4.035307 -0.262217 -0.880195 28 6 0 6.332758 -0.187280 0.687125 29 6 0 5.242421 0.082503 -1.458146 30 6 0 6.399862 0.122180 -0.675547 31 6 0 7.649652 0.476230 -1.265678 32 1 0 -1.516936 -1.985107 1.025703 33 1 0 -0.337437 1.115222 1.143685 34 1 0 -1.704090 0.377408 1.998316 35 1 0 -0.100701 -2.048340 -1.676408 36 1 0 -1.755739 -2.607419 -1.386706 37 1 0 -0.394025 -3.445186 -0.632526 38 1 0 -1.025546 1.257982 -1.301439 39 1 0 -2.679314 0.072184 -2.539902 40 1 0 -5.971862 -1.256602 0.892887 41 1 0 -5.067177 -0.260396 -3.176399 42 1 0 -3.652509 1.968802 2.353583 43 1 0 3.073157 -1.159022 3.221755 44 1 0 -3.096787 4.356195 -1.002729 45 1 0 5.086768 -0.774312 2.305878 46 1 0 3.134924 -0.294522 -1.475014 47 1 0 7.228195 -0.158858 1.290673 48 1 0 5.295597 0.321695 -2.510352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432937 0.000000 3 F 8.723520 4.673610 0.000000 4 O 4.519311 4.240047 6.279673 0.000000 5 N 4.941420 3.369154 6.040328 2.975081 0.000000 6 N 2.557700 5.336991 8.666386 3.075530 4.857622 7 N 5.852708 4.487901 6.284595 2.841380 1.350186 8 N 7.008684 4.510418 5.880644 4.799402 2.183596 9 N 9.328720 12.822918 15.685251 9.473471 11.219069 10 C 3.786991 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119677 6.344649 2.384819 3.809203 12 C 3.543691 2.883680 6.361840 2.398170 1.445084 13 C 4.970020 2.361600 4.124055 2.411386 2.822665 14 C 3.954062 4.142345 6.359048 2.806518 4.993271 15 C 1.743381 4.157392 7.805368 2.977352 4.290327 16 C 5.209872 1.352077 3.580492 3.719777 3.282440 17 C 6.196914 3.606302 3.604982 2.741888 3.625089 18 C 2.533555 6.251075 9.921156 4.310609 5.663568 19 C 6.520468 2.334137 2.339984 4.850330 4.315285 20 C 7.351253 4.101291 2.349969 4.127215 4.584226 21 C 5.785949 3.398242 5.780925 4.212589 1.338929 22 C 1.710414 5.995824 10.105432 5.029550 5.790891 23 C 7.461947 3.583662 1.340135 4.976934 4.847343 24 C 3.971548 7.625171 11.066249 5.109830 6.664130 25 C 6.972304 4.996181 6.158291 4.057203 2.083937 26 C 4.692823 8.701691 12.365068 6.454016 7.743854 27 C 4.962944 8.058727 10.998914 4.864489 6.831532 28 C 6.063827 9.974490 13.459351 7.381829 8.795550 29 C 6.277199 9.416895 12.210336 6.034903 8.000990 30 C 6.748621 10.300152 13.393083 7.205235 8.914288 31 C 8.171461 11.688420 14.645493 8.433927 10.168961 32 H 2.788692 2.392693 6.060132 3.295889 4.033139 33 H 3.237560 3.871870 7.397297 2.524450 2.072525 34 H 3.184434 2.297190 6.429736 3.339470 2.055320 35 H 4.386373 4.975538 6.911474 2.509607 5.180920 36 H 4.820889 3.962337 5.426326 3.091386 5.112004 37 H 3.909512 4.669152 7.042550 3.830686 5.900342 38 H 5.131663 4.527005 6.303626 0.971611 2.522100 39 H 6.390373 4.478907 4.486603 2.329226 3.892922 40 H 6.938434 2.573650 2.603177 5.817622 4.982957 41 H 8.298648 5.180656 2.588989 4.749552 5.408939 42 H 5.647993 2.989280 5.847942 4.863725 2.123838 43 H 2.442647 6.799225 11.062430 6.058818 6.586178 44 H 7.925626 5.989541 6.567509 4.655825 3.121516 45 H 4.421966 8.665102 12.603642 6.929651 7.923518 46 H 4.891788 7.449654 10.080253 3.974527 6.227996 47 H 6.760979 10.823732 14.448494 8.406157 9.670209 48 H 7.097713 9.898844 12.326326 6.215599 8.357349 6 7 8 9 10 6 N 0.000000 7 N 5.203021 0.000000 8 N 7.027398 2.251544 0.000000 9 N 7.589322 10.923293 13.010481 0.000000 10 C 3.205663 2.955452 4.401858 10.342527 0.000000 11 C 2.479642 4.452607 5.824759 10.009563 1.553514 12 C 3.577033 2.420270 3.594024 10.429536 1.543455 13 C 4.635807 3.281379 4.147151 11.758929 1.526415 14 C 2.980558 5.376989 6.881283 10.011425 2.539311 15 C 1.295157 4.924448 6.455866 8.845126 2.526066 16 C 5.504951 4.074024 4.244991 12.875666 2.557988 17 C 5.433930 3.599429 4.518263 12.112269 2.540509 18 C 1.375761 6.063844 7.815615 6.845054 4.389408 19 C 6.826533 4.960360 4.705187 14.158610 3.846192 20 C 6.768732 4.566534 4.954241 13.456277 3.829658 21 C 6.082172 2.197309 1.320990 12.480372 3.520678 22 C 2.309284 6.452220 7.902142 7.752542 4.739202 23 C 7.344991 5.141125 5.021498 14.396203 4.310326 24 C 2.448339 6.836771 8.749050 5.378773 5.505054 25 C 6.508587 1.320317 1.352083 12.073358 4.057655 26 C 3.734361 7.966353 9.785434 4.820125 6.773328 27 C 2.820197 6.744524 8.839575 4.820644 5.592394 28 C 4.865046 8.864921 10.772551 3.501868 7.877314 29 C 4.201632 7.780711 9.917951 3.501867 6.883902 30 C 5.055765 8.785333 10.837207 2.586275 7.929384 31 C 6.448268 9.938389 12.015835 1.159537 9.249052 32 H 3.318587 4.917139 5.905611 10.904794 2.132878 33 H 3.016359 2.715062 4.196174 9.461585 2.150479 34 H 3.976368 3.295344 3.911194 11.031369 2.194093 35 H 2.727270 5.317012 7.084306 9.206296 2.809466 36 H 4.013087 5.451831 6.765814 10.958656 2.750613 37 H 3.219389 6.383857 7.831102 10.051143 3.485399 38 H 3.789193 2.023023 4.123974 9.713668 1.926982 39 H 5.191369 3.548487 4.891829 11.393458 2.707934 40 H 7.568428 5.763528 5.186954 15.009696 4.704454 41 H 7.498487 5.174016 5.593548 13.844809 4.699369 42 H 6.385574 3.221622 2.148507 13.037835 3.915548 43 H 3.348621 7.281462 8.626243 7.722906 5.746982 44 H 7.238785 2.096552 2.144189 12.320977 4.891285 45 H 4.094742 8.305730 9.959070 5.620099 7.045566 46 H 2.438406 6.058966 8.211960 5.637256 4.835583 47 H 5.828332 9.780638 11.619575 3.483526 8.844184 48 H 4.828216 7.978695 10.181062 3.483620 7.226931 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839902 4.483767 17 C 3.538060 3.649301 1.392199 3.572845 4.871196 18 C 3.659906 4.399552 5.860719 4.259020 2.213799 19 C 4.437052 4.368985 2.443172 4.851078 5.816031 20 C 4.712115 4.804165 2.431712 4.633002 6.126004 21 C 4.793158 2.523303 3.431992 5.994432 5.376398 22 C 3.901999 4.473135 6.136949 4.769595 2.429327 23 C 5.049812 5.066531 2.783928 5.156507 6.496900 24 C 4.919565 5.542544 6.993276 5.289488 3.573938 25 C 5.581899 3.463916 3.998484 6.491544 6.156842 26 C 6.147936 6.641518 8.275739 6.581016 4.716046 27 C 5.192991 5.851732 7.016110 5.292997 4.108646 28 C 7.334417 7.786301 9.377382 7.639409 5.959998 29 C 6.551301 7.122204 8.281925 6.557160 5.490355 30 C 7.511784 8.000750 9.384515 7.633008 6.287706 31 C 8.883470 9.330114 10.682233 8.930866 7.696158 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846861 1.088511 3.443913 4.168687 2.625034 34 H 2.715696 1.085498 2.893280 4.193789 3.014337 35 H 2.153030 4.160551 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687472 3.994587 1.088454 2.727245 38 H 3.217735 2.427647 2.677465 3.755686 3.736349 39 H 3.717583 3.897307 2.125057 3.559873 4.885357 40 H 5.154131 5.039847 3.415765 5.642131 6.465780 41 H 5.587211 5.717207 3.413990 5.323398 6.974518 42 H 4.944414 2.859159 3.757810 6.230405 5.516155 43 H 4.933502 5.329268 7.130305 5.814519 3.485268 44 H 6.436161 4.443557 4.780204 7.212097 7.011036 45 H 6.334650 6.774674 8.534174 6.909356 4.843474 46 H 4.538769 5.294610 6.183715 4.506857 3.701289 47 H 8.271935 8.666046 10.353194 8.622291 6.853583 48 H 7.011179 7.585779 8.538302 6.864755 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743394 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410192 4.182551 6.835409 4.137859 4.804416 22 C 6.631299 7.218490 1.368563 7.985199 8.492134 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887269 7.714769 1.466507 9.230669 9.083092 25 C 4.525483 4.136466 7.346402 5.119516 4.767175 26 C 9.089888 9.062526 2.502921 10.450794 10.429979 27 C 8.090202 7.498810 2.474293 9.377741 8.863221 28 C 10.281855 10.051554 3.768555 11.632731 11.428962 29 C 9.405958 8.661339 3.750444 10.674932 10.012746 30 C 10.428285 9.876627 4.258809 11.739305 11.244496 31 C 11.771067 11.091127 5.685527 13.066039 12.446833 32 H 2.762394 3.830060 4.305484 3.980386 4.796188 33 H 4.117751 4.453517 3.629601 5.440120 5.704093 34 H 2.948158 4.200931 4.649682 4.234558 5.202914 35 H 4.558819 3.782809 4.044274 5.574246 4.941249 36 H 3.382796 2.935989 5.318167 4.157752 3.786403 37 H 4.561006 4.568264 4.300989 5.514450 5.516844 38 H 3.949659 2.843540 4.894629 4.995294 4.152084 39 H 3.343195 1.079627 6.517265 3.859880 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352328 4.695378 7.064582 4.016642 5.210420 43 H 7.543617 8.250128 2.210231 8.889181 9.512179 44 H 5.393101 4.649584 8.084459 5.858507 5.161932 45 H 9.206652 9.449137 2.733179 10.574462 10.794652 46 H 7.335930 6.550502 2.659926 8.574943 7.899383 47 H 11.206661 11.074412 4.641036 12.568241 12.452115 48 H 9.748101 8.748551 4.615037 10.958695 10.061775 21 22 23 24 25 21 C 0.000000 22 C 6.793686 0.000000 23 C 4.761510 8.800717 0.000000 24 C 7.894512 2.531961 9.737671 0.000000 25 C 2.087006 7.656727 5.202826 8.120741 0.000000 26 C 8.911772 3.018313 11.033241 1.399057 9.211047 27 C 8.137144 3.764817 9.690909 1.398694 8.027221 28 C 9.994375 4.398012 12.129390 2.417511 10.091071 29 C 9.307873 4.943789 10.916953 2.418221 9.018873 30 C 10.178162 5.202450 12.081179 2.792499 10.007191 31 C 11.433128 6.605730 13.345991 4.219236 11.120074 32 H 4.767446 4.221548 4.828853 5.677500 5.908412 33 H 3.238571 3.780548 6.088445 4.659898 3.879944 34 H 2.642440 4.405275 5.187707 5.935594 4.126641 35 H 6.315751 4.845789 5.702767 4.825108 6.493839 36 H 5.972671 5.788602 4.297498 6.343656 6.424691 37 H 6.863905 4.692890 5.909927 5.329654 7.510055 38 H 3.744495 5.590041 5.041202 5.597934 3.221766 39 H 4.668553 7.182807 3.363090 7.318381 4.214504 40 H 4.589341 8.502371 2.156370 9.958996 5.817359 41 H 5.635708 9.353861 2.136957 9.740494 5.275341 42 H 1.077117 6.821536 4.895514 8.236626 3.143421 43 H 7.509632 1.076279 9.768042 2.938032 8.440513 44 H 3.127857 8.504059 5.728016 8.730830 1.077052 45 H 9.002072 2.719900 11.277081 2.156547 9.519702 46 H 7.559121 4.026798 8.790269 2.139380 7.347024 47 H 10.826411 5.056086 13.115474 3.397032 10.980886 48 H 9.680276 5.882109 11.067746 3.398028 9.178531 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799050 6.117859 8.060057 7.492224 8.367234 33 H 5.702416 5.011419 6.811495 6.242664 7.048897 34 H 6.925473 6.452566 8.162660 7.764542 8.537489 35 H 6.176663 4.575014 7.102058 5.756481 6.926052 36 H 7.653077 6.268392 8.693769 7.497667 8.629617 37 H 6.516323 5.460001 7.589798 6.700430 7.673647 38 H 6.892673 5.301007 7.758080 6.379162 7.537803 39 H 8.694728 6.924780 9.575932 7.995260 9.268752 40 H 11.122364 10.211564 12.352711 11.536061 12.546736 41 H 11.112849 9.387639 12.037054 10.457427 11.742811 42 H 9.188859 8.633497 10.350427 9.859370 10.660010 43 H 2.908904 4.307666 4.241891 5.305523 5.281801 44 H 9.823961 8.497735 10.602598 9.381591 10.402898 45 H 1.080645 3.393946 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367015 3.319214 0.000000 34 H 9.907367 2.561733 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686012 0.000000 36 H 9.898733 2.502801 4.719377 4.513339 1.770776 37 H 8.971016 2.478403 4.894431 4.821807 1.768307 38 H 8.710424 4.021775 2.544112 3.481984 3.453651 39 H 10.415107 4.277512 4.487888 4.651844 3.448404 40 H 13.899919 4.516052 6.118431 4.701685 6.457450 41 H 12.880653 5.765110 6.551785 6.204419 5.487495 42 H 11.961006 4.685865 3.630724 2.540687 6.707727 43 H 6.614788 5.154999 4.595945 5.165221 5.903919 44 H 11.428440 6.842702 4.767076 5.174614 7.102707 45 H 4.570366 6.834748 5.860293 6.894694 6.662701 46 H 4.584829 5.545400 4.571898 5.994294 3.685879 47 H 2.667563 8.937713 7.673570 8.976305 8.129356 48 H 2.667334 8.014713 6.761120 8.326272 5.952525 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934689 4.792291 0.000000 39 H 3.059923 4.607876 2.382196 0.000000 40 H 4.979653 6.182964 5.966929 4.938683 0.000000 41 H 4.435893 6.201010 4.706987 2.493517 4.286020 42 H 6.207198 6.988979 4.556905 5.337646 4.232760 43 H 6.830373 5.665984 6.565101 8.234287 9.340531 44 H 7.101956 8.264595 3.738742 4.570552 6.585052 45 H 7.988451 6.768078 7.382637 9.192942 11.158962 46 H 5.410718 4.805200 4.444086 5.922316 9.458652 47 H 9.688905 8.520381 8.766454 10.624755 13.251596 48 H 7.717747 7.077247 6.503457 7.978868 11.875550 41 42 43 44 45 41 H 0.000000 42 H 6.127912 0.000000 43 H 10.392735 7.468038 0.000000 44 H 5.469935 4.156116 9.291507 0.000000 45 H 11.550847 9.159799 2.245320 10.209777 0.000000 46 H 8.376773 8.114803 4.776067 7.790150 4.281943 47 H 13.082095 11.137614 4.689750 11.500028 2.448497 48 H 10.400458 10.316948 6.323671 9.433039 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900280 0.0620532 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5088060390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4689888701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3027 1939. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 399. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1457 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 2 cycles NFock= 2 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 0.000000739 -0.000003549 -0.000001971 2 9 0.000000405 -0.000003340 -0.000000850 3 9 0.000000185 -0.000000027 -0.000000505 4 8 -0.000000107 0.000001144 0.000000610 5 7 -0.000000411 -0.000001906 0.000003168 6 7 0.000000440 0.000000153 -0.000001479 7 7 -0.000001205 -0.000000604 0.000003686 8 7 -0.000001380 -0.000002715 0.000004556 9 7 -0.000000348 0.000004941 0.000000365 10 6 0.000000132 -0.000000270 -0.000000036 11 6 0.000000339 -0.000000542 -0.000001885 12 6 -0.000000222 -0.000001748 0.000001338 13 6 -0.000000023 -0.000000311 -0.000000065 14 6 0.000000641 0.000000975 -0.000003155 15 6 0.000000404 -0.000000813 -0.000001692 16 6 0.000000111 -0.000001836 -0.000000580 17 6 -0.000000122 0.000001384 0.000000127 18 6 0.000000244 -0.000000856 -0.000001340 19 6 0.000000437 -0.000001704 -0.000000646 20 6 -0.000000133 0.000001461 0.000000012 21 6 -0.000000307 -0.000002533 0.000003827 22 6 0.000000489 -0.000002225 -0.000001644 23 6 -0.000000017 -0.000000109 -0.000000450 24 6 0.000000248 0.000000495 -0.000000967 25 6 -0.000000853 0.000000256 0.000005794 26 6 0.000000225 -0.000000161 -0.000001013 27 6 -0.000000021 0.000002375 -0.000000662 28 6 0.000000102 0.000000936 -0.000000626 29 6 -0.000000215 0.000003504 -0.000000193 30 6 -0.000000060 0.000002843 -0.000000331 31 6 -0.000000443 0.000003867 0.000000168 32 1 0.000000654 -0.000001823 -0.000002395 33 1 -0.000000265 -0.000001629 0.000001696 34 1 0.000000029 -0.000003199 0.000000755 35 1 0.000000444 0.000002212 -0.000002613 36 1 0.000000646 0.000001343 -0.000003169 37 1 0.000000938 0.000000732 -0.000004438 38 1 -0.000000579 0.000001450 0.000001942 39 1 -0.000000258 0.000002593 0.000000471 40 1 0.000000407 -0.000002962 -0.000001038 41 1 -0.000000239 0.000002734 0.000000202 42 1 -0.000000359 -0.000004211 0.000003075 43 1 0.000000580 -0.000003372 -0.000001717 44 1 -0.000001406 0.000000382 0.000006181 45 1 0.000000409 -0.000001571 -0.000001357 46 1 -0.000000053 0.000002897 -0.000000524 47 1 0.000000129 0.000000413 -0.000000713 48 1 -0.000000351 0.000004926 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000074 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= -1.64D-11 DEPred=-9.61D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00095 0.00260 0.00372 0.00381 0.00617 Eigenvalues --- 0.00813 0.01005 0.01328 0.01380 0.01603 Eigenvalues --- 0.01740 0.01856 0.01930 0.02112 0.02119 Eigenvalues --- 0.02180 0.02187 0.02196 0.02224 0.02229 Eigenvalues --- 0.02231 0.02243 0.02256 0.02263 0.02284 Eigenvalues --- 0.02296 0.02315 0.02320 0.02333 0.02470 Eigenvalues --- 0.02508 0.02541 0.03251 0.03269 0.03996 Eigenvalues --- 0.04920 0.04992 0.05170 0.05460 0.05585 Eigenvalues --- 0.05672 0.05747 0.05992 0.06243 0.06533 Eigenvalues --- 0.07651 0.08194 0.08498 0.09270 0.12688 Eigenvalues --- 0.15006 0.15364 0.15579 0.15973 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16025 0.16062 0.16063 0.16568 0.17114 Eigenvalues --- 0.17898 0.19402 0.20029 0.21906 0.22133 Eigenvalues --- 0.22658 0.22844 0.23073 0.23931 0.23995 Eigenvalues --- 0.24364 0.24556 0.24738 0.24989 0.25067 Eigenvalues --- 0.25186 0.25725 0.25923 0.26480 0.27559 Eigenvalues --- 0.28387 0.29413 0.29528 0.30142 0.31624 Eigenvalues --- 0.32635 0.33469 0.34262 0.34911 0.34969 Eigenvalues --- 0.34996 0.35039 0.35194 0.35468 0.35896 Eigenvalues --- 0.35934 0.35937 0.35970 0.36022 0.36080 Eigenvalues --- 0.36156 0.36292 0.36421 0.36555 0.36620 Eigenvalues --- 0.37584 0.41495 0.42151 0.42824 0.42931 Eigenvalues --- 0.43574 0.45041 0.45653 0.46326 0.46927 Eigenvalues --- 0.47117 0.47396 0.48091 0.48144 0.48353 Eigenvalues --- 0.48535 0.49536 0.50161 0.50820 0.52371 Eigenvalues --- 0.53394 0.53700 0.55806 0.57335 0.61402 Eigenvalues --- 0.65475 0.66640 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.09221093D-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= 9.48670046D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002380 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07529 A40 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 A41 2.15975 0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A43 2.05978 -0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A49 2.11352 0.00000 0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A53 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21582 -0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 -0.00000 0.00000 0.00000 0.00000 2.10754 A59 2.25141 -0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A70 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A82 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A83 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00564 0.00000 0.00000 0.00000 0.00000 0.00565 D2 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00499 D4 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13773 D5 -2.88859 -0.00000 0.00000 -0.00000 -0.00000 -2.88859 D6 -0.81164 -0.00000 0.00000 -0.00000 -0.00000 -0.81164 D7 1.31091 0.00000 0.00000 -0.00000 -0.00000 1.31091 D8 3.02666 0.00000 0.00000 0.00001 0.00001 3.02667 D9 0.01454 0.00000 0.00000 0.00000 0.00000 0.01454 D10 -1.01171 0.00000 0.00000 0.00000 0.00000 -1.01170 D11 1.06391 0.00000 0.00000 0.00000 0.00000 1.06392 D12 3.13120 -0.00000 0.00000 0.00000 0.00000 3.13120 D13 1.97049 0.00000 0.00000 0.00001 0.00001 1.97050 D14 -2.23708 0.00000 0.00000 0.00001 0.00001 -2.23707 D15 -0.16979 0.00000 0.00000 0.00001 0.00001 -0.16978 D16 -0.02092 0.00000 0.00000 0.00000 0.00000 -0.02092 D17 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D18 -3.01597 0.00000 0.00000 -0.00000 -0.00000 -3.01597 D19 0.13198 -0.00000 0.00000 -0.00001 -0.00001 0.13197 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.13121 -0.00000 0.00000 -0.00000 -0.00000 3.13121 D22 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D23 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D24 -0.00388 -0.00000 0.00000 -0.00001 -0.00001 -0.00389 D25 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D26 0.01712 -0.00000 0.00000 -0.00001 -0.00001 0.01711 D27 -3.13116 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13890 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0.00000 1.26333 D48 -3.03968 -0.00000 0.00000 0.00000 0.00000 -3.03967 D49 0.10174 -0.00000 0.00000 0.00000 0.00000 0.10175 D50 1.18416 0.00000 0.00000 0.00000 0.00000 1.18417 D51 -1.95760 0.00000 0.00000 0.00000 0.00000 -1.95760 D52 -0.93728 0.00000 0.00000 0.00000 0.00000 -0.93727 D53 2.20414 0.00000 0.00000 0.00001 0.00001 2.20415 D54 1.12656 -0.00000 0.00000 0.00000 0.00000 1.12656 D55 -0.97278 -0.00000 0.00000 0.00000 0.00000 -0.97278 D56 -3.06697 -0.00000 0.00000 0.00000 0.00000 -3.06697 D57 -1.04194 0.00000 0.00000 0.00000 0.00000 -1.04194 D58 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D59 1.04772 0.00000 0.00000 0.00000 0.00000 1.04772 D60 -3.11314 0.00000 0.00000 0.00000 0.00000 -3.11314 D61 1.07070 0.00000 0.00000 0.00000 0.00000 1.07070 D62 -1.02349 0.00000 0.00000 0.00000 0.00000 -1.02348 D63 1.84525 0.00000 0.00000 0.00002 0.00002 1.84527 D64 -1.29014 0.00000 0.00000 0.00001 0.00001 -1.29012 D65 -2.27479 0.00000 0.00000 0.00002 0.00002 -2.27477 D66 0.87301 0.00000 0.00000 0.00001 0.00001 0.87303 D67 -0.18598 0.00000 0.00000 0.00002 0.00002 -0.18597 D68 2.96182 0.00000 0.00000 0.00001 0.00001 2.96183 D69 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D70 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D71 -3.13575 0.00000 0.00000 -0.00000 -0.00000 -3.13575 D72 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D73 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D74 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D75 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D76 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D77 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D78 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D79 0.00253 0.00000 0.00000 0.00000 0.00000 0.00254 D80 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D81 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D83 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D84 -0.00569 -0.00000 0.00000 0.00000 0.00000 -0.00569 D85 0.00363 0.00000 0.00000 0.00001 0.00001 0.00364 D86 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13920 D87 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D88 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D89 -3.06757 -0.00000 0.00000 0.00001 0.00001 -3.06756 D90 0.07374 -0.00000 0.00000 0.00001 0.00001 0.07375 D91 0.07623 0.00000 0.00000 0.00001 0.00001 0.07624 D92 -3.06565 0.00000 0.00000 0.00001 0.00001 -3.06563 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D95 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D96 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13947 D102 0.00771 0.00000 0.00000 0.00000 0.00000 0.00772 D103 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D104 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D105 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13433 0.00000 0.00000 -0.00000 -0.00000 3.13432 D112 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.571091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746119 -1.565494 2.600264 2 9 0 -3.557363 -0.953291 1.730700 3 9 0 -6.923483 -0.956967 -1.511499 4 8 0 -0.782681 0.321545 -1.211055 5 7 0 -2.189093 1.986011 0.814454 6 7 0 1.564800 -1.041878 0.234378 7 7 0 -1.981112 2.728935 -0.293612 8 7 0 -3.804549 3.455151 0.809628 9 7 0 8.665350 0.763684 -1.745505 10 6 0 -1.503736 -0.182159 -0.113755 11 6 0 -0.863233 -1.543681 0.272791 12 6 0 -1.379944 0.813894 1.058767 13 6 0 -2.968530 -0.394376 -0.486966 14 6 0 -0.774307 -2.471403 -0.935579 15 6 0 0.493056 -1.361768 0.887421 16 6 0 -3.929556 -0.772182 0.443539 17 6 0 -3.407231 -0.214711 -1.795966 18 6 0 2.657871 -0.933091 1.062678 19 6 0 -5.260602 -0.967897 0.134780 20 6 0 -4.734077 -0.400670 -2.159100 21 6 0 -3.284832 2.422215 1.448342 22 6 0 2.398478 -1.180498 2.383461 23 6 0 -5.637352 -0.774450 -1.182081 24 6 0 3.955098 -0.572922 0.481196 25 6 0 -2.974929 3.596999 -0.248549 26 6 0 5.120968 -0.531384 1.253454 27 6 0 4.035296 -0.262190 -0.880185 28 6 0 6.332751 -0.187284 0.687131 29 6 0 5.242408 0.082542 -1.458132 30 6 0 6.399851 0.122205 -0.675535 31 6 0 7.649639 0.476268 -1.265662 32 1 0 -1.516944 -1.985112 1.025699 33 1 0 -0.337419 1.115212 1.143660 34 1 0 -1.704071 0.377411 1.998304 35 1 0 -0.100704 -2.048362 -1.676410 36 1 0 -1.755746 -2.607431 -1.386709 37 1 0 -0.394039 -3.445203 -0.632523 38 1 0 -1.025544 1.257960 -1.301462 39 1 0 -2.679323 0.072154 -2.539910 40 1 0 -5.971862 -1.256573 0.892910 41 1 0 -5.067191 -0.260419 -3.176391 42 1 0 -3.652469 1.968828 2.353585 43 1 0 3.073151 -1.159049 3.221753 44 1 0 -3.096762 4.356198 -1.002746 45 1 0 5.086765 -0.774351 2.305875 46 1 0 3.134911 -0.294484 -1.475002 47 1 0 7.228189 -0.158874 1.290677 48 1 0 5.295581 0.321757 -2.510333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432933 0.000000 3 F 8.723514 4.673610 0.000000 4 O 4.519325 4.240046 6.279674 0.000000 5 N 4.941434 3.369149 6.040333 2.975084 0.000000 6 N 2.557700 5.336983 8.666386 3.075527 4.857604 7 N 5.852728 4.487894 6.284596 2.841384 1.350186 8 N 7.008696 4.510413 5.880660 4.799409 2.183596 9 N 9.328720 12.822899 15.685252 9.473459 11.219020 10 C 3.786999 2.866015 5.650457 1.406309 2.456063 11 C 2.829774 3.119679 6.344647 2.384818 3.809203 12 C 3.543705 2.883676 6.361842 2.398171 1.445084 13 C 4.970023 2.361600 4.124055 2.411386 2.822669 14 C 3.954055 4.142356 6.359054 2.806513 4.993273 15 C 1.743381 4.157387 7.805365 2.977356 4.290323 16 C 5.209870 1.352076 3.580491 3.719777 3.282441 17 C 6.196916 3.606302 3.604982 2.741889 3.625098 18 C 2.533555 6.251063 9.921154 4.310611 5.663552 19 C 6.520462 2.334137 2.339984 4.850330 4.315286 20 C 7.351252 4.101291 2.349969 4.127216 4.584235 21 C 5.785958 3.398240 5.780943 4.212596 1.338929 22 C 1.710414 5.995812 10.105426 5.029558 5.790887 23 C 7.461943 3.583662 1.340134 4.976934 4.847349 24 C 3.971548 7.625157 11.066248 5.109827 6.664104 25 C 6.972321 4.996177 6.158305 4.057211 2.083937 26 C 4.692823 8.701678 12.365067 6.454019 7.743835 27 C 4.962944 8.058710 10.998913 4.864475 6.831487 28 C 6.063827 9.974475 13.459350 7.381828 8.795523 29 C 6.277198 9.416877 12.210337 6.034887 8.000940 30 C 6.748620 10.300135 13.393083 7.205227 8.914247 31 C 8.171460 11.688401 14.645494 8.433917 10.168916 32 H 2.788690 2.392696 6.060125 3.295888 4.033141 33 H 3.237582 3.871867 7.397299 2.524450 2.072525 34 H 3.184441 2.297187 6.429739 3.339470 2.055320 35 H 4.386367 4.975547 6.911487 2.509603 5.180920 36 H 4.820883 3.962354 5.426335 3.091377 5.112008 37 H 3.909499 4.669162 7.042553 3.830683 5.900343 38 H 5.131681 4.527002 6.303626 0.971611 2.522103 39 H 6.390378 4.478906 4.486604 2.329228 3.892934 40 H 6.938426 2.573651 2.603177 5.817622 4.982956 41 H 8.298647 5.180656 2.588989 4.749553 5.408950 42 H 5.647995 2.989281 5.847964 4.863730 2.123838 43 H 2.442647 6.799212 11.062423 6.058827 6.586175 44 H 7.925645 5.989536 6.567522 4.655833 3.121517 45 H 4.421966 8.665091 12.603640 6.929660 7.923512 46 H 4.891788 7.449637 10.080253 3.974505 6.227943 47 H 6.760979 10.823718 14.448494 8.406159 9.670187 48 H 7.097713 9.898825 12.326327 6.215577 8.357290 6 7 8 9 10 6 N 0.000000 7 N 5.203008 0.000000 8 N 7.027381 2.251544 0.000000 9 N 7.589322 10.923249 13.010422 0.000000 10 C 3.205656 2.955453 4.401863 10.342512 0.000000 11 C 2.479642 4.452607 5.824762 10.009563 1.553514 12 C 3.577014 2.420271 3.594024 10.429497 1.543456 13 C 4.635804 3.281380 4.147161 11.758920 1.526415 14 C 2.980564 5.376989 6.881290 10.011438 2.539311 15 C 1.295157 4.924449 6.455863 8.845126 2.526066 16 C 5.504946 4.074020 4.244995 12.875654 2.557988 17 C 5.433930 3.599435 4.518282 12.112268 2.540509 18 C 1.375761 6.063837 7.815597 6.845053 4.389404 19 C 6.826529 4.960356 4.705195 14.158601 3.846192 20 C 6.768732 4.566540 4.954263 13.456279 3.829658 21 C 6.082153 2.197309 1.320991 12.480314 3.520683 22 C 2.309284 6.452224 7.902134 7.752541 4.739204 23 C 7.344990 5.141126 5.021514 14.396201 4.310326 24 C 2.448339 6.836752 8.749020 5.378773 5.505046 25 C 6.508574 1.320318 1.352083 12.073304 4.057661 26 C 3.734361 7.966343 9.785412 4.820125 6.773324 27 C 2.820197 6.744483 8.839527 4.820644 5.592378 28 C 4.865046 8.864902 10.772519 3.501868 7.877307 29 C 4.201632 7.780664 9.917895 3.501867 6.883885 30 C 5.055764 8.785297 10.837159 2.586275 7.929371 31 C 6.448268 9.938348 12.015781 1.159537 9.249038 32 H 3.318588 4.917140 5.905614 10.904796 2.132878 33 H 3.016334 2.715065 4.196174 9.461539 2.150479 34 H 3.976347 3.295344 3.911193 11.031329 2.194093 35 H 2.727274 5.317013 7.084314 9.206307 2.809467 36 H 4.013092 5.451830 6.765825 10.958668 2.750612 37 H 3.219400 6.383858 7.831108 10.051169 3.485399 38 H 3.789188 2.023027 4.123981 9.713646 1.926982 39 H 5.191370 3.548498 4.891851 11.393459 2.707934 40 H 7.568424 5.763523 5.186957 15.009686 4.704454 41 H 7.498489 5.174025 5.593574 13.844816 4.699370 42 H 6.385552 3.221622 2.148508 13.037775 3.915553 43 H 3.348621 7.281468 8.626235 7.722905 5.746984 44 H 7.238775 2.096552 2.144190 12.320923 4.891290 45 H 4.094741 8.305734 9.959061 5.620098 7.045567 46 H 2.438407 6.058913 8.211905 5.637256 4.835562 47 H 5.828331 9.780626 11.619548 3.483525 8.844179 48 H 4.828216 7.978635 10.180995 3.483620 7.226910 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516030 2.524443 0.000000 14 C 1.526019 3.890680 3.054490 0.000000 15 C 1.500127 2.875934 3.848034 2.482101 0.000000 16 C 3.166497 3.065071 1.390017 3.839911 4.483764 17 C 3.538057 3.649305 1.392199 3.572844 4.871195 18 C 3.659906 4.399537 5.860716 4.259023 2.213798 19 C 4.437052 4.368986 2.443172 4.851087 5.816028 20 C 4.712112 4.804169 2.431713 4.633003 6.126003 21 C 4.793161 2.523303 3.432004 5.994440 5.376392 22 C 3.901998 4.473130 6.136947 4.769594 2.429327 23 C 5.049810 5.066534 2.783928 5.156513 6.496898 24 C 4.919565 5.542520 6.993271 5.289494 3.573938 25 C 5.581903 3.463917 3.998494 6.491552 6.156843 26 C 6.147935 6.641501 8.275736 6.581018 4.716046 27 C 5.192991 5.851693 7.016100 5.293011 4.108645 28 C 7.334417 7.786278 9.377377 7.639414 5.959997 29 C 6.551301 7.122163 8.281915 6.557176 5.490355 30 C 7.511784 8.000716 9.384507 7.633018 6.287706 31 C 8.883469 9.330077 10.682224 8.930878 7.696157 32 H 1.090444 2.802552 2.631672 2.152811 2.108975 33 H 2.846859 1.088511 3.443914 4.168682 2.625029 34 H 2.715695 1.085498 2.893282 4.193789 3.014328 35 H 2.153030 4.160548 3.517793 1.086985 2.719778 36 H 2.163812 4.222209 2.679178 1.088689 3.432266 37 H 2.157666 4.687471 3.994588 1.088454 2.727245 38 H 3.217734 2.427648 2.677464 3.755681 3.736353 39 H 3.717579 3.897312 2.125057 3.559867 4.885358 40 H 5.154131 5.039847 3.415765 5.642142 6.465776 41 H 5.587207 5.717211 3.413990 5.323397 6.974517 42 H 4.944416 2.859159 3.757823 6.230414 5.516147 43 H 4.933501 5.329265 7.130304 5.814517 3.485268 44 H 6.436165 4.443559 4.780212 7.212104 7.011038 45 H 6.334649 6.774668 8.534174 6.909354 4.843473 46 H 4.538770 5.294564 6.183703 4.506877 3.701289 47 H 8.271935 8.666027 10.353191 8.622294 6.853583 48 H 7.011179 7.585731 8.538290 6.864775 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618415 6.743395 0.000000 19 C 1.380333 2.780297 7.972729 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410200 4.182570 6.835388 4.137870 4.804438 22 C 6.631292 7.218492 1.368562 7.985191 8.492134 23 C 2.357799 2.379833 8.595047 1.383288 1.382094 24 C 7.887261 7.714770 1.466507 9.230663 9.083094 25 C 4.525487 4.136486 7.346391 5.119522 4.767196 26 C 9.089880 9.062528 2.502921 10.450788 10.429981 27 C 8.090191 7.498807 2.474292 9.377733 8.863221 28 C 10.281847 10.051555 3.768555 11.632724 11.428964 29 C 9.405946 8.661336 3.750444 10.674924 10.012747 30 C 10.428274 9.876626 4.258809 11.739297 11.244497 31 C 11.771056 11.091125 5.685527 13.066031 12.446834 32 H 2.762391 3.830052 4.305484 3.980381 4.796180 33 H 4.117750 4.453520 3.629582 5.440120 5.704096 34 H 2.948158 4.200934 4.649661 4.234559 5.202917 35 H 4.558829 3.782815 4.044275 5.574258 4.941257 36 H 3.382810 2.935984 5.318169 4.157766 3.786402 37 H 4.561012 4.568261 4.300995 5.514457 5.516843 38 H 3.949657 2.843542 4.894630 4.995292 4.152085 39 H 3.343195 1.079627 6.517269 3.859880 2.142567 40 H 2.146529 3.859128 8.637462 1.078883 3.402859 41 H 3.828840 2.159428 8.837351 3.391428 1.079591 42 H 3.352340 4.695397 7.064556 4.016657 5.210443 43 H 7.543609 8.250129 2.210231 8.889172 9.512178 44 H 5.393103 4.649602 8.084451 5.858511 5.161951 45 H 9.206646 9.449141 2.733179 10.574456 10.794655 46 H 7.335918 6.550496 2.659926 8.574935 7.899382 47 H 11.206653 11.074414 4.641036 12.568235 12.452118 48 H 9.748088 8.748546 4.615037 10.958687 10.061774 21 22 23 24 25 21 C 0.000000 22 C 6.793674 0.000000 23 C 4.761527 8.800712 0.000000 24 C 7.894479 2.531961 9.737669 0.000000 25 C 2.087006 7.656726 5.202840 8.120717 0.000000 26 C 8.911745 3.018313 11.033239 1.399057 9.211031 27 C 8.137096 3.764817 9.690906 1.398694 8.027176 28 C 9.994339 4.398012 12.129389 2.417511 10.091045 29 C 9.307818 4.943789 10.916951 2.418221 9.018820 30 C 10.178113 5.202449 12.081177 2.792498 10.007148 31 C 11.433074 6.605730 13.345989 4.219235 11.120024 32 H 4.767450 4.221547 4.828846 5.677500 5.908416 33 H 3.238569 3.780546 6.088447 4.659867 3.879944 34 H 2.642439 4.405263 5.187710 5.935566 4.126641 35 H 6.315758 4.845787 5.702779 4.825113 6.493847 36 H 5.972684 5.788601 4.297506 6.343661 6.424700 37 H 6.863911 4.692888 5.909930 5.329667 7.510062 38 H 3.744502 5.590051 5.041202 5.597928 3.221774 39 H 4.668573 7.182812 3.363090 7.318384 4.214528 40 H 4.589348 8.502360 2.156370 9.958987 5.817362 41 H 5.635732 9.353862 2.136957 9.740498 5.275366 42 H 1.077117 6.821517 4.895536 8.236589 3.143421 43 H 7.509619 1.076279 9.768036 2.938032 8.440513 44 H 3.127857 8.504062 5.728028 8.730810 1.077052 45 H 9.002057 2.719901 11.277080 2.156547 9.519700 46 H 7.559066 4.026797 8.790266 2.139380 7.346970 47 H 10.826380 5.056086 13.115473 3.397032 10.980866 48 H 9.680213 5.882108 11.067744 3.398028 9.178465 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117860 8.060057 7.492226 8.367235 33 H 5.702396 5.011369 6.811467 6.242612 7.048854 34 H 6.925451 6.452528 8.162632 7.764500 8.537453 35 H 6.176664 4.575027 7.102061 5.756495 6.926061 36 H 7.653079 6.268403 8.693773 7.497680 8.629626 37 H 6.516329 5.460028 7.589810 6.700458 7.673668 38 H 6.892674 5.300983 7.758075 6.379135 7.537786 39 H 8.694734 6.924780 9.575937 7.995259 9.268754 40 H 11.122354 10.211556 12.352701 11.536051 12.546726 41 H 11.112854 9.387642 12.037060 10.457431 11.742817 42 H 9.188826 8.633448 10.350386 9.859314 10.659958 43 H 2.908904 4.307665 4.241890 5.305521 5.281800 44 H 9.823949 8.497692 10.602576 9.381538 10.402857 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763963 0.000000 33 H 8.366970 3.319217 0.000000 34 H 9.907327 2.561736 1.772711 0.000000 35 H 8.161513 3.051414 4.244647 4.686009 0.000000 36 H 9.898743 2.502802 4.719374 4.513343 1.770776 37 H 8.971040 2.478403 4.894427 4.821806 1.768307 38 H 8.710403 4.021774 2.544113 3.481985 3.453647 39 H 10.415108 4.277503 4.487891 4.651847 3.448405 40 H 13.899909 4.516049 6.118430 4.701685 6.457463 41 H 12.880659 5.765100 6.551789 6.204423 5.487502 42 H 11.960950 4.685871 3.630720 2.540686 6.707734 43 H 6.614787 5.154998 4.595947 5.165209 5.903917 44 H 11.428391 6.842706 4.767077 5.174614 7.102716 45 H 4.570366 6.834747 5.860287 6.894680 6.662697 46 H 4.584829 5.545402 4.571839 5.994251 3.685900 47 H 2.667563 8.937713 7.673548 8.976281 8.129357 48 H 2.667334 8.014715 6.761060 8.326226 5.952544 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934681 4.792288 0.000000 39 H 3.059910 4.607869 2.382200 0.000000 40 H 4.979671 6.182974 5.966927 4.938683 0.000000 41 H 4.435888 6.201006 4.706989 2.493517 4.286020 42 H 6.207213 6.988986 4.556910 5.337665 4.232773 43 H 6.830372 5.665982 6.565113 8.234293 9.340518 44 H 7.101963 8.264601 3.738750 4.570575 6.585052 45 H 7.988449 6.768075 7.382648 9.192950 11.158953 46 H 5.410734 4.805235 4.444050 5.922311 9.458644 47 H 9.688907 8.520388 8.766454 10.624763 13.251586 48 H 7.717764 7.077283 6.503420 7.978864 11.875541 41 42 43 44 45 41 H 0.000000 42 H 6.127937 0.000000 43 H 10.392736 7.468017 0.000000 44 H 5.469961 4.156116 9.291511 0.000000 45 H 11.550852 9.159777 2.245322 10.209781 0.000000 46 H 8.376775 8.114750 4.776065 7.790097 4.281943 47 H 13.082102 11.137576 4.689750 11.500012 2.448497 48 H 10.400462 10.316886 6.323670 9.432972 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5090467724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4692296209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3318 2780. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000522 -0.000002998 -0.000002105 2 9 0.000000381 -0.000003397 -0.000000833 3 9 0.000000142 -0.000000040 -0.000000516 4 8 -0.000000337 0.000001512 0.000000629 5 7 -0.000000555 -0.000001611 0.000002701 6 7 0.000000139 0.000000124 -0.000001276 7 7 -0.000000548 0.000000128 0.000004171 8 7 -0.000000644 -0.000001722 0.000005555 9 7 -0.000000440 0.000004869 0.000000386 10 6 0.000000028 -0.000000266 0.000000062 11 6 0.000000571 -0.000000672 -0.000001691 12 6 -0.000000154 -0.000001780 0.000001365 13 6 0.000000077 -0.000000149 -0.000000339 14 6 0.000000616 0.000000989 -0.000003155 15 6 0.000000525 -0.000001181 -0.000001797 16 6 0.000000283 -0.000001753 -0.000000370 17 6 -0.000000133 0.000001393 0.000000167 18 6 0.000000276 -0.000000483 -0.000001400 19 6 0.000000243 -0.000001771 -0.000000656 20 6 -0.000000077 0.000001474 0.000000059 21 6 -0.000000931 -0.000003272 0.000003509 22 6 0.000000620 -0.000002697 -0.000001613 23 6 0.000000094 -0.000000065 -0.000000590 24 6 0.000000216 0.000000551 -0.000000930 25 6 -0.000001394 -0.000001338 0.000004782 26 6 0.000000342 -0.000000149 -0.000001018 27 6 -0.000000017 0.000002400 -0.000000709 28 6 0.000000044 0.000000950 -0.000000662 29 6 -0.000000152 0.000003485 -0.000000185 30 6 -0.000000130 0.000002789 -0.000000303 31 6 -0.000000269 0.000003977 0.000000119 32 1 0.000000671 -0.000001847 -0.000002410 33 1 -0.000000254 -0.000001650 0.000001676 34 1 0.000000015 -0.000003208 0.000000757 35 1 0.000000422 0.000002197 -0.000002593 36 1 0.000000617 0.000001325 -0.000003203 37 1 0.000000925 0.000000732 -0.000004438 38 1 -0.000000515 0.000001397 0.000001897 39 1 -0.000000278 0.000002606 0.000000491 40 1 0.000000400 -0.000002985 -0.000001003 41 1 -0.000000227 0.000002739 0.000000257 42 1 -0.000000461 -0.000004234 0.000003110 43 1 0.000000649 -0.000003428 -0.000001655 44 1 -0.000001388 0.000000433 0.000006257 45 1 0.000000397 -0.000001587 -0.000001350 46 1 -0.000000083 0.000002888 -0.000000527 47 1 0.000000125 0.000000410 -0.000000722 48 1 -0.000000349 0.000004912 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000072 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= -2.32D-11 DEPred=-1.57D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00096 0.00242 0.00335 0.00386 0.00611 Eigenvalues --- 0.00819 0.01005 0.01331 0.01381 0.01604 Eigenvalues --- 0.01753 0.01855 0.01926 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02199 0.02225 0.02228 Eigenvalues --- 0.02232 0.02244 0.02256 0.02263 0.02285 Eigenvalues --- 0.02296 0.02315 0.02320 0.02333 0.02472 Eigenvalues --- 0.02509 0.02541 0.03254 0.03464 0.04008 Eigenvalues --- 0.04931 0.05115 0.05173 0.05453 0.05592 Eigenvalues --- 0.05674 0.05750 0.05994 0.06280 0.06542 Eigenvalues --- 0.07652 0.08228 0.08528 0.09326 0.12713 Eigenvalues --- 0.15051 0.15418 0.15595 0.15975 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16026 0.16057 0.16066 0.16543 0.17125 Eigenvalues --- 0.17952 0.19466 0.20105 0.21938 0.22139 Eigenvalues --- 0.22796 0.22850 0.23123 0.23972 0.24031 Eigenvalues --- 0.24362 0.24540 0.24740 0.24984 0.25065 Eigenvalues --- 0.25170 0.25726 0.25921 0.26509 0.27607 Eigenvalues --- 0.28399 0.29364 0.29534 0.30196 0.31685 Eigenvalues --- 0.32624 0.33515 0.34364 0.34855 0.34971 Eigenvalues --- 0.34993 0.35024 0.35208 0.35439 0.35901 Eigenvalues --- 0.35933 0.35939 0.35969 0.36019 0.36067 Eigenvalues --- 0.36155 0.36304 0.36431 0.36578 0.36612 Eigenvalues --- 0.37552 0.41521 0.42161 0.42912 0.43168 Eigenvalues --- 0.43591 0.45024 0.45592 0.46317 0.46847 Eigenvalues --- 0.47118 0.47380 0.48080 0.48181 0.48354 Eigenvalues --- 0.48540 0.49555 0.50133 0.50888 0.52321 Eigenvalues --- 0.53402 0.53691 0.55800 0.57350 0.61481 Eigenvalues --- 0.65497 0.66482 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.57943977D-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= 9.58795254D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003890 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 3.29451 -0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61403 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07529 0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A55 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 -0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10855 -0.00000 0.00000 0.00000 0.00000 2.10855 A70 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10893 -0.00000 0.00000 0.00000 0.00000 2.10893 A73 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A74 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A79 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A82 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A83 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00564 D2 -3.13038 -0.00000 0.00000 -0.00000 -0.00000 -3.13038 D3 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13773 0.00000 0.00000 0.00000 0.00000 3.13774 D5 -2.88859 0.00000 0.00000 0.00001 0.00001 -2.88859 D6 -0.81164 0.00000 0.00000 0.00001 0.00001 -0.81164 D7 1.31091 -0.00000 0.00000 0.00000 0.00000 1.31091 D8 3.02667 -0.00000 0.00000 -0.00001 -0.00001 3.02666 D9 0.01454 -0.00000 0.00000 -0.00000 -0.00000 0.01454 D10 -1.01170 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 -0.00000 -0.00000 -3.13948 D102 0.00772 -0.00000 0.00000 -0.00000 -0.00000 0.00771 D103 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D104 -3.13360 0.00000 0.00000 -0.00000 -0.00000 -3.13360 D105 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13433 D112 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 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 0.000039 0.000004 NO Predicted change in Energy=-1.822187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746125 -1.565439 2.600275 2 9 0 -3.557373 -0.953325 1.730688 3 9 0 -6.923466 -0.956983 -1.511539 4 8 0 -0.782679 0.321580 -1.211026 5 7 0 -2.189127 1.986010 0.814482 6 7 0 1.564809 -1.041869 0.234380 7 7 0 -1.981134 2.728949 -0.293572 8 7 0 -3.804605 3.455125 0.809640 9 7 0 8.665373 0.763603 -1.745539 10 6 0 -1.503739 -0.182143 -0.113738 11 6 0 -0.863225 -1.543664 0.272799 12 6 0 -1.379969 0.813900 1.058794 13 6 0 -2.968527 -0.394369 -0.486965 14 6 0 -0.774295 -2.471377 -0.935577 15 6 0 0.493063 -1.361745 0.887427 16 6 0 -3.929556 -0.772199 0.443527 17 6 0 -3.407219 -0.214685 -1.795965 18 6 0 2.657880 -0.933072 1.062678 19 6 0 -5.260598 -0.967924 0.134753 20 6 0 -4.734060 -0.400650 -2.159112 21 6 0 -3.284887 2.422188 1.448350 22 6 0 2.398486 -1.180458 2.383465 23 6 0 -5.637340 -0.774458 -1.182108 24 6 0 3.955109 -0.572921 0.481190 25 6 0 -2.974969 3.596993 -0.248522 26 6 0 5.120976 -0.531356 1.253451 27 6 0 4.035313 -0.262235 -0.880201 28 6 0 6.332761 -0.187276 0.687121 29 6 0 5.242428 0.082476 -1.458156 30 6 0 6.399868 0.122165 -0.675555 31 6 0 7.649659 0.476207 -1.265689 32 1 0 -1.516932 -1.985104 1.025704 33 1 0 -0.337448 1.115229 1.143701 34 1 0 -1.704101 0.377406 1.998324 35 1 0 -0.100699 -2.048325 -1.676408 36 1 0 -1.755734 -2.607412 -1.386704 37 1 0 -0.394016 -3.445175 -0.632529 38 1 0 -1.025545 1.257995 -1.301423 39 1 0 -2.679309 0.072201 -2.539898 40 1 0 -5.971862 -1.256621 0.892873 41 1 0 -5.067168 -0.260385 -3.176404 42 1 0 -3.652535 1.968786 2.353581 43 1 0 3.073159 -1.159001 3.221757 44 1 0 -3.096798 4.356199 -1.002713 45 1 0 5.086769 -0.774285 2.305881 46 1 0 3.134931 -0.294549 -1.475022 47 1 0 7.228197 -0.158845 1.290671 48 1 0 5.295606 0.321654 -2.510364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432940 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519303 4.240046 6.279673 0.000000 5 N 4.941412 3.369157 6.040326 2.975081 0.000000 6 N 2.557700 5.336996 8.666386 3.075531 4.857633 7 N 5.852697 4.487906 6.284599 2.841380 1.350186 8 N 7.008679 4.510420 5.880635 4.799399 2.183596 9 N 9.328720 12.822929 15.685250 9.473477 11.219097 10 C 3.786986 2.866015 5.650457 1.406309 2.456061 11 C 2.829775 3.119675 6.344649 2.384818 3.809204 12 C 3.543683 2.883681 6.361839 2.398170 1.445084 13 C 4.970019 2.361600 4.124055 2.411385 2.822664 14 C 3.954067 4.142339 6.359043 2.806519 4.993271 15 C 1.743381 4.157394 7.805368 2.977349 4.290329 16 C 5.209874 1.352077 3.580492 3.719777 3.282441 17 C 6.196913 3.606303 3.604981 2.741887 3.625085 18 C 2.533555 6.251081 9.921156 4.310606 5.663578 19 C 6.520471 2.334138 2.339984 4.850330 4.315286 20 C 7.351253 4.101291 2.349969 4.127214 4.584222 21 C 5.785945 3.398243 5.780916 4.212587 1.338929 22 C 1.710414 5.995829 10.105434 5.029542 5.790891 23 C 7.461949 3.583662 1.340135 4.976933 4.847342 24 C 3.971548 7.625178 11.066249 5.109830 6.664147 25 C 6.972294 4.996185 6.158290 4.057201 2.083937 26 C 4.692823 8.701698 12.365068 6.454013 7.743864 27 C 4.962944 8.058736 10.998913 4.864497 6.831560 28 C 6.063827 9.974498 13.459350 7.381828 8.795565 29 C 6.277199 9.416905 12.210335 6.034911 8.001021 30 C 6.748621 10.300162 13.393082 7.205240 8.914312 31 C 8.171461 11.688430 14.645492 8.433933 10.168988 32 H 2.788695 2.392691 6.060135 3.295889 4.033139 33 H 3.237548 3.871871 7.397296 2.524450 2.072525 34 H 3.184430 2.297192 6.429736 3.339470 2.055320 35 H 4.386377 4.975533 6.911465 2.509607 5.180919 36 H 4.820893 3.962328 5.426320 3.091390 5.112003 37 H 3.909520 4.669147 7.042547 3.830687 5.900342 38 H 5.131651 4.527006 6.303629 0.971611 2.522099 39 H 6.390371 4.478907 4.486603 2.329226 3.892918 40 H 6.938438 2.573651 2.603177 5.817622 4.982959 41 H 8.298648 5.180656 2.588989 4.749551 5.408935 42 H 5.647992 2.989279 5.847928 4.863722 2.123838 43 H 2.442646 6.799231 11.062432 6.058809 6.586176 44 H 7.925615 5.989546 6.567510 4.655824 3.121516 45 H 4.421966 8.665108 12.603642 6.929644 7.923519 46 H 4.891789 7.449664 10.080253 3.974541 6.228031 47 H 6.760979 10.823740 14.448494 8.406155 9.670220 48 H 7.097713 9.898855 12.326324 6.215612 8.357387 6 7 8 9 10 6 N 0.000000 7 N 5.203029 0.000000 8 N 7.027409 2.251545 0.000000 9 N 7.589323 10.923319 13.010517 0.000000 10 C 3.205667 2.955453 4.401855 10.342536 0.000000 11 C 2.479642 4.452608 5.824758 10.009563 1.553515 12 C 3.577045 2.420270 3.594024 10.429559 1.543455 13 C 4.635809 3.281381 4.147146 11.758934 1.526415 14 C 2.980553 5.376990 6.881278 10.011416 2.539311 15 C 1.295157 4.924448 6.455868 8.845127 2.526066 16 C 5.504953 4.074028 4.244988 12.875673 2.557988 17 C 5.433930 3.599429 4.518252 12.112270 2.540509 18 C 1.375761 6.063849 7.815626 6.845054 4.389410 19 C 6.826534 4.960364 4.705183 14.158614 3.846192 20 C 6.768731 4.566534 4.954229 13.456275 3.829657 21 C 6.082185 2.197309 1.320990 12.480407 3.520675 22 C 2.309284 6.452214 7.902145 7.752542 4.739200 23 C 7.344990 5.141128 5.021489 14.396203 4.310325 24 C 2.448339 6.836782 8.749068 5.378773 5.505059 25 C 6.508595 1.320317 1.352083 12.073388 4.057654 26 C 3.734362 7.966356 9.785448 4.820125 6.773330 27 C 2.820197 6.744550 8.839606 4.820644 5.592403 28 C 4.865046 8.864930 10.772571 3.501868 7.877318 29 C 4.201632 7.780740 9.917987 3.501867 6.883912 30 C 5.055765 8.785353 10.837236 2.586275 7.929391 31 C 6.448268 9.938412 12.015869 1.159537 9.249060 32 H 3.318586 4.917140 5.905609 10.904793 2.132879 33 H 3.016374 2.715060 4.196175 9.461613 2.150479 34 H 3.976381 3.295344 3.911195 11.031393 2.194093 35 H 2.727266 5.317012 7.084300 9.206288 2.809465 36 H 4.013084 5.451834 6.765808 10.958648 2.750613 37 H 3.219379 6.383858 7.831099 10.051126 3.485399 38 H 3.789195 2.023022 4.123971 9.713679 1.926983 39 H 5.191368 3.548484 4.891817 11.393456 2.707934 40 H 7.568430 5.763534 5.186953 15.009702 4.704454 41 H 7.498485 5.174016 5.593534 13.844804 4.699369 42 H 6.385588 3.221622 2.148508 13.037872 3.915544 43 H 3.348621 7.281454 8.626245 7.722907 5.746979 44 H 7.238792 2.096552 2.144189 12.321006 4.891284 45 H 4.094743 8.305724 9.959075 5.620098 7.045565 46 H 2.438406 6.059001 8.211997 5.637256 4.835596 47 H 5.828332 9.780642 11.619591 3.483525 8.844186 48 H 4.828215 7.978733 10.181105 3.483620 7.226944 11 12 13 14 15 11 C 0.000000 12 C 2.538291 0.000000 13 C 2.516031 2.524441 0.000000 14 C 1.526018 3.890681 3.054483 0.000000 15 C 1.500127 2.875942 3.848035 2.482101 0.000000 16 C 3.166495 3.065072 1.390017 3.839897 4.483768 17 C 3.538061 3.649299 1.392199 3.572844 4.871195 18 C 3.659906 4.399562 5.860720 4.259017 2.213799 19 C 4.437051 4.368985 2.443172 4.851072 5.816032 20 C 4.712116 4.804163 2.431712 4.633000 6.126004 21 C 4.793157 2.523304 3.431986 5.994428 5.376402 22 C 3.901999 4.473135 6.136948 4.769597 2.429327 23 C 5.049812 5.066531 2.783928 5.156502 6.496901 24 C 4.919565 5.542559 6.993278 5.289483 3.573939 25 C 5.581898 3.463915 3.998483 6.491542 6.156842 26 C 6.147936 6.641527 8.275740 6.581014 4.716047 27 C 5.192990 5.851756 7.016115 5.292986 4.108646 28 C 7.334417 7.786315 9.377384 7.639405 5.959998 29 C 6.551301 7.122230 8.281930 6.557149 5.490355 30 C 7.511784 8.000770 9.384519 7.633000 6.287706 31 C 8.883469 9.330136 10.682237 8.930858 7.696158 32 H 1.090444 2.802549 2.631679 2.152811 2.108976 33 H 2.846862 1.088511 3.443912 4.168689 2.625037 34 H 2.715698 1.085498 2.893280 4.193790 3.014343 35 H 2.153030 4.160552 3.517781 1.086985 2.719779 36 H 2.163812 4.222208 2.679171 1.088689 3.432266 37 H 2.157666 4.687472 3.994585 1.088454 2.727244 38 H 3.217735 2.427646 2.677467 3.755687 3.736345 39 H 3.717586 3.897305 2.125058 3.559875 4.885356 40 H 5.154129 5.039848 3.415765 5.642124 6.465781 41 H 5.587212 5.717205 3.413990 5.323397 6.974517 42 H 4.944412 2.859160 3.757802 6.230399 5.516161 43 H 4.933502 5.329267 7.130305 5.814521 3.485268 44 H 6.436161 4.443557 4.780204 7.212096 7.011035 45 H 6.334650 6.774677 8.534173 6.909358 4.843475 46 H 4.538769 5.294639 6.183722 4.506842 3.701289 47 H 8.271935 8.666056 10.353195 8.622289 6.853584 48 H 7.011178 7.585809 8.538309 6.864741 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618425 6.743393 0.000000 19 C 1.380334 2.780297 7.972738 0.000000 20 C 2.749364 1.388152 8.081100 2.420921 0.000000 21 C 3.410188 4.182541 6.835422 4.137853 4.804405 22 C 6.631302 7.218488 1.368563 7.985202 8.492133 23 C 2.357799 2.379833 8.595050 1.383288 1.382094 24 C 7.887274 7.714768 1.466507 9.230672 9.083091 25 C 4.525485 4.136461 7.346408 5.119518 4.767170 26 C 9.089891 9.062524 2.502921 10.450797 10.429977 27 C 8.090208 7.498812 2.474293 9.377745 8.863221 28 C 10.281860 10.051552 3.768555 11.632734 11.428959 29 C 9.405964 8.661341 3.750444 10.674936 10.012745 30 C 10.428291 9.876627 4.258809 11.739309 11.244494 31 C 11.771074 11.091127 5.685527 13.066044 12.446831 32 H 2.762395 3.830063 4.305484 3.980387 4.796192 33 H 4.117751 4.453516 3.629613 5.440120 5.704092 34 H 2.948158 4.200930 4.649695 4.234558 5.202913 35 H 4.558812 3.782804 4.044272 5.574238 4.941242 36 H 3.382788 2.935990 5.318165 4.157743 3.786402 37 H 4.561002 4.568265 4.300983 5.514446 5.516844 38 H 3.949661 2.843542 4.894627 4.995297 4.152086 39 H 3.343195 1.079627 6.517262 3.859880 2.142566 40 H 2.146529 3.859128 8.637474 1.078883 3.402859 41 H 3.828839 2.159428 8.837346 3.391428 1.079591 42 H 3.352320 4.695366 7.064598 4.016632 5.210406 43 H 7.543620 8.250125 2.210232 8.889185 9.512177 44 H 5.393104 4.649580 8.084463 5.858511 5.161928 45 H 9.206655 9.449134 2.733179 10.574464 10.794649 46 H 7.335937 6.550505 2.659926 8.574947 7.899384 47 H 11.206665 11.074409 4.641036 12.568244 12.452112 48 H 9.748108 8.748554 4.615037 10.958700 10.061775 21 22 23 24 25 21 C 0.000000 22 C 6.793691 0.000000 23 C 4.761501 8.800718 0.000000 24 C 7.894532 2.531961 9.737672 0.000000 25 C 2.087006 7.656723 5.202825 8.120754 0.000000 26 C 8.911787 3.018313 11.033241 1.399057 9.211054 27 C 8.137175 3.764818 9.690910 1.398694 8.027248 28 C 9.994395 4.398013 12.129391 2.417511 10.091083 29 C 9.307907 4.943790 10.916954 2.418222 9.018905 30 C 10.178191 5.202450 12.081180 2.792499 10.007215 31 C 11.433161 6.605731 13.345991 4.219236 11.120101 32 H 4.767444 4.221549 4.828856 5.677499 5.908412 33 H 3.238573 3.780546 6.088444 4.659916 3.879943 34 H 2.642441 4.405280 5.187707 5.935611 4.126641 35 H 6.315747 4.845791 5.702759 4.825104 6.493835 36 H 5.972665 5.788603 4.297492 6.343652 6.424689 37 H 6.863902 4.692892 5.909925 5.329644 7.510054 38 H 3.744493 5.590031 5.041205 5.597936 3.221764 39 H 4.668543 7.182803 3.363090 7.318378 4.214496 40 H 4.589338 8.502375 2.156370 9.959000 5.817363 41 H 5.635696 9.353859 2.136957 9.740491 5.275334 42 H 1.077117 6.821546 4.895501 8.236649 3.143421 43 H 7.509637 1.076279 9.768044 2.938033 8.440507 44 H 3.127857 8.504053 5.728017 8.730841 1.077052 45 H 9.002079 2.719900 11.277081 2.156548 9.519699 46 H 7.559156 4.026798 8.790270 2.139380 7.347059 47 H 10.826428 5.056086 13.115474 3.397032 10.980894 48 H 9.680317 5.882109 11.067747 3.398028 9.178572 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799050 6.117858 8.060057 7.492223 8.367234 33 H 5.702427 5.011450 6.811510 6.242696 7.048922 34 H 6.925486 6.452590 8.162676 7.764567 8.537511 35 H 6.176662 4.575003 7.102055 5.756470 6.926045 36 H 7.653076 6.268383 8.693766 7.497658 8.629610 37 H 6.516318 5.459982 7.589790 6.700409 7.673632 38 H 6.892669 5.301020 7.758079 6.379177 7.537811 39 H 8.694724 6.924781 9.575927 7.995260 9.268750 40 H 11.122368 10.211569 12.352715 11.536065 12.546741 41 H 11.112845 9.387636 12.037049 10.457423 11.742807 42 H 9.188879 8.633529 10.350451 9.859405 10.660042 43 H 2.908904 4.307667 4.241891 5.305523 5.281801 44 H 9.823965 8.497762 10.602608 9.381622 10.402920 45 H 1.080645 3.393946 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399641 2.152008 48 H 3.863214 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367042 3.319212 0.000000 34 H 9.907390 2.561733 1.772711 0.000000 35 H 8.161495 3.051414 4.244660 4.686013 0.000000 36 H 9.898726 2.502800 4.719379 4.513338 1.770776 37 H 8.971000 2.478404 4.894433 4.821808 1.768307 38 H 8.710433 4.021775 2.544109 3.481983 3.453651 39 H 10.415105 4.277516 4.487886 4.651842 3.448401 40 H 13.899925 4.516052 6.118431 4.701685 6.457442 41 H 12.880648 5.765114 6.551783 6.204418 5.487489 42 H 11.961041 4.685862 3.630726 2.540688 6.707722 43 H 6.614789 5.155000 4.595941 5.165225 5.903922 44 H 11.428466 6.842703 4.767074 5.174614 7.102704 45 H 4.570366 6.834750 5.860295 6.894700 6.662704 46 H 4.584829 5.545398 4.571936 5.994321 3.685863 47 H 2.667563 8.937714 7.673582 8.976318 8.129355 48 H 2.667334 8.014711 6.761157 8.326300 5.952511 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934694 4.792291 0.000000 39 H 3.059930 4.607879 2.382196 0.000000 40 H 4.979643 6.182959 5.966932 4.938683 0.000000 41 H 4.435894 6.201011 4.706989 2.493517 4.286020 42 H 6.207188 6.988975 4.556902 5.337635 4.232752 43 H 6.830375 5.665987 6.565090 8.234283 9.340536 44 H 7.101956 8.264594 3.738741 4.570544 6.585058 45 H 7.988453 6.768080 7.382628 9.192936 11.158967 46 H 5.410706 4.805175 4.444108 5.922318 9.458657 47 H 9.688903 8.520375 8.766451 10.624750 13.251600 48 H 7.717735 7.077221 6.503478 7.978870 11.875555 41 42 43 44 45 41 H 0.000000 42 H 6.127897 0.000000 43 H 10.392733 7.468048 0.000000 44 H 5.469930 4.156116 9.291499 0.000000 45 H 11.550843 9.159812 2.245320 10.209771 0.000000 46 H 8.376772 8.114838 4.776068 7.790185 4.281943 47 H 13.082090 11.137636 4.689750 11.500033 2.448496 48 H 10.400455 10.316988 6.323672 9.433081 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900283 0.0620530 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5085806377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4687634626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3573 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2599 2148. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 4 cycles NFock= 4 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 0.000000601 -0.000003510 -0.000002168 2 9 0.000000331 -0.000003328 -0.000000965 3 9 0.000000151 -0.000000039 -0.000000496 4 8 -0.000000046 0.000001221 0.000000592 5 7 -0.000000351 -0.000001875 0.000003059 6 7 0.000000480 0.000000180 -0.000001450 7 7 -0.000001251 -0.000000522 0.000003844 8 7 -0.000001232 -0.000002544 0.000004522 9 7 -0.000000395 0.000004949 0.000000382 10 6 0.000000157 -0.000000391 -0.000000105 11 6 0.000000331 -0.000000392 -0.000001800 12 6 -0.000000217 -0.000001619 0.000001453 13 6 -0.000000128 -0.000000297 -0.000000191 14 6 0.000000647 0.000000855 -0.000003176 15 6 0.000000446 -0.000000892 -0.000001556 16 6 0.000000099 -0.000001910 -0.000000376 17 6 -0.000000071 0.000001374 0.000000188 18 6 0.000000129 -0.000000838 -0.000001384 19 6 0.000000525 -0.000001692 -0.000000566 20 6 -0.000000188 0.000001435 0.000000024 21 6 -0.000000223 -0.000002798 0.000003954 22 6 0.000000623 -0.000002288 -0.000001566 23 6 0.000000017 -0.000000060 -0.000000610 24 6 0.000000335 0.000000505 -0.000000925 25 6 -0.000000988 0.000000211 0.000005609 26 6 0.000000251 -0.000000179 -0.000001014 27 6 -0.000000028 0.000002420 -0.000000780 28 6 0.000000020 0.000000887 -0.000000504 29 6 -0.000000279 0.000003487 -0.000000172 30 6 -0.000000100 0.000002851 -0.000000362 31 6 -0.000000316 0.000003878 0.000000109 32 1 0.000000645 -0.000001814 -0.000002394 33 1 -0.000000279 -0.000001615 0.000001721 34 1 0.000000021 -0.000003254 0.000000722 35 1 0.000000449 0.000002235 -0.000002621 36 1 0.000000649 0.000001348 -0.000003167 37 1 0.000000927 0.000000749 -0.000004447 38 1 -0.000000592 0.000001402 0.000001936 39 1 -0.000000265 0.000002584 0.000000492 40 1 0.000000393 -0.000002964 -0.000001029 41 1 -0.000000255 0.000002734 0.000000205 42 1 -0.000000404 -0.000004212 0.000003078 43 1 0.000000612 -0.000003352 -0.000001730 44 1 -0.000001394 0.000000392 0.000006176 45 1 0.000000393 -0.000001576 -0.000001365 46 1 -0.000000041 0.000002908 -0.000000501 47 1 0.000000162 0.000000409 -0.000000710 48 1 -0.000000352 0.000004948 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000081 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-11 DEPred=-1.82D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00102 0.00257 0.00358 0.00367 0.00619 Eigenvalues --- 0.00817 0.01007 0.01331 0.01386 0.01604 Eigenvalues --- 0.01744 0.01857 0.01931 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02199 0.02225 0.02230 Eigenvalues --- 0.02231 0.02243 0.02256 0.02264 0.02285 Eigenvalues --- 0.02297 0.02315 0.02320 0.02333 0.02474 Eigenvalues --- 0.02512 0.02542 0.03258 0.03535 0.04003 Eigenvalues --- 0.04947 0.05101 0.05167 0.05463 0.05592 Eigenvalues --- 0.05672 0.05747 0.05996 0.06288 0.06558 Eigenvalues --- 0.07655 0.08193 0.08534 0.09286 0.12708 Eigenvalues --- 0.14938 0.15378 0.15586 0.15975 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16025 0.16049 0.16065 0.16564 0.17132 Eigenvalues --- 0.17886 0.19453 0.20062 0.21925 0.22139 Eigenvalues --- 0.22653 0.22849 0.23096 0.23928 0.24001 Eigenvalues --- 0.24358 0.24540 0.24734 0.24988 0.25068 Eigenvalues --- 0.25180 0.25742 0.25933 0.26540 0.27515 Eigenvalues --- 0.28424 0.29462 0.29506 0.30191 0.31605 Eigenvalues --- 0.32728 0.33487 0.34362 0.34928 0.34973 Eigenvalues --- 0.35002 0.35031 0.35203 0.35467 0.35897 Eigenvalues --- 0.35933 0.35938 0.35971 0.36018 0.36067 Eigenvalues --- 0.36156 0.36290 0.36429 0.36567 0.36593 Eigenvalues --- 0.37531 0.41487 0.42159 0.42915 0.43025 Eigenvalues --- 0.43591 0.44997 0.45614 0.46317 0.46881 Eigenvalues --- 0.47116 0.47405 0.48077 0.48186 0.48366 Eigenvalues --- 0.48533 0.49507 0.50150 0.50903 0.52326 Eigenvalues --- 0.53420 0.53737 0.55858 0.57357 0.61350 Eigenvalues --- 0.65514 0.66809 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.01993354D-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= 1.01551516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006342 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61403 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 -0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.957182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565493 2.600275 2 9 0 -3.557366 -0.953279 1.730704 3 9 0 -6.923479 -0.956972 -1.511502 4 8 0 -0.782677 0.321536 -1.211053 5 7 0 -2.189089 1.986015 0.814443 6 7 0 1.564798 -1.041879 0.234387 7 7 0 -1.981102 2.728933 -0.293626 8 7 0 -3.804545 3.455154 0.809600 9 7 0 8.665337 0.763705 -1.745513 10 6 0 -1.503734 -0.182161 -0.113752 11 6 0 -0.863234 -1.543683 0.272804 12 6 0 -1.379943 0.813899 1.058765 13 6 0 -2.968528 -0.394379 -0.486964 14 6 0 -0.774309 -2.471413 -0.935559 15 6 0 0.493055 -1.361768 0.887433 16 6 0 -3.929556 -0.772177 0.443542 17 6 0 -3.407226 -0.214722 -1.795966 18 6 0 2.657871 -0.933093 1.062684 19 6 0 -5.260602 -0.967893 0.134780 20 6 0 -4.734071 -0.400681 -2.159101 21 6 0 -3.284833 2.422221 1.448321 22 6 0 2.398482 -1.180501 2.383468 23 6 0 -5.637349 -0.774454 -1.182083 24 6 0 3.955096 -0.572922 0.481199 25 6 0 -2.974921 3.596996 -0.248574 26 6 0 5.120979 -0.531441 1.253441 27 6 0 4.035278 -0.262130 -0.880169 28 6 0 6.332759 -0.187336 0.687115 29 6 0 5.242387 0.082608 -1.458119 30 6 0 6.399844 0.122215 -0.675537 31 6 0 7.649629 0.476284 -1.265667 32 1 0 -1.516946 -1.985107 1.025715 33 1 0 -0.337418 1.115215 1.143658 34 1 0 -1.704073 0.377422 1.998303 35 1 0 -0.100707 -2.048377 -1.676394 36 1 0 -1.755749 -2.607443 -1.386688 37 1 0 -0.394042 -3.445211 -0.632497 38 1 0 -1.025537 1.257951 -1.301466 39 1 0 -2.679316 0.072138 -2.539910 40 1 0 -5.971864 -1.256564 0.892912 41 1 0 -5.067183 -0.260436 -3.176394 42 1 0 -3.652475 1.968838 2.353564 43 1 0 3.073156 -1.159050 3.221759 44 1 0 -3.096749 4.356191 -1.002776 45 1 0 5.086788 -0.774461 2.305850 46 1 0 3.134883 -0.294381 -1.474973 47 1 0 7.228208 -0.158971 1.290649 48 1 0 5.295549 0.321871 -2.510309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432942 0.000000 3 F 8.723519 4.673610 0.000000 4 O 4.519328 4.240046 6.279673 0.000000 5 N 4.941444 3.369149 6.040334 2.975083 0.000000 6 N 2.557700 5.336983 8.666383 3.075522 4.857600 7 N 5.852735 4.487896 6.284601 2.841383 1.350186 8 N 7.008708 4.510411 5.880656 4.799405 2.183596 9 N 9.328719 12.822894 15.685238 9.473444 11.219001 10 C 3.787004 2.866015 5.650457 1.406309 2.456063 11 C 2.829774 3.119679 6.344647 2.384819 3.809203 12 C 3.543714 2.883676 6.361843 2.398171 1.445084 13 C 4.970028 2.361600 4.124055 2.411386 2.822669 14 C 3.954052 4.142354 6.359051 2.806515 4.993272 15 C 1.743381 4.157389 7.805365 2.977356 4.290324 16 C 5.209877 1.352076 3.580492 3.719777 3.282440 17 C 6.196920 3.606302 3.604982 2.741888 3.625098 18 C 2.533554 6.251067 9.921153 4.310609 5.663554 19 C 6.520469 2.334138 2.339984 4.850330 4.315287 20 C 7.351256 4.101291 2.349969 4.127215 4.584235 21 C 5.785971 3.398237 5.780937 4.212592 1.338929 22 C 1.710414 5.995820 10.105430 5.029560 5.790896 23 C 7.461948 3.583662 1.340135 4.976934 4.847349 24 C 3.971548 7.625158 11.066244 5.109821 6.664100 25 C 6.972330 4.996177 6.158305 4.057208 2.083937 26 C 4.692824 8.701689 12.365070 6.454026 7.743862 27 C 4.962942 8.058697 10.998897 4.864447 6.831443 28 C 6.063828 9.974483 13.459350 7.381830 8.795542 29 C 6.277197 9.416863 12.210319 6.034859 8.000896 30 C 6.748620 10.300132 13.393073 7.205214 8.914233 31 C 8.171460 11.688397 14.645481 8.433902 10.168899 32 H 2.788690 2.392696 6.060126 3.295888 4.033140 33 H 3.237590 3.871867 7.397299 2.524450 2.072525 34 H 3.184453 2.297187 6.429739 3.339471 2.055320 35 H 4.386364 4.975545 6.911481 2.509604 5.180919 36 H 4.820881 3.962350 5.426331 3.091380 5.112007 37 H 3.909492 4.669161 7.042552 3.830684 5.900343 38 H 5.131685 4.527002 6.303627 0.971611 2.522102 39 H 6.390381 4.478906 4.486604 2.329227 3.892933 40 H 6.938434 2.573651 2.603177 5.817622 4.982957 41 H 8.298651 5.180656 2.588989 4.749552 5.408950 42 H 5.648010 2.989275 5.847954 4.863727 2.123838 43 H 2.442647 6.799222 11.062428 6.058829 6.586185 44 H 7.925653 5.989537 6.567523 4.655830 3.121517 45 H 4.421967 8.665112 12.603650 6.929678 7.923567 46 H 4.891784 7.449612 10.080229 3.974454 6.227866 47 H 6.760981 10.823732 14.448498 8.406169 9.670223 48 H 7.097711 9.898803 12.326301 6.215537 8.357222 6 7 8 9 10 6 N 0.000000 7 N 5.203002 0.000000 8 N 7.027377 2.251544 0.000000 9 N 7.589321 10.923221 13.010399 0.000000 10 C 3.205653 2.955454 4.401860 10.342501 0.000000 11 C 2.479642 4.452608 5.824760 10.009561 1.553514 12 C 3.577011 2.420271 3.594024 10.429485 1.543456 13 C 4.635801 3.281382 4.147157 11.758908 1.526415 14 C 2.980565 5.376990 6.881286 10.011441 2.539311 15 C 1.295157 4.924448 6.455863 8.845125 2.526066 16 C 5.504945 4.074023 4.244992 12.875645 2.557988 17 C 5.433926 3.599439 4.518277 12.112252 2.540509 18 C 1.375761 6.063834 7.815599 6.845053 4.389403 19 C 6.826528 4.960360 4.705191 14.158591 3.846192 20 C 6.768728 4.566543 4.954257 13.456262 3.829658 21 C 6.082150 2.197309 1.320991 12.480297 3.520680 22 C 2.309284 6.452230 7.902146 7.752541 4.739207 23 C 7.344987 5.141130 5.021509 14.396188 4.310326 24 C 2.448338 6.836743 8.749016 5.378772 5.505043 25 C 6.508568 1.320317 1.352083 12.073275 4.057659 26 C 3.734359 7.966367 9.785444 4.820125 6.773333 27 C 2.820197 6.744429 8.839477 4.820644 5.592356 28 C 4.865044 8.864917 10.772542 3.501868 7.877312 29 C 4.201632 7.780609 9.917843 3.501867 6.883864 30 C 5.055763 8.785276 10.837143 2.586275 7.929363 31 C 6.448266 9.938323 12.015760 1.159537 9.249028 32 H 3.318588 4.917141 5.905612 10.904795 2.132878 33 H 3.016331 2.715063 4.196174 9.461526 2.150479 34 H 3.976347 3.295344 3.911194 11.031321 2.194093 35 H 2.727275 5.317013 7.084309 9.206308 2.809466 36 H 4.013093 5.451833 6.765821 10.958669 2.750613 37 H 3.219402 6.383858 7.831105 10.051175 3.485399 38 H 3.789182 2.023026 4.123977 9.713625 1.926982 39 H 5.191365 3.548500 4.891846 11.393441 2.707934 40 H 7.568423 5.763526 5.186954 15.009678 4.704454 41 H 7.498484 5.174029 5.593569 13.844797 4.699369 42 H 6.385551 3.221622 2.148508 13.037763 3.915550 43 H 3.348621 7.281475 8.626249 7.722905 5.746988 44 H 7.238768 2.096552 2.144189 12.320889 4.891289 45 H 4.094738 8.305788 9.959127 5.620099 7.045585 46 H 2.438408 6.058821 8.211818 5.637256 4.835524 47 H 5.828329 9.780660 11.619593 3.483525 8.844190 48 H 4.828216 7.978551 10.180912 3.483619 7.226880 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516030 2.524443 0.000000 14 C 1.526019 3.890680 3.054488 0.000000 15 C 1.500127 2.875935 3.848034 2.482101 0.000000 16 C 3.166497 3.065071 1.390017 3.839909 4.483765 17 C 3.538057 3.649305 1.392199 3.572843 4.871195 18 C 3.659906 4.399539 5.860716 4.259022 2.213798 19 C 4.437052 4.368986 2.443172 4.851084 5.816029 20 C 4.712112 4.804169 2.431712 4.633001 6.126003 21 C 4.793159 2.523303 3.431998 5.994436 5.376393 22 C 3.901999 4.473139 6.136951 4.769591 2.429328 23 C 5.049810 5.066534 2.783928 5.156510 6.496898 24 C 4.919564 5.542518 6.993267 5.289494 3.573938 25 C 5.581902 3.463916 3.998493 6.491550 6.156842 26 C 6.147933 6.641523 8.275742 6.581006 4.716045 27 C 5.192990 5.851660 7.016081 5.293027 4.108645 28 C 7.334415 7.786293 9.377380 7.639404 5.959996 29 C 6.551300 7.122131 8.281895 6.557189 5.490354 30 C 7.511781 8.000707 9.384498 7.633019 6.287704 31 C 8.883467 9.330066 10.682213 8.930880 7.696156 32 H 1.090444 2.802551 2.631673 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168683 2.625030 34 H 2.715695 1.085498 2.893282 4.193789 3.014330 35 H 2.153030 4.160548 3.517790 1.086985 2.719778 36 H 2.163813 4.222209 2.679177 1.088689 3.432266 37 H 2.157666 4.687471 3.994588 1.088454 2.727244 38 H 3.217735 2.427648 2.677465 3.755683 3.736352 39 H 3.717579 3.897312 2.125057 3.559866 4.885356 40 H 5.154132 5.039847 3.415765 5.642139 6.465778 41 H 5.587207 5.717211 3.413990 5.323394 6.974516 42 H 4.944413 2.859159 3.757816 6.230409 5.516149 43 H 4.933502 5.329274 7.130308 5.814515 3.485268 44 H 6.436164 4.443558 4.780211 7.212102 7.011037 45 H 6.334646 6.774711 8.534189 6.909330 4.843471 46 H 4.538769 5.294504 6.183671 4.506909 3.701288 47 H 8.271932 8.666055 10.353199 8.622278 6.853582 48 H 7.011178 7.585682 8.538261 6.864798 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618416 6.743393 0.000000 19 C 1.380334 2.780297 7.972730 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410195 4.182565 6.835392 4.137864 4.804431 22 C 6.631298 7.218494 1.368562 7.985197 8.492136 23 C 2.357799 2.379832 8.595046 1.383288 1.382094 24 C 7.887259 7.714764 1.466507 9.230661 9.083088 25 C 4.525486 4.136484 7.346390 5.119522 4.767194 26 C 9.089888 9.062531 2.502921 10.450794 10.429983 27 C 8.090175 7.498786 2.474292 9.377718 8.863202 28 C 10.281851 10.051554 3.768555 11.632727 11.428962 29 C 9.405930 8.661314 3.750443 10.674908 10.012725 30 C 10.428268 9.876614 4.258808 11.739290 11.244485 31 C 11.771048 11.091111 5.685526 13.066022 12.446819 32 H 2.762392 3.830053 4.305484 3.980383 4.796181 33 H 4.117750 4.453520 3.629584 5.440120 5.704096 34 H 2.948158 4.200934 4.649665 4.234559 5.202917 35 H 4.558826 3.782811 4.044275 5.574254 4.941252 36 H 3.382806 2.935984 5.318168 4.157762 3.786400 37 H 4.561012 4.568260 4.300994 5.514456 5.516841 38 H 3.949657 2.843542 4.894627 4.995293 4.152086 39 H 3.343195 1.079627 6.517265 3.859880 2.142567 40 H 2.146529 3.859128 8.637464 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352331 4.695389 7.064562 4.016648 5.210433 43 H 7.543616 8.250132 2.210231 8.889179 9.512181 44 H 5.393103 4.649601 8.084449 5.858512 5.161951 45 H 9.206663 9.449152 2.733178 10.574470 10.794664 46 H 7.335891 6.550464 2.659925 8.574911 7.899353 47 H 11.206663 11.074419 4.641036 12.568244 12.452121 48 H 9.748063 8.748514 4.615037 10.958663 10.061745 21 22 23 24 25 21 C 0.000000 22 C 6.793687 0.000000 23 C 4.761521 8.800716 0.000000 24 C 7.894478 2.531961 9.737665 0.000000 25 C 2.087006 7.656734 5.202839 8.120709 0.000000 26 C 8.911777 3.018315 11.033243 1.399057 9.211060 27 C 8.137053 3.764815 9.690890 1.398694 8.027119 28 C 9.994363 4.398014 12.129389 2.417510 10.091064 29 C 9.307774 4.943787 10.916932 2.418221 9.018762 30 C 10.178102 5.202449 12.081167 2.792498 10.007128 31 C 11.433059 6.605730 13.345977 4.219235 11.119998 32 H 4.767448 4.221547 4.828847 5.677500 5.908415 33 H 3.238570 3.780555 6.088447 4.659865 3.879944 34 H 2.642440 4.405273 5.187710 5.935567 4.126641 35 H 6.315754 4.845785 5.702774 4.825113 6.493844 36 H 5.972679 5.788599 4.297503 6.343661 6.424698 37 H 6.863908 4.692883 5.909928 5.329668 7.510060 38 H 3.744498 5.590053 5.041203 5.597920 3.221771 39 H 4.668568 7.182813 3.363090 7.318376 4.214525 40 H 4.589343 8.502367 2.156370 9.958987 5.817362 41 H 5.635726 9.353863 2.136957 9.740491 5.275364 42 H 1.077117 6.821533 4.895526 8.236591 3.143422 43 H 7.509635 1.076279 9.768042 2.938032 8.440522 44 H 3.127857 8.504069 5.728029 8.730800 1.077052 45 H 9.002120 2.719904 11.277091 2.156547 9.519761 46 H 7.558990 4.026794 8.790240 2.139380 7.346875 47 H 10.826423 5.056088 13.115478 3.397031 10.980907 48 H 9.680143 5.882106 11.067717 3.398027 9.178374 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117862 8.060055 7.492227 8.367235 33 H 5.702423 5.011330 6.811485 6.242575 7.048845 34 H 6.925473 6.452502 8.162648 7.764476 8.537448 35 H 6.176652 4.575044 7.102051 5.756509 6.926062 36 H 7.653068 6.268417 8.693764 7.497692 8.629627 37 H 6.516308 5.460057 7.589794 6.700485 7.673673 38 H 6.892687 5.300942 7.758081 6.379095 7.537769 39 H 8.694735 6.924756 9.575934 7.995234 9.268739 40 H 11.122362 10.211543 12.352706 11.536037 12.546721 41 H 11.112854 9.387622 12.037056 10.457408 11.742802 42 H 9.188860 8.633411 10.350412 9.859278 10.659952 43 H 2.908908 4.307663 4.241893 5.305519 5.281800 44 H 9.823977 8.497631 10.602594 9.381474 10.402832 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763963 0.000000 33 H 8.366958 3.319216 0.000000 34 H 9.907321 2.561735 1.772711 0.000000 35 H 8.161514 3.051414 4.244648 4.686009 0.000000 36 H 9.898745 2.502802 4.719375 4.513342 1.770776 37 H 8.971046 2.478403 4.894427 4.821806 1.768307 38 H 8.710384 4.021775 2.544113 3.481985 3.453648 39 H 10.415091 4.277504 4.487891 4.651847 3.448401 40 H 13.899902 4.516050 6.118430 4.701685 6.457460 41 H 12.880642 5.765101 6.551789 6.204423 5.487497 42 H 11.960940 4.685867 3.630723 2.540686 6.707729 43 H 6.614787 5.155000 4.595955 5.165221 5.903915 44 H 11.428361 6.842705 4.767076 5.174614 7.102713 45 H 4.570367 6.834743 5.860339 6.894723 6.662674 46 H 4.584829 5.545405 4.571768 5.994203 3.685935 47 H 2.667563 8.937711 7.673581 8.976309 8.129341 48 H 2.667334 8.014718 6.761005 8.326186 5.952568 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934684 4.792289 0.000000 39 H 3.059911 4.607868 2.382200 0.000000 40 H 4.979666 6.182972 5.966927 4.938683 0.000000 41 H 4.435887 6.201004 4.706990 2.493517 4.286020 42 H 6.207206 6.988982 4.556907 5.337658 4.232763 43 H 6.830370 5.665976 6.565116 8.234294 9.340526 44 H 7.101963 8.264600 3.738747 4.570573 6.585053 45 H 7.988427 6.768034 7.382678 9.192959 11.158969 46 H 5.410761 4.805290 4.443978 5.922275 9.458622 47 H 9.688892 8.520361 8.766472 10.624764 13.251596 48 H 7.717785 7.077325 6.503359 7.978829 11.875519 41 42 43 44 45 41 H 0.000000 42 H 6.127928 0.000000 43 H 10.392738 7.468036 0.000000 44 H 5.469961 4.156116 9.291519 0.000000 45 H 11.550859 9.159840 2.245331 10.209842 0.000000 46 H 8.376746 8.114683 4.776061 7.789996 4.281943 47 H 13.082102 11.137622 4.689755 11.500053 2.448498 48 H 10.400431 10.316826 6.323667 9.432872 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900267 0.0620535 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5094460253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4696288661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1457 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2388 904. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000621 -0.000003151 -0.000002007 2 9 0.000000392 -0.000003380 -0.000000813 3 9 0.000000188 -0.000000028 -0.000000501 4 8 -0.000000292 0.000001346 0.000000647 5 7 -0.000000557 -0.000001684 0.000002898 6 7 0.000000308 0.000000203 -0.000001394 7 7 -0.000000609 -0.000000130 0.000003958 8 7 -0.000000880 -0.000002083 0.000005385 9 7 -0.000000381 0.000004888 0.000000362 10 6 0.000000082 -0.000000285 0.000000060 11 6 0.000000425 -0.000000594 -0.000001806 12 6 -0.000000149 -0.000001810 0.000001346 13 6 0.000000065 -0.000000189 -0.000000234 14 6 0.000000641 0.000000995 -0.000003186 15 6 0.000000493 -0.000001114 -0.000001739 16 6 0.000000162 -0.000001780 -0.000000483 17 6 -0.000000106 0.000001411 0.000000183 18 6 0.000000253 -0.000000623 -0.000001375 19 6 0.000000337 -0.000001748 -0.000000670 20 6 -0.000000124 0.000001472 0.000000038 21 6 -0.000000804 -0.000002979 0.000003500 22 6 0.000000540 -0.000002557 -0.000001612 23 6 0.000000030 -0.000000101 -0.000000495 24 6 0.000000216 0.000000545 -0.000000961 25 6 -0.000001299 -0.000000888 0.000005148 26 6 0.000000282 -0.000000144 -0.000001021 27 6 -0.000000029 0.000002363 -0.000000679 28 6 0.000000086 0.000000977 -0.000000659 29 6 -0.000000147 0.000003473 -0.000000176 30 6 -0.000000075 0.000002827 -0.000000353 31 6 -0.000000411 0.000003920 0.000000182 32 1 0.000000692 -0.000001838 -0.000002404 33 1 -0.000000254 -0.000001644 0.000001685 34 1 0.000000013 -0.000003197 0.000000734 35 1 0.000000422 0.000002189 -0.000002587 36 1 0.000000636 0.000001332 -0.000003184 37 1 0.000000932 0.000000729 -0.000004433 38 1 -0.000000538 0.000001448 0.000001916 39 1 -0.000000258 0.000002610 0.000000463 40 1 0.000000413 -0.000002978 -0.000001029 41 1 -0.000000232 0.000002745 0.000000223 42 1 -0.000000405 -0.000004191 0.000003052 43 1 0.000000595 -0.000003402 -0.000001689 44 1 -0.000001388 0.000000421 0.000006227 45 1 0.000000414 -0.000001568 -0.000001356 46 1 -0.000000069 0.000002874 -0.000000526 47 1 0.000000122 0.000000424 -0.000000716 48 1 -0.000000348 0.000004897 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000050 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= -6.09D-11 DEPred=-2.96D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00105 0.00232 0.00334 0.00390 0.00611 Eigenvalues --- 0.00824 0.01005 0.01333 0.01382 0.01604 Eigenvalues --- 0.01749 0.01856 0.01927 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02199 0.02225 0.02229 Eigenvalues --- 0.02233 0.02245 0.02256 0.02264 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02474 Eigenvalues --- 0.02515 0.02543 0.03261 0.03541 0.04018 Eigenvalues --- 0.04943 0.05168 0.05189 0.05468 0.05600 Eigenvalues --- 0.05674 0.05750 0.05994 0.06307 0.06559 Eigenvalues --- 0.07666 0.08228 0.08550 0.09344 0.12686 Eigenvalues --- 0.14993 0.15408 0.15587 0.15975 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16014 Eigenvalues --- 0.16027 0.16044 0.16067 0.16521 0.17154 Eigenvalues --- 0.17985 0.19601 0.20132 0.21954 0.22150 Eigenvalues --- 0.22819 0.22853 0.23110 0.23983 0.24009 Eigenvalues --- 0.24350 0.24538 0.24739 0.24987 0.25061 Eigenvalues --- 0.25170 0.25744 0.25929 0.26570 0.27621 Eigenvalues --- 0.28464 0.29408 0.29538 0.30261 0.31698 Eigenvalues --- 0.32752 0.33490 0.34441 0.34895 0.34974 Eigenvalues --- 0.34999 0.35031 0.35217 0.35449 0.35891 Eigenvalues --- 0.35934 0.35938 0.35968 0.36015 0.36061 Eigenvalues --- 0.36150 0.36311 0.36435 0.36561 0.36603 Eigenvalues --- 0.37593 0.41519 0.42173 0.42919 0.43159 Eigenvalues --- 0.43628 0.45000 0.45648 0.46299 0.46860 Eigenvalues --- 0.47119 0.47393 0.48064 0.48164 0.48372 Eigenvalues --- 0.48546 0.49553 0.49985 0.50961 0.52419 Eigenvalues --- 0.53404 0.53720 0.55833 0.57379 0.61509 Eigenvalues --- 0.65507 0.66698 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.86439811D-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: 0.47410 0.52590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003450 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 3.29451 -0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 -0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 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0.00000 -0.00000 3.13805 D97 3.13970 0.00000 0.00000 -0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D102 0.00772 -0.00000 -0.00000 -0.00000 -0.00001 0.00772 D103 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D104 -3.13359 0.00000 -0.00000 -0.00000 -0.00000 -3.13360 D105 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D112 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 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 0.000035 0.000004 NO Predicted change in Energy=-2.291342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565471 2.600271 2 9 0 -3.557369 -0.953301 1.730696 3 9 0 -6.923475 -0.956975 -1.511517 4 8 0 -0.782679 0.321556 -1.211043 5 7 0 -2.189106 1.986012 0.814462 6 7 0 1.564803 -1.041874 0.234382 7 7 0 -1.981122 2.728938 -0.293602 8 7 0 -3.804569 3.455144 0.809629 9 7 0 8.665356 0.763657 -1.745521 10 6 0 -1.503737 -0.182154 -0.113748 11 6 0 -0.863230 -1.543674 0.272798 12 6 0 -1.379954 0.813898 1.058777 13 6 0 -2.968528 -0.394375 -0.486966 14 6 0 -0.774302 -2.471396 -0.935572 15 6 0 0.493059 -1.361758 0.887427 16 6 0 -3.929557 -0.772188 0.443534 17 6 0 -3.407225 -0.214705 -1.795967 18 6 0 2.657874 -0.933083 1.062680 19 6 0 -5.260601 -0.967906 0.134768 20 6 0 -4.734069 -0.400666 -2.159106 21 6 0 -3.284852 2.422208 1.448342 22 6 0 2.398483 -1.180482 2.383465 23 6 0 -5.637346 -0.774455 -1.182093 24 6 0 3.955102 -0.572921 0.481195 25 6 0 -2.974944 3.596996 -0.248544 26 6 0 5.120975 -0.531389 1.253449 27 6 0 4.035298 -0.262190 -0.880187 28 6 0 6.332758 -0.187296 0.687122 29 6 0 5.242410 0.082535 -1.458138 30 6 0 6.399856 0.122191 -0.675544 31 6 0 7.649645 0.476247 -1.265674 32 1 0 -1.516940 -1.985107 1.025705 33 1 0 -0.337431 1.115219 1.143677 34 1 0 -1.704086 0.377411 1.998310 35 1 0 -0.100701 -2.048352 -1.676404 36 1 0 -1.755741 -2.607427 -1.386701 37 1 0 -0.394030 -3.445194 -0.632517 38 1 0 -1.025545 1.257970 -1.301449 39 1 0 -2.679315 0.072167 -2.539906 40 1 0 -5.971863 -1.256589 0.892894 41 1 0 -5.067179 -0.260411 -3.176398 42 1 0 -3.652492 1.968818 2.353582 43 1 0 3.073156 -1.159029 3.221757 44 1 0 -3.096776 4.356196 -1.002741 45 1 0 5.086773 -0.774357 2.305870 46 1 0 3.134911 -0.294479 -1.475001 47 1 0 7.228198 -0.158891 1.290666 48 1 0 5.295582 0.321749 -2.510339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432939 0.000000 3 F 8.723520 4.673610 0.000000 4 O 4.519317 4.240047 6.279674 0.000000 5 N 4.941428 3.369153 6.040331 2.975083 0.000000 6 N 2.557700 5.336989 8.666386 3.075527 4.857614 7 N 5.852718 4.487898 6.284595 2.841382 1.350186 8 N 7.008692 4.510417 5.880653 4.799407 2.183596 9 N 9.328720 12.822911 15.685247 9.473462 11.219047 10 C 3.786996 2.866016 5.650457 1.406309 2.456063 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543699 2.883679 6.361841 2.398171 1.445084 13 C 4.970023 2.361600 4.124055 2.411386 2.822668 14 C 3.954058 4.142350 6.359050 2.806516 4.993272 15 C 1.743381 4.157392 7.805367 2.977353 4.290325 16 C 5.209874 1.352076 3.580492 3.719777 3.282441 17 C 6.196916 3.606302 3.604982 2.741888 3.625093 18 C 2.533555 6.251073 9.921155 4.310609 5.663563 19 C 6.520469 2.334137 2.339984 4.850330 4.315286 20 C 7.351254 4.101291 2.349969 4.127215 4.584231 21 C 5.785956 3.398243 5.780936 4.212593 1.338929 22 C 1.710414 5.995823 10.105431 5.029552 5.790891 23 C 7.461948 3.583662 1.340134 4.976934 4.847347 24 C 3.971548 7.625167 11.066248 5.109827 6.664120 25 C 6.972313 4.996180 6.158299 4.057208 2.083937 26 C 4.692823 8.701691 12.365069 6.454019 7.743855 27 C 4.962943 8.058718 10.998909 4.864476 6.831504 28 C 6.063827 9.974488 13.459351 7.381829 8.795547 29 C 6.277198 9.416886 12.210332 6.034889 8.000960 30 C 6.748620 10.300146 13.393081 7.205229 8.914270 31 C 8.171461 11.688413 14.645490 8.433919 10.168941 32 H 2.788692 2.392695 6.060130 3.295888 4.033140 33 H 3.237570 3.871869 7.397298 2.524451 2.072525 34 H 3.184441 2.297188 6.429736 3.339470 2.055320 35 H 4.386369 4.975542 6.911478 2.509605 5.180920 36 H 4.820886 3.962343 5.426330 3.091382 5.112006 37 H 3.909505 4.669157 7.042552 3.830685 5.900342 38 H 5.131671 4.527004 6.303625 0.971611 2.522102 39 H 6.390376 4.478907 4.486603 2.329227 3.892928 40 H 6.938435 2.573651 2.603177 5.817622 4.982957 41 H 8.298649 5.180656 2.588989 4.749552 5.408945 42 H 5.647997 2.989284 5.847956 4.863729 2.123838 43 H 2.442647 6.799224 11.062429 6.058821 6.586178 44 H 7.925636 5.989540 6.567515 4.655830 3.121516 45 H 4.421966 8.665105 12.603645 6.929659 7.923531 46 H 4.891787 7.449642 10.080247 3.974505 6.227956 47 H 6.760980 10.823732 14.448496 8.406161 9.670212 48 H 7.097712 9.898832 12.326319 6.215580 8.357310 6 7 8 9 10 6 N 0.000000 7 N 5.203015 0.000000 8 N 7.027391 2.251544 0.000000 9 N 7.589322 10.923272 13.010454 0.000000 10 C 3.205659 2.955452 4.401861 10.342519 0.000000 11 C 2.479642 4.452607 5.824761 10.009562 1.553514 12 C 3.577026 2.420271 3.594024 10.429519 1.543455 13 C 4.635805 3.281379 4.147157 11.758923 1.526415 14 C 2.980560 5.376989 6.881287 10.011429 2.539311 15 C 1.295157 4.924448 6.455865 8.845126 2.526066 16 C 5.504949 4.074022 4.244995 12.875660 2.557989 17 C 5.433929 3.599431 4.518273 12.112264 2.540509 18 C 1.375761 6.063843 7.815609 6.845053 4.389406 19 C 6.826532 4.960357 4.705193 14.158604 3.846192 20 C 6.768731 4.566535 4.954253 13.456273 3.829658 21 C 6.082164 2.197309 1.320991 12.480346 3.520681 22 C 2.309284 6.452223 7.902141 7.752541 4.739204 23 C 7.344990 5.141124 5.021507 14.396199 4.310326 24 C 2.448339 6.836764 8.749038 5.378772 5.505051 25 C 6.508582 1.320317 1.352083 12.073332 4.057658 26 C 3.734360 7.966359 9.785435 4.820125 6.773330 27 C 2.820197 6.744496 8.839545 4.820644 5.592382 28 C 4.865045 8.864921 10.772546 3.501868 7.877313 29 C 4.201632 7.780682 9.917917 3.501867 6.883890 30 C 5.055764 8.785317 10.837186 2.586275 7.929377 31 C 6.448267 9.938370 12.015810 1.159537 9.249044 32 H 3.318587 4.917139 5.905613 10.904794 2.132878 33 H 3.016349 2.715065 4.196174 9.461566 2.150479 34 H 3.976361 3.295344 3.911193 11.031354 2.194093 35 H 2.727271 5.317012 7.084310 9.206298 2.809466 36 H 4.013088 5.451831 6.765820 10.958659 2.750612 37 H 3.219393 6.383857 7.831106 10.051153 3.485399 38 H 3.789190 2.023025 4.123978 9.713656 1.926982 39 H 5.191367 3.548491 4.891841 11.393453 2.707934 40 H 7.568427 5.763525 5.186957 15.009691 4.704455 41 H 7.498486 5.174019 5.593562 13.844806 4.699369 42 H 6.385566 3.221622 2.148508 13.037808 3.915552 43 H 3.348621 7.281466 8.626241 7.722906 5.746984 44 H 7.238781 2.096552 2.144190 12.320950 4.891288 45 H 4.094741 8.305749 9.959085 5.620099 7.045572 46 H 2.438407 6.058923 8.211917 5.637256 4.835565 47 H 5.828331 9.780646 11.619578 3.483526 8.844185 48 H 4.828216 7.978653 10.181016 3.483619 7.226915 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890681 3.054487 0.000000 15 C 1.500127 2.875937 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839906 4.483766 17 C 3.538058 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399548 5.860718 4.259020 2.213798 19 C 4.437052 4.368985 2.443172 4.851081 5.816031 20 C 4.712114 4.804167 2.431713 4.633002 6.126004 21 C 4.793160 2.523303 3.431999 5.994437 5.376396 22 C 3.901999 4.473135 6.136949 4.769594 2.429327 23 C 5.049812 5.066532 2.783928 5.156509 6.496900 24 C 4.919565 5.542535 6.993274 5.289489 3.573938 25 C 5.581902 3.463916 3.998491 6.491549 6.156843 26 C 6.147935 6.641519 8.275740 6.581012 4.716046 27 C 5.192990 5.851709 7.016101 5.293005 4.108645 28 C 7.334416 7.786298 9.377382 7.639407 5.959997 29 C 6.551300 7.122181 8.281916 6.557168 5.490355 30 C 7.511783 8.000736 9.384510 7.633010 6.287705 31 C 8.883468 9.330098 10.682227 8.930870 7.696157 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168685 2.625032 34 H 2.715695 1.085498 2.893280 4.193789 3.014335 35 H 2.153030 4.160550 3.517788 1.086985 2.719778 36 H 2.163812 4.222208 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727245 38 H 3.217734 2.427648 2.677464 3.755683 3.736350 39 H 3.717581 3.897309 2.125057 3.559870 4.885356 40 H 5.154132 5.039847 3.415765 5.642136 6.465780 41 H 5.587210 5.717209 3.413990 5.323397 6.974517 42 H 4.944416 2.859159 3.757819 6.230411 5.516153 43 H 4.933502 5.329269 7.130306 5.814518 3.485268 44 H 6.436163 4.443558 4.780209 7.212101 7.011037 45 H 6.334648 6.774685 8.534178 6.909348 4.843473 46 H 4.538769 5.294577 6.183702 4.506872 3.701289 47 H 8.271934 8.666048 10.353196 8.622286 6.853583 48 H 7.011178 7.585749 8.538290 6.864768 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618420 6.743394 0.000000 19 C 1.380333 2.780297 7.972734 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410198 4.182562 6.835402 4.137866 4.804429 22 C 6.631298 7.218491 1.368563 7.985198 8.492135 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714768 1.466507 9.230667 9.083092 25 C 4.525486 4.136477 7.346399 5.119520 4.767186 26 C 9.089888 9.062528 2.502921 10.450794 10.429981 27 C 8.090194 7.498803 2.474293 9.377734 8.863216 28 C 10.281854 10.051554 3.768555 11.632730 11.428962 29 C 9.405950 8.661332 3.750444 10.674925 10.012740 30 C 10.428280 9.876623 4.258809 11.739300 11.244493 31 C 11.771061 11.091122 5.685527 13.066034 12.446829 32 H 2.762394 3.830057 4.305484 3.980385 4.796186 33 H 4.117751 4.453519 3.629595 5.440120 5.704095 34 H 2.948157 4.200931 4.649677 4.234557 5.202914 35 H 4.558823 3.782810 4.044273 5.574251 4.941251 36 H 3.382801 2.935987 5.318166 4.157757 3.786402 37 H 4.561009 4.568262 4.300990 5.514453 5.516844 38 H 3.949658 2.843540 4.894630 4.995292 4.152083 39 H 3.343195 1.079627 6.517265 3.859879 2.142566 40 H 2.146529 3.859128 8.637468 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352337 4.695390 7.064573 4.016653 5.210434 43 H 7.543616 8.250129 2.210231 8.889180 9.512179 44 H 5.393103 4.649593 8.084457 5.858509 5.161942 45 H 9.206655 9.449142 2.733179 10.574464 10.794656 46 H 7.335918 6.550491 2.659926 8.574934 7.899375 47 H 11.206662 11.074414 4.641036 12.568242 12.452117 48 H 9.748090 8.748541 4.615037 10.958686 10.061766 21 22 23 24 25 21 C 0.000000 22 C 6.793683 0.000000 23 C 4.761521 8.800717 0.000000 24 C 7.894499 2.531961 9.737670 0.000000 25 C 2.087006 7.656728 5.202834 8.120731 0.000000 26 C 8.911770 3.018314 11.033241 1.399057 9.211050 27 C 8.137115 3.764817 9.690903 1.398694 8.027190 28 C 9.994368 4.398013 12.129390 2.417511 10.091068 29 C 9.307841 4.943789 10.916947 2.418221 9.018840 30 C 10.178140 5.202450 12.081176 2.792498 10.007171 31 C 11.433104 6.605730 13.345987 4.219235 11.120050 32 H 4.767449 4.221548 4.828852 5.677500 5.908415 33 H 3.238569 3.780548 6.088446 4.659887 3.879945 34 H 2.642439 4.405274 5.187707 5.935586 4.126641 35 H 6.315755 4.845787 5.702771 4.825108 6.493844 36 H 5.972678 5.788601 4.297501 6.343656 6.424696 37 H 6.863909 4.692888 5.909928 5.329658 7.510060 38 H 3.744499 5.590045 5.041201 5.597931 3.221771 39 H 4.668564 7.182809 3.363090 7.318380 4.214517 40 H 4.589347 8.502370 2.156370 9.958993 5.817361 41 H 5.635722 9.353861 2.136957 9.740494 5.275354 42 H 1.077117 6.821531 4.895528 8.236612 3.143421 43 H 7.509628 1.076279 9.768042 2.938032 8.440514 44 H 3.127857 8.504061 5.728022 8.730822 1.077052 45 H 9.002082 2.719901 11.277084 2.156547 9.519719 46 H 7.559080 4.026797 8.790260 2.139380 7.346980 47 H 10.826411 5.056086 13.115476 3.397032 10.980891 48 H 9.680234 5.882108 11.067738 3.398028 9.178484 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117860 8.060056 7.492225 8.367234 33 H 5.702417 5.011391 6.811491 6.242636 7.048880 34 H 6.925473 6.452547 8.162656 7.764521 8.537477 35 H 6.176659 4.575022 7.102054 5.756488 6.926054 36 H 7.653074 6.268398 8.693767 7.497674 8.629619 37 H 6.516318 5.460018 7.589797 6.700446 7.673655 38 H 6.892678 5.300989 7.758081 6.379143 7.537794 39 H 8.694730 6.924773 9.575932 7.995252 9.268748 40 H 11.122363 10.211558 12.352709 11.536054 12.546732 41 H 11.112851 9.387634 12.037055 10.457422 11.742809 42 H 9.188855 8.633468 10.350417 9.859339 10.659988 43 H 2.908905 4.307665 4.241891 5.305521 5.281800 44 H 9.823966 8.497705 10.602597 9.381556 10.402878 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366997 3.319214 0.000000 34 H 9.907352 2.561733 1.772711 0.000000 35 H 8.161505 3.051414 4.244653 4.686010 0.000000 36 H 9.898736 2.502801 4.719376 4.513339 1.770776 37 H 8.971025 2.478403 4.894429 4.821806 1.768307 38 H 8.710412 4.021774 2.544115 3.481985 3.453649 39 H 10.415102 4.277508 4.487890 4.651844 3.448403 40 H 13.899914 4.516052 6.118430 4.701684 6.457455 41 H 12.880650 5.765107 6.551788 6.204420 5.487497 42 H 11.960981 4.685869 3.630721 2.540686 6.707732 43 H 6.614787 5.155000 4.595946 5.165220 5.903917 44 H 11.428416 6.842704 4.767077 5.174614 7.102712 45 H 4.570366 6.834747 5.860306 6.894703 6.662692 46 H 4.584829 5.545401 4.571858 5.994266 3.685895 47 H 2.667563 8.937713 7.673573 8.976306 8.129350 48 H 2.667334 8.014714 6.761085 8.326245 5.952537 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934685 4.792289 0.000000 39 H 3.059917 4.607873 2.382196 0.000000 40 H 4.979660 6.182969 5.966927 4.938683 0.000000 41 H 4.435891 6.201008 4.706986 2.493517 4.286020 42 H 6.207206 6.988984 4.556908 5.337657 4.232770 43 H 6.830372 5.665982 6.565107 8.234289 9.340529 44 H 7.101961 8.264598 3.738747 4.570563 6.585052 45 H 7.988443 6.768064 7.382651 9.192947 11.158965 46 H 5.410730 4.805227 4.444054 5.922303 9.458643 47 H 9.688900 8.520375 8.766461 10.624758 13.251596 48 H 7.717758 7.077270 6.503428 7.978857 11.875541 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.392736 7.468031 0.000000 44 H 5.469948 4.156116 9.291509 0.000000 45 H 11.550851 9.159806 2.245323 10.209797 0.000000 46 H 8.376766 8.114765 4.776065 7.790105 4.281943 47 H 13.082098 11.137610 4.689751 11.500036 2.448497 48 H 10.400451 10.316908 6.323670 9.432989 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900274 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5087973953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4689802384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3638 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1658 813. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000649 -0.000003188 -0.000002011 2 9 0.000000406 -0.000003379 -0.000000848 3 9 0.000000105 -0.000000041 -0.000000544 4 8 -0.000000286 0.000001436 0.000000632 5 7 -0.000000482 -0.000001732 0.000002858 6 7 0.000000285 0.000000136 -0.000001369 7 7 -0.000000802 -0.000000136 0.000004086 8 7 -0.000000887 -0.000001998 0.000005142 9 7 -0.000000413 0.000004897 0.000000389 10 6 -0.000000005 -0.000000280 0.000000018 11 6 0.000000481 -0.000000654 -0.000001818 12 6 -0.000000205 -0.000001797 0.000001330 13 6 0.000000042 -0.000000228 -0.000000131 14 6 0.000000608 0.000001018 -0.000003098 15 6 0.000000445 -0.000001101 -0.000001763 16 6 0.000000285 -0.000001742 -0.000000537 17 6 -0.000000115 0.000001380 0.000000161 18 6 0.000000378 -0.000000572 -0.000001324 19 6 0.000000261 -0.000001748 -0.000000701 20 6 -0.000000089 0.000001482 0.000000005 21 6 -0.000000690 -0.000003026 0.000003604 22 6 0.000000554 -0.000002543 -0.000001712 23 6 0.000000112 -0.000000098 -0.000000398 24 6 0.000000142 0.000000522 -0.000000980 25 6 -0.000001224 -0.000000779 0.000005100 26 6 0.000000239 -0.000000171 -0.000001047 27 6 -0.000000027 0.000002374 -0.000000545 28 6 0.000000098 0.000000946 -0.000000677 29 6 -0.000000204 0.000003508 -0.000000231 30 6 -0.000000144 0.000002778 -0.000000234 31 6 -0.000000237 0.000003973 0.000000077 32 1 0.000000649 -0.000001831 -0.000002395 33 1 -0.000000260 -0.000001642 0.000001645 34 1 0.000000035 -0.000003182 0.000000801 35 1 0.000000436 0.000002208 -0.000002601 36 1 0.000000615 0.000001324 -0.000003203 37 1 0.000000940 0.000000721 -0.000004437 38 1 -0.000000496 0.000001414 0.000001897 39 1 -0.000000272 0.000002596 0.000000460 40 1 0.000000419 -0.000002970 -0.000001018 41 1 -0.000000229 0.000002736 0.000000233 42 1 -0.000000430 -0.000004253 0.000003128 43 1 0.000000601 -0.000003411 -0.000001681 44 1 -0.000001405 0.000000407 0.000006254 45 1 0.000000405 -0.000001593 -0.000001348 46 1 -0.000000073 0.000002905 -0.000000540 47 1 0.000000129 0.000000403 -0.000000725 48 1 -0.000000343 0.000004930 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001834 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 0.000000028 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= 2.55D-11 DEPred=-2.29D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00256 0.00353 0.00367 0.00626 Eigenvalues --- 0.00821 0.01007 0.01332 0.01394 0.01604 Eigenvalues --- 0.01747 0.01858 0.01928 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02198 0.02225 0.02231 Eigenvalues --- 0.02231 0.02244 0.02256 0.02265 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02515 0.02544 0.03255 0.03553 0.04001 Eigenvalues --- 0.04944 0.05163 0.05179 0.05468 0.05597 Eigenvalues --- 0.05673 0.05747 0.06000 0.06311 0.06557 Eigenvalues --- 0.07664 0.08186 0.08554 0.09303 0.12689 Eigenvalues --- 0.14906 0.15387 0.15584 0.15975 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16014 Eigenvalues --- 0.16026 0.16043 0.16066 0.16543 0.17160 Eigenvalues --- 0.17891 0.19518 0.20134 0.21901 0.22136 Eigenvalues --- 0.22655 0.22848 0.23111 0.23932 0.24011 Eigenvalues --- 0.24351 0.24532 0.24736 0.24984 0.25071 Eigenvalues --- 0.25175 0.25756 0.25938 0.26603 0.27466 Eigenvalues --- 0.28450 0.29404 0.29512 0.30163 0.31578 Eigenvalues --- 0.32774 0.33483 0.34398 0.34910 0.34976 Eigenvalues --- 0.35001 0.35022 0.35210 0.35449 0.35892 Eigenvalues --- 0.35933 0.35939 0.35967 0.36015 0.36063 Eigenvalues --- 0.36154 0.36280 0.36435 0.36555 0.36593 Eigenvalues --- 0.37536 0.41497 0.42169 0.42914 0.43032 Eigenvalues --- 0.43592 0.44967 0.45497 0.46300 0.46888 Eigenvalues --- 0.47128 0.47406 0.48087 0.48167 0.48365 Eigenvalues --- 0.48550 0.49486 0.50063 0.51002 0.52334 Eigenvalues --- 0.53438 0.53734 0.55851 0.57378 0.61320 Eigenvalues --- 0.65512 0.66786 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.57837552D-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: 0.65898 0.34102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001092 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 3.29451 0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 -0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 -0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 -0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 -0.00000 0.00000 -0.00000 2.61404 R35 2.03879 0.00000 -0.00000 0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 -0.00000 0.00000 -0.00000 2.64383 R41 2.64315 -0.00000 -0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 0.00000 0.00000 -0.00000 0.00000 2.64137 R50 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69614 0.00000 0.00000 -0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 -0.00000 0.00000 0.00000 1.91276 A5 2.26847 0.00000 0.00000 -0.00000 0.00000 2.26847 A6 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 0.00000 1.87199 A10 1.89704 -0.00000 -0.00000 0.00000 -0.00000 1.89704 A11 1.92949 0.00000 -0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 -0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 -0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 -0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 0.00000 -0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 -0.00000 0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 0.00000 -0.00000 0.00000 0.00000 1.89094 A25 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 -0.00000 0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 0.00000 -0.00000 0.00000 0.00000 2.03379 A30 1.91685 -0.00000 -0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 -0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 0.00000 -0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 -0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 -0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 0.00000 -0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 -0.00000 -0.00000 0.00000 -0.00000 2.07530 A40 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 0.00000 -0.00000 0.00000 2.15975 A42 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 0.00000 -0.00000 0.00000 2.09414 A45 2.00002 -0.00000 0.00000 -0.00000 0.00000 2.00002 A46 2.07545 0.00000 -0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 -0.00000 -0.00000 0.00000 -0.00000 2.04401 A49 2.11352 0.00000 -0.00000 0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 -0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 -0.00000 0.00000 2.06689 A52 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A54 1.92603 -0.00000 -0.00000 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2.07350 0.00000 -0.00000 0.00000 -0.00000 2.07350 A74 2.10076 -0.00000 0.00000 -0.00000 0.00000 2.10076 A75 2.09047 -0.00000 -0.00000 0.00000 -0.00000 2.09047 A76 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A77 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 -0.00000 -0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 -0.00000 -0.00000 0.00000 -0.00000 2.09239 A81 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A82 2.09416 0.00000 -0.00000 -0.00000 -0.00000 2.09416 A83 2.09536 0.00000 -0.00000 0.00000 -0.00000 2.09536 A84 3.14175 0.00000 -0.00000 0.00000 -0.00000 3.14175 A85 3.14199 -0.00000 -0.00000 0.00000 0.00000 3.14199 D1 0.00565 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D2 -3.13038 -0.00000 -0.00000 -0.00000 -0.00000 -3.13038 D3 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13773 0.00000 -0.00000 0.00000 -0.00000 3.13773 D5 -2.88859 -0.00000 0.00000 0.00000 0.00000 -2.88859 D6 -0.81164 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.729898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565463 2.600277 2 9 0 -3.557371 -0.953301 1.730696 3 9 0 -6.923471 -0.956978 -1.511523 4 8 0 -0.782677 0.321557 -1.211039 5 7 0 -2.189109 1.986013 0.814460 6 7 0 1.564804 -1.041873 0.234385 7 7 0 -1.981121 2.728939 -0.293603 8 7 0 -3.804574 3.455142 0.809619 9 7 0 8.665354 0.763654 -1.745528 10 6 0 -1.503737 -0.182152 -0.113744 11 6 0 -0.863229 -1.543673 0.272804 12 6 0 -1.379957 0.813900 1.058779 13 6 0 -2.968527 -0.394375 -0.486965 14 6 0 -0.774301 -2.471396 -0.935565 15 6 0 0.493059 -1.361755 0.887432 16 6 0 -3.929557 -0.772189 0.443534 17 6 0 -3.407221 -0.214706 -1.795966 18 6 0 2.657876 -0.933082 1.062683 19 6 0 -5.260600 -0.967908 0.134765 20 6 0 -4.734064 -0.400668 -2.159108 21 6 0 -3.284859 2.422208 1.448335 22 6 0 2.398485 -1.180478 2.383468 23 6 0 -5.637344 -0.774457 -1.182097 24 6 0 3.955103 -0.572921 0.481195 25 6 0 -2.974947 3.596994 -0.248551 26 6 0 5.120980 -0.531409 1.253444 27 6 0 4.035293 -0.262172 -0.880182 28 6 0 6.332762 -0.187316 0.687115 29 6 0 5.242405 0.082553 -1.458135 30 6 0 6.399855 0.122190 -0.675547 31 6 0 7.649643 0.476246 -1.265679 32 1 0 -1.516939 -1.985104 1.025712 33 1 0 -0.337434 1.115223 1.143681 34 1 0 -1.704090 0.377415 1.998313 35 1 0 -0.100701 -2.048353 -1.676398 36 1 0 -1.755740 -2.607429 -1.386693 37 1 0 -0.394028 -3.445193 -0.632508 38 1 0 -1.025543 1.257971 -1.301446 39 1 0 -2.679310 0.072167 -2.539904 40 1 0 -5.971864 -1.256591 0.892891 41 1 0 -5.067173 -0.260413 -3.176401 42 1 0 -3.652503 1.968818 2.353574 43 1 0 3.073159 -1.159023 3.221759 44 1 0 -3.096776 4.356193 -1.002749 45 1 0 5.086783 -0.774393 2.305861 46 1 0 3.134903 -0.294446 -1.474992 47 1 0 7.228207 -0.158927 1.290654 48 1 0 5.295573 0.321781 -2.510333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432943 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519315 4.240047 6.279673 0.000000 5 N 4.941429 3.369154 6.040330 2.975082 0.000000 6 N 2.557700 5.336991 8.666384 3.075526 4.857617 7 N 5.852717 4.487900 6.284596 2.841381 1.350186 8 N 7.008694 4.510417 5.880648 4.799404 2.183596 9 N 9.328720 12.822912 15.685242 9.473459 11.219049 10 C 3.786996 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344649 2.384818 3.809203 12 C 3.543700 2.883679 6.361841 2.398171 1.445084 13 C 4.970024 2.361600 4.124055 2.411386 2.822667 14 C 3.954059 4.142347 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290327 16 C 5.209877 1.352076 3.580492 3.719777 3.282441 17 C 6.196917 3.606302 3.604982 2.741888 3.625091 18 C 2.533555 6.251076 9.921155 4.310607 5.663567 19 C 6.520472 2.334137 2.339984 4.850330 4.315286 20 C 7.351256 4.101291 2.349969 4.127215 4.584229 21 C 5.785959 3.398242 5.780931 4.212591 1.338929 22 C 1.710414 5.995827 10.105433 5.029551 5.790895 23 C 7.461950 3.583662 1.340134 4.976933 4.847345 24 C 3.971548 7.625170 11.066246 5.109825 6.664125 25 C 6.972313 4.996181 6.158296 4.057205 2.083937 26 C 4.692824 8.701698 12.365070 6.454022 7.743870 27 C 4.962943 8.058716 10.998903 4.864468 6.831496 28 C 6.063828 9.974494 13.459351 7.381831 8.795560 29 C 6.277198 9.416884 12.210324 6.034882 8.000953 30 C 6.748620 10.300148 13.393076 7.205226 8.914273 31 C 8.171461 11.688415 14.645485 8.433916 10.168944 32 H 2.788693 2.392694 6.060132 3.295888 4.033139 33 H 3.237568 3.871869 7.397297 2.524451 2.072525 34 H 3.184444 2.297188 6.429735 3.339470 2.055320 35 H 4.386370 4.975540 6.911474 2.509605 5.180919 36 H 4.820887 3.962339 5.426326 3.091385 5.112005 37 H 3.909505 4.669155 7.042550 3.830686 5.900342 38 H 5.131669 4.527004 6.303625 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329226 3.892925 40 H 6.938439 2.573651 2.603177 5.817622 4.982958 41 H 8.298650 5.180656 2.588989 4.749552 5.408942 42 H 5.648002 2.989282 5.847948 4.863726 2.123838 43 H 2.442647 6.799229 11.062432 6.058819 6.586182 44 H 7.925635 5.989541 6.567514 4.655827 3.121516 45 H 4.421967 8.665115 12.603649 6.929665 7.923555 46 H 4.891786 7.449635 10.080237 3.974490 6.227937 47 H 6.760980 10.823741 14.448498 8.406164 9.670231 48 H 7.097712 9.898827 12.326309 6.215568 8.357295 6 7 8 9 10 6 N 0.000000 7 N 5.203016 0.000000 8 N 7.027393 2.251544 0.000000 9 N 7.589321 10.923271 13.010457 0.000000 10 C 3.205660 2.955452 4.401859 10.342517 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577029 2.420270 3.594024 10.429522 1.543455 13 C 4.635805 3.281379 4.147154 11.758920 1.526415 14 C 2.980559 5.376989 6.881284 10.011427 2.539311 15 C 1.295157 4.924448 6.455866 8.845125 2.526066 16 C 5.504950 4.074023 4.244992 12.875658 2.557989 17 C 5.433927 3.599431 4.518268 12.112258 2.540509 18 C 1.375761 6.063843 7.815613 6.845053 4.389407 19 C 6.826532 4.960359 4.705190 14.158602 3.846192 20 C 6.768729 4.566536 4.954247 13.456266 3.829658 21 C 6.082167 2.197309 1.320991 12.480351 3.520679 22 C 2.309284 6.452224 7.902147 7.752542 4.739204 23 C 7.344989 5.141126 5.021502 14.396194 4.310326 24 C 2.448338 6.836764 8.749043 5.378772 5.505051 25 C 6.508582 1.320317 1.352083 12.073332 4.057656 26 C 3.734360 7.966370 9.785453 4.820125 6.773334 27 C 2.820197 6.744483 8.839535 4.820644 5.592377 28 C 4.865045 8.864931 10.772563 3.501868 7.877317 29 C 4.201632 7.780670 9.917908 3.501867 6.883886 30 C 5.055763 8.785316 10.837189 2.586275 7.929377 31 C 6.448267 9.938369 12.015814 1.159537 9.249043 32 H 3.318587 4.917140 5.905612 10.904794 2.132879 33 H 3.016354 2.715064 4.196175 9.461571 2.150479 34 H 3.976366 3.295344 3.911194 11.031359 2.194093 35 H 2.727270 5.317012 7.084307 9.206296 2.809466 36 H 4.013088 5.451831 6.765817 10.958657 2.750613 37 H 3.219391 6.383857 7.831104 10.051150 3.485399 38 H 3.789189 2.023024 4.123975 9.713652 1.926982 39 H 5.191365 3.548489 4.891834 11.393445 2.707934 40 H 7.568427 5.763527 5.186955 15.009690 4.704455 41 H 7.498484 5.174019 5.593555 13.844797 4.699369 42 H 6.385570 3.221622 2.148508 13.037816 3.915550 43 H 3.348621 7.281467 8.626248 7.722906 5.746985 44 H 7.238780 2.096552 2.144189 12.320948 4.891286 45 H 4.094740 8.305769 9.959113 5.620099 7.045579 46 H 2.438407 6.058898 8.211894 5.637256 4.835554 47 H 5.828330 9.780662 11.619602 3.483525 8.844191 48 H 4.828216 7.978632 10.180997 3.483619 7.226907 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839903 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399552 5.860718 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851078 5.816031 20 C 4.712114 4.804166 2.431712 4.633001 6.126004 21 C 4.793159 2.523303 3.431995 5.994434 5.376398 22 C 3.901999 4.473139 6.136951 4.769593 2.429328 23 C 5.049811 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542540 6.993273 5.289487 3.573938 25 C 5.581900 3.463916 3.998488 6.491547 6.156842 26 C 6.147934 6.641531 8.275743 6.581006 4.716046 27 C 5.192990 5.851704 7.016095 5.293008 4.108645 28 C 7.334416 7.786309 9.377383 7.639402 5.959997 29 C 6.551300 7.122177 8.281910 6.557170 5.490355 30 C 7.511782 8.000740 9.384508 7.633008 6.287705 31 C 8.883467 9.330102 10.682224 8.930868 7.696156 32 H 1.090444 2.802550 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443913 4.168686 2.625033 34 H 2.715696 1.085498 2.893279 4.193789 3.014338 35 H 2.153030 4.160551 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755685 3.736349 39 H 3.717582 3.897308 2.125057 3.559870 4.885355 40 H 5.154131 5.039847 3.415765 5.642132 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757814 6.230407 5.516155 43 H 4.933502 5.329273 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780207 7.212099 7.011036 45 H 6.334647 6.774704 8.534185 6.909339 4.843473 46 H 4.538769 5.294563 6.183692 4.506880 3.701288 47 H 8.271933 8.666063 10.353200 8.622279 6.853582 48 H 7.011178 7.585739 8.538281 6.864772 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410195 4.182556 6.835408 4.137862 4.804422 22 C 6.631301 7.218491 1.368562 7.985201 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714765 1.466507 9.230667 9.083089 25 C 4.525485 4.136472 7.346401 5.119519 4.767181 26 C 9.089892 9.062528 2.502921 10.450798 10.429981 27 C 8.090190 7.498796 2.474292 9.377730 8.863208 28 C 10.281858 10.051553 3.768555 11.632732 11.428961 29 C 9.405945 8.661324 3.750443 10.674920 10.012732 30 C 10.428279 9.876618 4.258809 11.739299 11.244488 31 C 11.771060 11.091117 5.685526 13.066032 12.446823 32 H 2.762394 3.830059 4.305484 3.980386 4.796188 33 H 4.117751 4.453519 3.629600 5.440120 5.704095 34 H 2.948157 4.200931 4.649683 4.234556 5.202914 35 H 4.558820 3.782808 4.044272 5.574247 4.941247 36 H 3.382797 2.935987 5.318166 4.157753 3.786401 37 H 4.561007 4.568262 4.300987 5.514452 5.516843 38 H 3.949658 2.843540 4.894629 4.995293 4.152083 39 H 3.343195 1.079627 6.517263 3.859880 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352332 4.695383 7.064581 4.016646 5.210426 43 H 7.543620 8.250129 2.210231 8.889184 9.512180 44 H 5.393102 4.649589 8.084458 5.858509 5.161938 45 H 9.206663 9.449145 2.733178 10.574471 10.794659 46 H 7.335910 6.550479 2.659925 8.574925 7.899364 47 H 11.206667 11.074415 4.641036 12.568247 12.452117 48 H 9.748082 8.748529 4.615037 10.958678 10.061755 21 22 23 24 25 21 C 0.000000 22 C 6.793690 0.000000 23 C 4.761515 8.800719 0.000000 24 C 7.894505 2.531961 9.737669 0.000000 25 C 2.087006 7.656731 5.202831 8.120733 0.000000 26 C 8.911788 3.018315 11.033243 1.399057 9.211065 27 C 8.137108 3.764816 9.690897 1.398694 8.027177 28 C 9.994384 4.398013 12.129391 2.417511 10.091081 29 C 9.307835 4.943788 10.916940 2.418221 9.018828 30 C 10.178146 5.202450 12.081172 2.792498 10.007172 31 C 11.433109 6.605730 13.345983 4.219235 11.120050 32 H 4.767447 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780551 6.088446 4.659892 3.879944 34 H 2.642439 4.405280 5.187707 5.935592 4.126641 35 H 6.315752 4.845787 5.702767 4.825107 6.493840 36 H 5.972674 5.788600 4.297498 6.343655 6.424694 37 H 6.863907 4.692886 5.909927 5.329655 7.510057 38 H 3.744497 5.590044 5.041202 5.597929 3.221768 39 H 4.668558 7.182808 3.363090 7.318376 4.214511 40 H 4.589344 8.502374 2.156370 9.958994 5.817361 41 H 5.635715 9.353861 2.136957 9.740490 5.275349 42 H 1.077117 6.821540 4.895520 8.236620 3.143421 43 H 7.509636 1.076279 9.768044 2.938032 8.440517 44 H 3.127857 8.504063 5.728020 8.730822 1.077052 45 H 9.002111 2.719903 11.277089 2.156547 9.519744 46 H 7.559061 4.026795 8.790251 2.139380 7.346953 47 H 10.826434 5.056087 13.115478 3.397032 10.980912 48 H 9.680220 5.882107 11.067728 3.398028 9.178462 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117860 8.060056 7.492225 8.367234 33 H 5.702432 5.011386 6.811504 6.242633 7.048885 34 H 6.925487 6.452544 8.162668 7.764520 8.537482 35 H 6.176653 4.575025 7.102049 5.756490 6.926052 36 H 7.653069 6.268401 8.693762 7.497676 8.629617 37 H 6.516308 5.460023 7.589788 6.700450 7.673651 38 H 6.892683 5.300977 7.758085 6.379132 7.537791 39 H 8.694730 6.924764 9.575930 7.995243 9.268742 40 H 11.122368 10.211555 12.352713 11.536050 12.546731 41 H 11.112850 9.387626 12.037052 10.457412 11.742802 42 H 9.188875 8.633464 10.350436 9.859336 10.659996 43 H 2.908907 4.307664 4.241892 5.305521 5.281800 44 H 9.823980 8.497690 10.602609 9.381541 10.402877 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367002 3.319213 0.000000 34 H 9.907357 2.561733 1.772711 0.000000 35 H 8.161502 3.051414 4.244655 4.686011 0.000000 36 H 9.898733 2.502801 4.719377 4.513339 1.770776 37 H 8.971022 2.478403 4.894430 4.821806 1.768307 38 H 8.710409 4.021775 2.544114 3.481984 3.453650 39 H 10.415095 4.277510 4.487889 4.651843 3.448401 40 H 13.899913 4.516053 6.118430 4.701684 6.457451 41 H 12.880642 5.765109 6.551787 6.204419 5.487493 42 H 11.960989 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155000 4.595949 5.165226 5.903917 44 H 11.428414 6.842704 4.767077 5.174613 7.102709 45 H 4.570366 6.834745 5.860328 6.894723 6.662684 46 H 4.584829 5.545402 4.571843 5.994256 3.685904 47 H 2.667563 8.937712 7.673590 8.976323 8.129343 48 H 2.667334 8.014714 6.761075 8.326239 5.952542 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059920 4.607874 2.382196 0.000000 40 H 4.979655 6.182967 5.966928 4.938683 0.000000 41 H 4.435891 6.201008 4.706987 2.493517 4.286020 42 H 6.207201 6.988981 4.556906 5.337651 4.232764 43 H 6.830372 5.665981 6.565105 8.234288 9.340534 44 H 7.101959 8.264596 3.738744 4.570558 6.585053 45 H 7.988435 6.768048 7.382662 9.192949 11.158972 46 H 5.410737 4.805241 4.444033 5.922290 9.458636 47 H 9.688893 8.520362 8.766468 10.624758 13.251602 48 H 7.717762 7.077279 6.503411 7.978843 11.875534 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392736 7.468042 0.000000 44 H 5.469943 4.156116 9.291511 0.000000 45 H 11.550853 9.159836 2.245327 10.209821 0.000000 46 H 8.376754 8.114750 4.776063 7.790076 4.281943 47 H 13.082097 11.137636 4.689753 11.500056 2.448497 48 H 10.400438 10.316897 6.323669 9.432964 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900274 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089262102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691090468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 43. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 43. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000656 -0.000003338 -0.000002020 2 9 0.000000405 -0.000003369 -0.000000818 3 9 0.000000147 -0.000000036 -0.000000524 4 8 -0.000000186 0.000001323 0.000000634 5 7 -0.000000548 -0.000001768 0.000003074 6 7 0.000000302 0.000000141 -0.000001380 7 7 -0.000000930 -0.000000260 0.000003830 8 7 -0.000001017 -0.000002379 0.000004982 9 7 -0.000000459 0.000004889 0.000000413 10 6 0.000000063 -0.000000325 -0.000000013 11 6 0.000000429 -0.000000573 -0.000001848 12 6 -0.000000163 -0.000001840 0.000001352 13 6 0.000000038 -0.000000241 -0.000000129 14 6 0.000000633 0.000000994 -0.000003111 15 6 0.000000501 -0.000000984 -0.000001754 16 6 0.000000194 -0.000001792 -0.000000539 17 6 -0.000000152 0.000001386 0.000000107 18 6 0.000000294 -0.000000682 -0.000001397 19 6 0.000000284 -0.000001740 -0.000000699 20 6 -0.000000109 0.000001469 0.000000033 21 6 -0.000000592 -0.000002824 0.000003725 22 6 0.000000535 -0.000002427 -0.000001636 23 6 0.000000076 -0.000000090 -0.000000439 24 6 0.000000216 0.000000522 -0.000000975 25 6 -0.000001077 -0.000000347 0.000005326 26 6 0.000000208 -0.000000159 -0.000001030 27 6 -0.000000043 0.000002358 -0.000000580 28 6 0.000000062 0.000000937 -0.000000562 29 6 -0.000000274 0.000003476 -0.000000257 30 6 -0.000000183 0.000002789 -0.000000260 31 6 -0.000000089 0.000003997 0.000000004 32 1 0.000000642 -0.000001818 -0.000002384 33 1 -0.000000255 -0.000001626 0.000001659 34 1 0.000000034 -0.000003194 0.000000778 35 1 0.000000433 0.000002210 -0.000002598 36 1 0.000000623 0.000001330 -0.000003194 37 1 0.000000936 0.000000728 -0.000004440 38 1 -0.000000530 0.000001442 0.000001921 39 1 -0.000000274 0.000002591 0.000000474 40 1 0.000000421 -0.000002969 -0.000001022 41 1 -0.000000233 0.000002737 0.000000233 42 1 -0.000000385 -0.000004224 0.000003062 43 1 0.000000603 -0.000003387 -0.000001684 44 1 -0.000001405 0.000000410 0.000006214 45 1 0.000000404 -0.000001559 -0.000001356 46 1 -0.000000057 0.000002881 -0.000000534 47 1 0.000000153 0.000000434 -0.000000714 48 1 -0.000000330 0.000004911 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000034 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= -1.00D-11 DEPred=-4.73D-12 R= 2.12D+00 Trust test= 2.12D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00099 0.00243 0.00350 0.00380 0.00611 Eigenvalues --- 0.00822 0.01006 0.01331 0.01383 0.01605 Eigenvalues --- 0.01743 0.01858 0.01931 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02199 0.02225 0.02230 Eigenvalues --- 0.02232 0.02244 0.02256 0.02264 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02476 Eigenvalues --- 0.02516 0.02545 0.03262 0.03561 0.04028 Eigenvalues --- 0.04948 0.05168 0.05199 0.05467 0.05603 Eigenvalues --- 0.05674 0.05749 0.05993 0.06303 0.06559 Eigenvalues --- 0.07672 0.08225 0.08548 0.09341 0.12673 Eigenvalues --- 0.14943 0.15434 0.15579 0.15975 0.15992 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16025 0.16035 0.16068 0.16530 0.17168 Eigenvalues --- 0.17970 0.19582 0.20165 0.21986 0.22164 Eigenvalues --- 0.22826 0.22855 0.23122 0.23960 0.24025 Eigenvalues --- 0.24335 0.24571 0.24735 0.24988 0.25061 Eigenvalues --- 0.25187 0.25776 0.25960 0.26628 0.27602 Eigenvalues --- 0.28509 0.29465 0.29573 0.30304 0.31699 Eigenvalues --- 0.32813 0.33515 0.34466 0.34940 0.34977 Eigenvalues --- 0.34999 0.35053 0.35221 0.35484 0.35895 Eigenvalues --- 0.35935 0.35939 0.35972 0.36016 0.36063 Eigenvalues --- 0.36150 0.36302 0.36439 0.36563 0.36610 Eigenvalues --- 0.37586 0.41408 0.42167 0.42923 0.43071 Eigenvalues --- 0.43624 0.44983 0.45687 0.46342 0.46963 Eigenvalues --- 0.47144 0.47402 0.48054 0.48164 0.48394 Eigenvalues --- 0.48534 0.49542 0.49942 0.51028 0.52470 Eigenvalues --- 0.53416 0.53728 0.55855 0.57408 0.61557 Eigenvalues --- 0.65528 0.66822 1.28462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.10201794D-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: 0.43514 0.56486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000692 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 3.29451 0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 -0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.811104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565472 2.600273 2 9 0 -3.557369 -0.953299 1.730697 3 9 0 -6.923475 -0.956974 -1.511517 4 8 0 -0.782678 0.321554 -1.211043 5 7 0 -2.189105 1.986012 0.814460 6 7 0 1.564803 -1.041874 0.234383 7 7 0 -1.981119 2.728937 -0.293604 8 7 0 -3.804567 3.455144 0.809623 9 7 0 8.665353 0.763662 -1.745522 10 6 0 -1.503737 -0.182154 -0.113747 11 6 0 -0.863230 -1.543675 0.272800 12 6 0 -1.379954 0.813898 1.058777 13 6 0 -2.968528 -0.394375 -0.486965 14 6 0 -0.774302 -2.471397 -0.935569 15 6 0 0.493059 -1.361759 0.887429 16 6 0 -3.929557 -0.772187 0.443535 17 6 0 -3.407224 -0.214706 -1.795966 18 6 0 2.657874 -0.933084 1.062681 19 6 0 -5.260601 -0.967905 0.134769 20 6 0 -4.734068 -0.400667 -2.159106 21 6 0 -3.284852 2.422209 1.448339 22 6 0 2.398483 -1.180483 2.383466 23 6 0 -5.637346 -0.774454 -1.182093 24 6 0 3.955102 -0.572922 0.481195 25 6 0 -2.974942 3.596995 -0.248549 26 6 0 5.120976 -0.531398 1.253447 27 6 0 4.035295 -0.262181 -0.880184 28 6 0 6.332758 -0.187303 0.687120 29 6 0 5.242407 0.082545 -1.458136 30 6 0 6.399855 0.122194 -0.675544 31 6 0 7.649642 0.476251 -1.265674 32 1 0 -1.516940 -1.985107 1.025708 33 1 0 -0.337431 1.115219 1.143677 34 1 0 -1.704086 0.377412 1.998311 35 1 0 -0.100702 -2.048355 -1.676402 36 1 0 -1.755742 -2.607429 -1.386698 37 1 0 -0.394031 -3.445196 -0.632513 38 1 0 -1.025543 1.257968 -1.301450 39 1 0 -2.679314 0.072165 -2.539906 40 1 0 -5.971864 -1.256587 0.892895 41 1 0 -5.067178 -0.260412 -3.176398 42 1 0 -3.652493 1.968820 2.353579 43 1 0 3.073157 -1.159030 3.221757 44 1 0 -3.096773 4.356194 -1.002747 45 1 0 5.086776 -0.774373 2.305866 46 1 0 3.134907 -0.294464 -1.474997 47 1 0 7.228201 -0.158905 1.290662 48 1 0 5.295577 0.321766 -2.510335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432941 0.000000 3 F 8.723521 4.673610 0.000000 4 O 4.519317 4.240047 6.279673 0.000000 5 N 4.941430 3.369153 6.040330 2.975083 0.000000 6 N 2.557700 5.336989 8.666385 3.075526 4.857613 7 N 5.852719 4.487898 6.284595 2.841381 1.350186 8 N 7.008694 4.510417 5.880652 4.799405 2.183596 9 N 9.328720 12.822909 15.685245 9.473459 11.219042 10 C 3.786996 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543701 2.883679 6.361841 2.398171 1.445084 13 C 4.970024 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142349 6.359050 2.806516 4.993272 15 C 1.743381 4.157392 7.805367 2.977353 4.290325 16 C 5.209875 1.352076 3.580492 3.719777 3.282441 17 C 6.196917 3.606302 3.604981 2.741888 3.625093 18 C 2.533555 6.251073 9.921155 4.310608 5.663563 19 C 6.520470 2.334137 2.339984 4.850330 4.315286 20 C 7.351255 4.101291 2.349969 4.127215 4.584230 21 C 5.785958 3.398242 5.780934 4.212592 1.338929 22 C 1.710414 5.995824 10.105432 5.029553 5.790893 23 C 7.461949 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625167 11.066247 5.109826 6.664119 25 C 6.972315 4.996180 6.158297 4.057207 2.083937 26 C 4.692823 8.701692 12.365069 6.454020 7.743858 27 C 4.962943 8.058716 10.998907 4.864471 6.831496 28 C 6.063827 9.974489 13.459350 7.381829 8.795548 29 C 6.277198 9.416883 12.210329 6.034885 8.000952 30 C 6.748620 10.300145 13.393079 7.205226 8.914267 31 C 8.171461 11.688412 14.645488 8.433917 10.168937 32 H 2.788692 2.392695 6.060131 3.295888 4.033140 33 H 3.237571 3.871869 7.397298 2.524451 2.072525 34 H 3.184443 2.297188 6.429736 3.339470 2.055320 35 H 4.386369 4.975542 6.911478 2.509605 5.180920 36 H 4.820886 3.962343 5.426329 3.091383 5.112005 37 H 3.909504 4.669157 7.042552 3.830685 5.900342 38 H 5.131672 4.527004 6.303625 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329227 3.892927 40 H 6.938436 2.573651 2.603177 5.817622 4.982957 41 H 8.298649 5.180656 2.588989 4.749552 5.408944 42 H 5.647999 2.989283 5.847953 4.863728 2.123838 43 H 2.442647 6.799225 11.062430 6.058821 6.586180 44 H 7.925637 5.989539 6.567514 4.655829 3.121516 45 H 4.421966 8.665108 12.603646 6.929662 7.923539 46 H 4.891787 7.449638 10.080243 3.974497 6.227944 47 H 6.760980 10.823734 14.448496 8.406162 9.670216 48 H 7.097712 9.898828 12.326315 6.215573 8.357298 6 7 8 9 10 6 N 0.000000 7 N 5.203014 0.000000 8 N 7.027390 2.251544 0.000000 9 N 7.589322 10.923266 13.010448 0.000000 10 C 3.205659 2.955452 4.401860 10.342516 0.000000 11 C 2.479642 4.452607 5.824761 10.009562 1.553514 12 C 3.577025 2.420271 3.594024 10.429516 1.543455 13 C 4.635805 3.281379 4.147156 11.758920 1.526415 14 C 2.980560 5.376989 6.881286 10.011430 2.539311 15 C 1.295157 4.924448 6.455865 8.845125 2.526066 16 C 5.504949 4.074022 4.244994 12.875658 2.557989 17 C 5.433928 3.599431 4.518272 12.112261 2.540509 18 C 1.375761 6.063841 7.815609 6.845053 4.389406 19 C 6.826531 4.960358 4.705192 14.158602 3.846192 20 C 6.768730 4.566536 4.954251 13.456270 3.829658 21 C 6.082163 2.197309 1.320991 12.480342 3.520681 22 C 2.309284 6.452224 7.902143 7.752542 4.739204 23 C 7.344989 5.141125 5.021506 14.396196 4.310326 24 C 2.448339 6.836761 8.749037 5.378772 5.505050 25 C 6.508580 1.320317 1.352083 12.073325 4.057657 26 C 3.734360 7.966361 9.785439 4.820125 6.773331 27 C 2.820197 6.744487 8.839536 4.820644 5.592379 28 C 4.865045 8.864922 10.772548 3.501868 7.877314 29 C 4.201632 7.780671 9.917908 3.501867 6.883887 30 C 5.055764 8.785312 10.837182 2.586275 7.929376 31 C 6.448267 9.938364 12.015805 1.159537 9.249042 32 H 3.318587 4.917139 5.905613 10.904794 2.132878 33 H 3.016349 2.715064 4.196174 9.461563 2.150479 34 H 3.976361 3.295344 3.911193 11.031352 2.194093 35 H 2.727271 5.317012 7.084309 9.206299 2.809466 36 H 4.013089 5.451831 6.765819 10.958660 2.750612 37 H 3.219393 6.383857 7.831105 10.051155 3.485399 38 H 3.789189 2.023024 4.123977 9.713651 1.926982 39 H 5.191367 3.548491 4.891839 11.393449 2.707934 40 H 7.568427 5.763526 5.186956 15.009689 4.704455 41 H 7.498485 5.174019 5.593560 13.844803 4.699369 42 H 6.385565 3.221622 2.148508 13.037805 3.915551 43 H 3.348621 7.281467 8.626244 7.722906 5.746984 44 H 7.238779 2.096552 2.144189 12.320942 4.891287 45 H 4.094740 8.305756 9.959094 5.620099 7.045574 46 H 2.438407 6.058908 8.211903 5.637256 4.835559 47 H 5.828331 9.780649 11.619583 3.483526 8.844187 48 H 4.828216 7.978638 10.181002 3.483619 7.226910 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054487 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839906 4.483766 17 C 3.538058 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399548 5.860718 4.259020 2.213798 19 C 4.437052 4.368985 2.443172 4.851081 5.816031 20 C 4.712114 4.804167 2.431713 4.633002 6.126004 21 C 4.793160 2.523303 3.431998 5.994436 5.376396 22 C 3.901999 4.473136 6.136950 4.769594 2.429327 23 C 5.049812 5.066532 2.783928 5.156509 6.496900 24 C 4.919564 5.542535 6.993273 5.289489 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147934 6.641521 8.275741 6.581010 4.716046 27 C 5.192990 5.851704 7.016098 5.293008 4.108645 28 C 7.334416 7.786300 9.377381 7.639406 5.959997 29 C 6.551300 7.122176 8.281912 6.557171 5.490355 30 C 7.511783 8.000734 9.384508 7.633011 6.287705 31 C 8.883468 9.330096 10.682225 8.930871 7.696157 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168685 2.625032 34 H 2.715695 1.085498 2.893280 4.193789 3.014335 35 H 2.153030 4.160550 3.517788 1.086985 2.719778 36 H 2.163812 4.222208 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736350 39 H 3.717581 3.897309 2.125057 3.559870 4.885356 40 H 5.154132 5.039847 3.415765 5.642135 6.465780 41 H 5.587210 5.717208 3.413990 5.323397 6.974517 42 H 4.944416 2.859159 3.757817 6.230410 5.516153 43 H 4.933502 5.329271 7.130307 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334648 6.774691 8.534180 6.909345 4.843473 46 H 4.538769 5.294567 6.183697 4.506877 3.701288 47 H 8.271934 8.666051 10.353197 8.622284 6.853583 48 H 7.011178 7.585741 8.538285 6.864771 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618420 6.743393 0.000000 19 C 1.380333 2.780297 7.972734 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410197 4.182560 6.835402 4.137865 4.804427 22 C 6.631299 7.218491 1.368563 7.985199 8.492135 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887266 7.714767 1.466507 9.230666 9.083090 25 C 4.525485 4.136475 7.346398 5.119519 4.767184 26 C 9.089889 9.062528 2.502921 10.450795 10.429981 27 C 8.090192 7.498800 2.474292 9.377732 8.863213 28 C 10.281855 10.051553 3.768555 11.632730 11.428962 29 C 9.405947 8.661328 3.750443 10.674922 10.012737 30 C 10.428279 9.876621 4.258809 11.739299 11.244490 31 C 11.771060 11.091119 5.685527 13.066033 12.446826 32 H 2.762394 3.830057 4.305484 3.980385 4.796186 33 H 4.117751 4.453519 3.629595 5.440120 5.704095 34 H 2.948157 4.200931 4.649677 4.234556 5.202914 35 H 4.558823 3.782810 4.044273 5.574250 4.941250 36 H 3.382801 2.935987 5.318166 4.157757 3.786402 37 H 4.561009 4.568262 4.300990 5.514453 5.516844 38 H 3.949658 2.843540 4.894629 4.995292 4.152084 39 H 3.343195 1.079627 6.517264 3.859879 2.142566 40 H 2.146529 3.859128 8.637469 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352335 4.695388 7.064574 4.016651 5.210432 43 H 7.543617 8.250129 2.210231 8.889181 9.512180 44 H 5.393102 4.649592 8.084456 5.858508 5.161940 45 H 9.206658 9.449143 2.733178 10.574466 10.794657 46 H 7.335914 6.550485 2.659926 8.574930 7.899370 47 H 11.206663 11.074414 4.641036 12.568243 12.452117 48 H 9.748086 8.748535 4.615037 10.958682 10.061761 21 22 23 24 25 21 C 0.000000 22 C 6.793685 0.000000 23 C 4.761519 8.800717 0.000000 24 C 7.894498 2.531961 9.737669 0.000000 25 C 2.087006 7.656729 5.202832 8.120729 0.000000 26 C 8.911774 3.018314 11.033242 1.399057 9.211054 27 C 8.137107 3.764817 9.690901 1.398694 8.027180 28 C 9.994370 4.398013 12.129390 2.417511 10.091069 29 C 9.307833 4.943788 10.916944 2.418221 9.018829 30 C 10.178138 5.202449 12.081174 2.792498 10.007167 31 C 11.433100 6.605730 13.345985 4.219235 11.120044 32 H 4.767448 4.221548 4.828852 5.677500 5.908414 33 H 3.238570 3.780549 6.088446 4.659886 3.879945 34 H 2.642439 4.405276 5.187707 5.935586 4.126641 35 H 6.315754 4.845787 5.702770 4.825108 6.493842 36 H 5.972677 5.788601 4.297501 6.343657 6.424695 37 H 6.863908 4.692887 5.909928 5.329658 7.510058 38 H 3.744498 5.590046 5.041201 5.597929 3.221769 39 H 4.668562 7.182809 3.363090 7.318378 4.214515 40 H 4.589345 8.502371 2.156370 9.958993 5.817361 41 H 5.635720 9.353861 2.136957 9.740492 5.275352 42 H 1.077117 6.821534 4.895526 8.236612 3.143421 43 H 7.509631 1.076279 9.768043 2.938032 8.440515 44 H 3.127857 8.504062 5.728021 8.730819 1.077052 45 H 9.002091 2.719902 11.277086 2.156547 9.519727 46 H 7.559068 4.026796 8.790256 2.139380 7.346964 47 H 10.826416 5.056087 13.115476 3.397032 10.980896 48 H 9.680223 5.882108 11.067734 3.398028 9.178468 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799049 6.117860 8.060056 7.492225 8.367234 33 H 5.702420 5.011384 6.811492 6.242630 7.048878 34 H 6.925476 6.452542 8.162658 7.764517 8.537475 35 H 6.176657 4.575024 7.102053 5.756491 6.926055 36 H 7.653072 6.268401 8.693766 7.497676 8.629619 37 H 6.516315 5.460023 7.589795 6.700450 7.673656 38 H 6.892679 5.300981 7.758081 6.379136 7.537790 39 H 8.694730 6.924769 9.575932 7.995248 9.268746 40 H 11.122364 10.211556 12.352710 11.536051 12.546731 41 H 11.112851 9.387631 12.037054 10.457418 11.742806 42 H 9.188859 8.633462 10.350420 9.859333 10.659986 43 H 2.908906 4.307665 4.241892 5.305521 5.281800 44 H 9.823969 8.497694 10.602598 9.381544 10.402872 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366994 3.319214 0.000000 34 H 9.907351 2.561733 1.772711 0.000000 35 H 8.161505 3.051414 4.244653 4.686010 0.000000 36 H 9.898736 2.502801 4.719376 4.513339 1.770776 37 H 8.971027 2.478403 4.894429 4.821806 1.768307 38 H 8.710408 4.021774 2.544115 3.481984 3.453649 39 H 10.415099 4.277508 4.487890 4.651844 3.448403 40 H 13.899913 4.516052 6.118430 4.701684 6.457455 41 H 12.880647 5.765107 6.551788 6.204420 5.487496 42 H 11.960979 4.685869 3.630721 2.540686 6.707731 43 H 6.614787 5.155000 4.595948 5.165222 5.903917 44 H 11.428409 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834746 5.860313 6.894709 6.662689 46 H 4.584829 5.545401 4.571847 5.994258 3.685900 47 H 2.667563 8.937712 7.673576 8.976310 8.129348 48 H 2.667334 8.014715 6.761075 8.326239 5.952541 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934686 4.792289 0.000000 39 H 3.059918 4.607873 2.382196 0.000000 40 H 4.979659 6.182969 5.966927 4.938683 0.000000 41 H 4.435891 6.201008 4.706987 2.493517 4.286020 42 H 6.207205 6.988983 4.556907 5.337655 4.232768 43 H 6.830372 5.665981 6.565107 8.234289 9.340531 44 H 7.101960 8.264597 3.738745 4.570562 6.585052 45 H 7.988440 6.768059 7.382655 9.192948 11.158967 46 H 5.410734 4.805236 4.444042 5.922298 9.458640 47 H 9.688898 8.520371 8.766463 10.624758 13.251597 48 H 7.717761 7.077277 6.503418 7.978851 11.875538 41 42 43 44 45 41 H 0.000000 42 H 6.127924 0.000000 43 H 10.392736 7.468035 0.000000 44 H 5.469946 4.156116 9.291510 0.000000 45 H 11.550852 9.159815 2.245324 10.209805 0.000000 46 H 8.376761 8.114755 4.776064 7.790088 4.281943 47 H 13.082098 11.137616 4.689752 11.500040 2.448497 48 H 10.400445 10.316898 6.323669 9.432972 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900274 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089346087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691174488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3310 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3105 589. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000667 -0.000003265 -0.000002018 2 9 0.000000410 -0.000003377 -0.000000820 3 9 0.000000131 -0.000000039 -0.000000535 4 8 -0.000000238 0.000001367 0.000000637 5 7 -0.000000594 -0.000001723 0.000003010 6 7 0.000000280 0.000000136 -0.000001404 7 7 -0.000000844 -0.000000199 0.000003927 8 7 -0.000001022 -0.000002291 0.000005108 9 7 -0.000000404 0.000004891 0.000000385 10 6 0.000000029 -0.000000293 0.000000017 11 6 0.000000458 -0.000000634 -0.000001859 12 6 -0.000000163 -0.000001844 0.000001339 13 6 0.000000053 -0.000000235 -0.000000136 14 6 0.000000622 0.000001019 -0.000003108 15 6 0.000000462 -0.000001023 -0.000001740 16 6 0.000000234 -0.000001762 -0.000000564 17 6 -0.000000127 0.000001389 0.000000141 18 6 0.000000333 -0.000000655 -0.000001364 19 6 0.000000267 -0.000001750 -0.000000699 20 6 -0.000000099 0.000001477 0.000000018 21 6 -0.000000617 -0.000002894 0.000003667 22 6 0.000000520 -0.000002465 -0.000001630 23 6 0.000000088 -0.000000101 -0.000000408 24 6 0.000000201 0.000000528 -0.000000982 25 6 -0.000001073 -0.000000528 0.000005208 26 6 0.000000246 -0.000000163 -0.000001024 27 6 -0.000000024 0.000002374 -0.000000584 28 6 0.000000091 0.000000953 -0.000000700 29 6 -0.000000154 0.000003508 -0.000000209 30 6 -0.000000117 0.000002798 -0.000000283 31 6 -0.000000328 0.000003947 0.000000117 32 1 0.000000650 -0.000001826 -0.000002386 33 1 -0.000000258 -0.000001634 0.000001654 34 1 0.000000034 -0.000003179 0.000000785 35 1 0.000000426 0.000002202 -0.000002593 36 1 0.000000625 0.000001327 -0.000003197 37 1 0.000000937 0.000000723 -0.000004438 38 1 -0.000000518 0.000001437 0.000001905 39 1 -0.000000275 0.000002598 0.000000468 40 1 0.000000424 -0.000002973 -0.000001023 41 1 -0.000000231 0.000002738 0.000000232 42 1 -0.000000397 -0.000004226 0.000003060 43 1 0.000000598 -0.000003400 -0.000001687 44 1 -0.000001413 0.000000426 0.000006217 45 1 0.000000406 -0.000001590 -0.000001355 46 1 -0.000000078 0.000002905 -0.000000535 47 1 0.000000133 0.000000400 -0.000000720 48 1 -0.000000349 0.000004926 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000016 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= 4.09D-11 DEPred=-3.81D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00250 0.00342 0.00369 0.00624 Eigenvalues --- 0.00826 0.01006 0.01324 0.01399 0.01605 Eigenvalues --- 0.01754 0.01857 0.01928 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02200 0.02225 0.02230 Eigenvalues --- 0.02231 0.02244 0.02256 0.02265 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02477 Eigenvalues --- 0.02519 0.02546 0.03258 0.03563 0.04005 Eigenvalues --- 0.04950 0.05167 0.05206 0.05484 0.05604 Eigenvalues --- 0.05675 0.05747 0.05998 0.06323 0.06559 Eigenvalues --- 0.07691 0.08204 0.08563 0.09319 0.12684 Eigenvalues --- 0.14954 0.15422 0.15577 0.15975 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16015 Eigenvalues --- 0.16022 0.16036 0.16068 0.16551 0.17171 Eigenvalues --- 0.17922 0.19520 0.20099 0.21921 0.22142 Eigenvalues --- 0.22722 0.22847 0.23122 0.23951 0.24038 Eigenvalues --- 0.24332 0.24540 0.24734 0.24983 0.25066 Eigenvalues --- 0.25180 0.25801 0.25967 0.26650 0.27503 Eigenvalues --- 0.28473 0.29418 0.29527 0.30187 0.31662 Eigenvalues --- 0.32795 0.33487 0.34446 0.34930 0.34978 Eigenvalues --- 0.35000 0.35044 0.35219 0.35467 0.35903 Eigenvalues --- 0.35933 0.35938 0.35967 0.36014 0.36060 Eigenvalues --- 0.36150 0.36304 0.36447 0.36565 0.36622 Eigenvalues --- 0.37494 0.41453 0.42174 0.42927 0.43104 Eigenvalues --- 0.43612 0.44950 0.45529 0.46306 0.46923 Eigenvalues --- 0.47135 0.47404 0.48079 0.48175 0.48383 Eigenvalues --- 0.48555 0.49528 0.49947 0.51044 0.52348 Eigenvalues --- 0.53426 0.53726 0.55846 0.57406 0.61428 Eigenvalues --- 0.65525 0.66733 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.48700376D-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= 1.00255161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 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2.07530 A40 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21582 -0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A58 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A59 2.25141 0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08427 A65 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10892 -0.00000 0.00000 -0.00000 -0.00000 2.10892 A73 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 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3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D30 -0.92434 0.00000 0.00000 -0.00000 -0.00000 -0.92434 D31 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D32 -3.00356 0.00000 0.00000 -0.00000 -0.00000 -3.00356 D33 -2.98551 -0.00000 0.00000 -0.00000 -0.00000 -2.98551 D34 -0.83102 -0.00000 0.00000 -0.00000 -0.00000 -0.83102 D35 1.21846 -0.00000 0.00000 -0.00000 -0.00000 1.21846 D36 1.17052 -0.00000 0.00000 -0.00000 -0.00000 1.17052 D37 -2.95818 -0.00000 0.00000 -0.00000 -0.00000 -2.95818 D38 -0.90870 0.00000 0.00000 -0.00000 -0.00000 -0.90870 D39 1.28806 0.00000 0.00000 -0.00000 -0.00000 1.28806 D40 -0.79410 -0.00000 0.00000 -0.00000 -0.00000 -0.79410 D41 -2.89820 -0.00000 0.00000 -0.00000 -0.00000 -2.89820 D42 -2.94946 0.00000 0.00000 -0.00000 -0.00000 -2.94946 D43 1.25155 0.00000 0.00000 0.00000 0.00000 1.25155 D44 -0.85254 0.00000 0.00000 -0.00000 -0.00000 -0.85254 D45 -0.83359 -0.00000 0.00000 -0.00000 -0.00000 -0.83359 D46 -2.91575 -0.00000 0.00000 0.00000 0.00000 -2.91575 D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03968 -0.00000 0.00000 -0.00000 -0.00000 -3.03968 D49 0.10174 -0.00000 0.00000 -0.00000 -0.00000 0.10174 D50 1.18416 0.00000 0.00000 -0.00000 -0.00000 1.18416 D51 -1.95760 0.00000 0.00000 -0.00000 -0.00000 -1.95760 D52 -0.93727 -0.00000 0.00000 -0.00000 -0.00000 -0.93727 D53 2.20415 -0.00000 0.00000 -0.00000 -0.00000 2.20415 D54 1.12656 0.00000 0.00000 -0.00000 -0.00000 1.12655 D55 -0.97278 0.00000 0.00000 -0.00000 -0.00000 -0.97279 D56 -3.06697 0.00000 0.00000 -0.00000 -0.00000 -3.06697 D57 -1.04194 -0.00000 0.00000 -0.00000 -0.00000 -1.04194 D58 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D59 1.04772 -0.00000 0.00000 -0.00000 -0.00000 1.04771 D60 -3.11314 -0.00000 0.00000 -0.00000 -0.00000 -3.11315 D61 1.07070 -0.00000 0.00000 -0.00000 -0.00000 1.07070 D62 -1.02349 -0.00000 0.00000 -0.00000 -0.00000 -1.02349 D63 1.84526 0.00000 0.00000 0.00000 0.00000 1.84526 D64 -1.29013 -0.00000 0.00000 0.00000 0.00000 -1.29013 D65 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0.00000 -0.00000 -0.00000 3.13584 D84 -0.00569 -0.00000 0.00000 -0.00000 -0.00000 -0.00569 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D87 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.06755 0.00000 0.00000 0.00005 0.00005 -3.06750 D90 0.07377 0.00000 0.00000 0.00005 0.00005 0.07381 D91 0.07626 0.00000 0.00000 0.00005 0.00005 0.07631 D92 -3.06562 0.00000 0.00000 0.00005 0.00005 -3.06557 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D95 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D102 0.00772 -0.00000 0.00000 0.00001 0.00001 0.00772 D103 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D104 -3.13360 0.00000 0.00000 0.00001 0.00001 -3.13359 D105 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D106 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D112 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 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 0.000030 0.000004 NO Predicted change in Energy=-5.993841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746126 -1.565460 2.600285 2 9 0 -3.557373 -0.953293 1.730699 3 9 0 -6.923468 -0.956986 -1.511525 4 8 0 -0.782675 0.321551 -1.211038 5 7 0 -2.189108 1.986017 0.814453 6 7 0 1.564803 -1.041872 0.234392 7 7 0 -1.981115 2.728940 -0.293612 8 7 0 -3.804576 3.455143 0.809598 9 7 0 8.665347 0.763663 -1.745534 10 6 0 -1.503736 -0.182153 -0.113742 11 6 0 -0.863230 -1.543672 0.272813 12 6 0 -1.379957 0.813905 1.058778 13 6 0 -2.968526 -0.394377 -0.486963 14 6 0 -0.774302 -2.471401 -0.935551 15 6 0 0.493059 -1.361752 0.887441 16 6 0 -3.929557 -0.772186 0.443535 17 6 0 -3.407218 -0.214713 -1.795967 18 6 0 2.657876 -0.933082 1.062687 19 6 0 -5.260599 -0.967908 0.134766 20 6 0 -4.734060 -0.400678 -2.159110 21 6 0 -3.284862 2.422212 1.448321 22 6 0 2.398487 -1.180476 2.383474 23 6 0 -5.637341 -0.774463 -1.182098 24 6 0 3.955102 -0.572921 0.481198 25 6 0 -2.974942 3.596994 -0.248567 26 6 0 5.120989 -0.531453 1.253434 27 6 0 4.035281 -0.262127 -0.880170 28 6 0 6.332769 -0.187358 0.687103 29 6 0 5.242391 0.082601 -1.458125 30 6 0 6.399851 0.122195 -0.675549 31 6 0 7.649637 0.476252 -1.265683 32 1 0 -1.516940 -1.985099 1.025723 33 1 0 -0.337435 1.115227 1.143679 34 1 0 -1.704091 0.377423 1.998313 35 1 0 -0.100703 -2.048361 -1.676386 36 1 0 -1.755741 -2.607436 -1.386678 37 1 0 -0.394029 -3.445197 -0.632490 38 1 0 -1.025539 1.257965 -1.301449 39 1 0 -2.679306 0.072156 -2.539905 40 1 0 -5.971864 -1.256588 0.892891 41 1 0 -5.067168 -0.260428 -3.176403 42 1 0 -3.652510 1.968823 2.353559 43 1 0 3.073162 -1.159018 3.221764 44 1 0 -3.096769 4.356191 -1.002768 45 1 0 5.086800 -0.774475 2.305843 46 1 0 3.134883 -0.294368 -1.474971 47 1 0 7.228222 -0.159004 1.290633 48 1 0 5.295550 0.321865 -2.510315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432949 0.000000 3 F 8.723526 4.673610 0.000000 4 O 4.519317 4.240046 6.279673 0.000000 5 N 4.941436 3.369154 6.040331 2.975082 0.000000 6 N 2.557700 5.336990 8.666382 3.075523 4.857616 7 N 5.852722 4.487902 6.284602 2.841382 1.350186 8 N 7.008702 4.510415 5.880645 4.799402 2.183596 9 N 9.328719 12.822909 15.685233 9.473450 11.219041 10 C 3.786999 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119677 6.344648 2.384819 3.809203 12 C 3.543706 2.883679 6.361841 2.398171 1.445084 13 C 4.970028 2.361600 4.124055 2.411386 2.822667 14 C 3.954057 4.142345 6.359044 2.806518 4.993272 15 C 1.743381 4.157394 7.805367 2.977351 4.290327 16 C 5.209881 1.352077 3.580492 3.719777 3.282442 17 C 6.196920 3.606302 3.604982 2.741888 3.625092 18 C 2.533554 6.251078 9.921154 4.310606 5.663569 19 C 6.520476 2.334137 2.339984 4.850330 4.315287 20 C 7.351258 4.101291 2.349969 4.127215 4.584230 21 C 5.785967 3.398240 5.780927 4.212589 1.338929 22 C 1.710415 5.995832 10.105435 5.029552 5.790901 23 C 7.461954 3.583662 1.340134 4.976933 4.847347 24 C 3.971548 7.625170 11.066244 5.109821 6.664124 25 C 6.972320 4.996182 6.158300 4.057205 2.083937 26 C 4.692824 8.701706 12.365073 6.454028 7.743893 27 C 4.962941 8.058706 10.998892 4.864448 6.831466 28 C 6.063828 9.974501 13.459351 7.381834 8.795577 29 C 6.277196 9.416874 12.210312 6.034863 8.000924 30 C 6.748620 10.300146 13.393070 7.205218 8.914267 31 C 8.171460 11.688412 14.645477 8.433908 10.168936 32 H 2.788693 2.392694 6.060132 3.295889 4.033139 33 H 3.237574 3.871869 7.397298 2.524451 2.072525 34 H 3.184452 2.297189 6.429736 3.339471 2.055320 35 H 4.386369 4.975538 6.911469 2.509605 5.180919 36 H 4.820885 3.962336 5.426322 3.091387 5.112005 37 H 3.909501 4.669154 7.042548 3.830686 5.900342 38 H 5.131672 4.527004 6.303627 0.971611 2.522101 39 H 6.390377 4.478907 4.486603 2.329226 3.892926 40 H 6.938443 2.573651 2.603177 5.817622 4.982959 41 H 8.298652 5.180656 2.588989 4.749552 5.408944 42 H 5.648012 2.989276 5.847940 4.863724 2.123838 43 H 2.442647 6.799234 11.062434 6.058820 6.586188 44 H 7.925641 5.989542 6.567520 4.655827 3.121516 45 H 4.421968 8.665131 12.603656 6.929680 7.923598 46 H 4.891784 7.449617 10.080220 3.974453 6.227881 47 H 6.760981 10.823752 14.448501 8.406173 9.670262 48 H 7.097710 9.898812 12.326291 6.215540 8.357248 6 7 8 9 10 6 N 0.000000 7 N 5.203013 0.000000 8 N 7.027392 2.251544 0.000000 9 N 7.589320 10.923257 13.010447 0.000000 10 C 3.205658 2.955454 4.401857 10.342512 0.000000 11 C 2.479642 4.452608 5.824758 10.009560 1.553514 12 C 3.577028 2.420270 3.594024 10.429517 1.543455 13 C 4.635803 3.281383 4.147151 11.758913 1.526415 14 C 2.980559 5.376991 6.881281 10.011427 2.539311 15 C 1.295157 4.924448 6.455866 8.845124 2.526066 16 C 5.504949 4.074027 4.244990 12.875653 2.557988 17 C 5.433925 3.599436 4.518264 12.112249 2.540509 18 C 1.375761 6.063843 7.815617 6.845053 4.389407 19 C 6.826530 4.960364 4.705187 14.158596 3.846192 20 C 6.768726 4.566541 4.954243 13.456256 3.829658 21 C 6.082167 2.197309 1.320991 12.480344 3.520677 22 C 2.309284 6.452227 7.902154 7.752542 4.739207 23 C 7.344987 5.141131 5.021499 14.396186 4.310326 24 C 2.448338 6.836761 8.749043 5.378772 5.505049 25 C 6.508580 1.320317 1.352083 12.073317 4.057657 26 C 3.734358 7.966391 9.785481 4.820125 6.773341 27 C 2.820197 6.744447 8.839501 4.820644 5.592362 28 C 4.865043 8.864946 10.772585 3.501868 7.877321 29 C 4.201631 7.780633 9.917874 3.501867 6.883871 30 C 5.055762 8.785306 10.837183 2.586275 7.929372 31 C 6.448266 9.938356 12.015805 1.159537 9.249038 32 H 3.318587 4.917141 5.905610 10.904793 2.132879 33 H 3.016353 2.715062 4.196175 9.461565 2.150479 34 H 3.976366 3.295344 3.911194 11.031356 2.194093 35 H 2.727270 5.317013 7.084304 9.206296 2.809465 36 H 4.013088 5.451835 6.765813 10.958657 2.750613 37 H 3.219391 6.383859 7.831101 10.051151 3.485399 38 H 3.789186 2.023025 4.123973 9.713640 1.926982 39 H 5.191362 3.548494 4.891831 11.393434 2.707934 40 H 7.568426 5.763532 5.186953 15.009685 4.704455 41 H 7.498481 5.174025 5.593551 13.844786 4.699369 42 H 6.385570 3.221622 2.148508 13.037813 3.915546 43 H 3.348621 7.281470 8.626257 7.722906 5.746987 44 H 7.238778 2.096552 2.144189 12.320930 4.891287 45 H 4.094737 8.305812 9.959166 5.620099 7.045594 46 H 2.438408 6.058832 8.211832 5.637256 4.835527 47 H 5.828328 9.780692 11.619642 3.483525 8.844200 48 H 4.828216 7.978574 10.180941 3.483619 7.226886 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054485 0.000000 15 C 1.500127 2.875940 3.848035 2.482100 0.000000 16 C 3.166496 3.065072 1.390017 3.839901 4.483767 17 C 3.538058 3.649302 1.392199 3.572842 4.871194 18 C 3.659906 4.399554 5.860718 4.259017 2.213798 19 C 4.437051 4.368986 2.443172 4.851076 5.816031 20 C 4.712114 4.804167 2.431712 4.632999 6.126003 21 C 4.793157 2.523303 3.431992 5.994431 5.376399 22 C 3.901999 4.473144 6.136953 4.769592 2.429328 23 C 5.049811 5.066532 2.783928 5.156504 6.496900 24 C 4.919563 5.542540 6.993271 5.289486 3.573938 25 C 5.581900 3.463916 3.998489 6.491547 6.156843 26 C 6.147932 6.641549 8.275748 6.580996 4.716045 27 C 5.192989 5.851681 7.016082 5.293019 4.108644 28 C 7.334414 7.786323 9.377386 7.639393 5.959996 29 C 6.551299 7.122156 8.281897 6.557179 5.490354 30 C 7.511780 8.000736 9.384503 7.633008 6.287704 31 C 8.883466 9.330097 10.682218 8.930868 7.696155 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443913 4.168687 2.625034 34 H 2.715696 1.085498 2.893280 4.193789 3.014339 35 H 2.153030 4.160551 3.517783 1.086985 2.719778 36 H 2.163812 4.222208 2.679172 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727243 38 H 3.217735 2.427647 2.677465 3.755685 3.736348 39 H 3.717582 3.897309 2.125057 3.559870 4.885355 40 H 5.154130 5.039848 3.415765 5.642129 6.465781 41 H 5.587209 5.717208 3.413990 5.323394 6.974516 42 H 4.944412 2.859159 3.757807 6.230402 5.516156 43 H 4.933503 5.329278 7.130310 5.814516 3.485269 44 H 6.436162 4.443558 4.780209 7.212100 7.011036 45 H 6.334645 6.774738 8.534197 6.909320 4.843471 46 H 4.538768 5.294520 6.183669 4.506903 3.701288 47 H 8.271931 8.666086 10.353207 8.622265 6.853582 48 H 7.011177 7.585706 8.538261 6.864788 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618422 6.743391 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410191 4.182553 6.835412 4.137859 4.804418 22 C 6.631305 7.218492 1.368562 7.985204 8.492137 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887266 7.714762 1.466506 9.230666 9.083085 25 C 4.525487 4.136474 7.346402 5.119522 4.767184 26 C 9.089899 9.062531 2.502921 10.450803 10.429983 27 C 8.090179 7.498781 2.474292 9.377719 8.863195 28 C 10.281862 10.051554 3.768555 11.632735 11.428961 29 C 9.405934 8.661309 3.750443 10.674909 10.012718 30 C 10.428275 9.876611 4.258808 11.739295 11.244480 31 C 11.771056 11.091108 5.685526 13.066027 12.446814 32 H 2.762394 3.830059 4.305484 3.980386 4.796188 33 H 4.117751 4.453519 3.629603 5.440120 5.704095 34 H 2.948157 4.200931 4.649686 4.234557 5.202914 35 H 4.558817 3.782804 4.044272 5.574243 4.941243 36 H 3.382794 2.935986 5.318165 4.157749 3.786399 37 H 4.561006 4.568261 4.300985 5.514450 5.516841 38 H 3.949659 2.843541 4.894627 4.995294 4.152085 39 H 3.343195 1.079627 6.517261 3.859880 2.142566 40 H 2.146529 3.859128 8.637471 1.078883 3.402859 41 H 3.828840 2.159428 8.837345 3.391428 1.079591 42 H 3.352324 4.695376 7.064586 4.016638 5.210419 43 H 7.543624 8.250131 2.210231 8.889188 9.512182 44 H 5.393105 4.649592 8.084458 5.858513 5.161942 45 H 9.206676 9.449154 2.733178 10.574482 10.794666 46 H 7.335890 6.550456 2.659925 8.574908 7.899343 47 H 11.206676 11.074420 4.641036 12.568254 12.452121 48 H 9.748065 8.748508 4.615036 10.958662 10.061734 21 22 23 24 25 21 C 0.000000 22 C 6.793698 0.000000 23 C 4.761511 8.800721 0.000000 24 C 7.894507 2.531961 9.737666 0.000000 25 C 2.087006 7.656736 5.202834 8.120731 0.000000 26 C 8.911815 3.018316 11.033246 1.399057 9.211090 27 C 8.137078 3.764815 9.690886 1.398694 8.027139 28 C 9.994406 4.398014 12.129392 2.417510 10.091100 29 C 9.307806 4.943787 10.916928 2.418221 9.018789 30 C 10.178142 5.202449 12.081166 2.792498 10.007162 31 C 11.433103 6.605730 13.345975 4.219235 11.120037 32 H 4.767445 4.221549 4.828853 5.677499 5.908414 33 H 3.238572 3.780557 6.088446 4.659893 3.879944 34 H 2.642440 4.405287 5.187707 5.935593 4.126641 35 H 6.315749 4.845786 5.702762 4.825106 6.493840 36 H 5.972671 5.788599 4.297495 6.343654 6.424695 37 H 6.863904 4.692883 5.909925 5.329654 7.510058 38 H 3.744495 5.590045 5.041203 5.597925 3.221768 39 H 4.668555 7.182808 3.363090 7.318371 4.214512 40 H 4.589341 8.502377 2.156370 9.958994 5.817364 41 H 5.635711 9.353862 2.136957 9.740485 5.275352 42 H 1.077117 6.821550 4.895512 8.236624 3.143421 43 H 7.509646 1.076279 9.768047 2.938032 8.440522 44 H 3.127857 8.504067 5.728026 8.730818 1.077052 45 H 9.002160 2.719906 11.277098 2.156547 9.519792 46 H 7.559006 4.026793 8.790232 2.139380 7.346886 47 H 10.826471 5.056089 13.115483 3.397031 10.980947 48 H 9.680172 5.882106 11.067710 3.398027 9.178399 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799046 6.117861 8.060054 7.492225 8.367233 33 H 5.702454 5.011358 6.811520 6.242608 7.048881 34 H 6.925505 6.452526 8.162682 7.764503 8.537480 35 H 6.176643 4.575036 7.102041 5.756500 6.926051 36 H 7.653059 6.268410 8.693754 7.497684 8.629616 37 H 6.516290 5.460042 7.589773 6.700467 7.673652 38 H 6.892695 5.300948 7.758092 6.379104 7.537781 39 H 8.694732 6.924749 9.575930 7.995226 9.268733 40 H 11.122374 10.211545 12.352717 11.536040 12.546728 41 H 11.112850 9.387612 12.037051 10.457397 11.742793 42 H 9.188903 8.633439 10.350459 9.859312 10.659995 43 H 2.908910 4.307662 4.241895 5.305519 5.281800 44 H 9.824004 8.497648 10.602627 9.381499 10.402865 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763960 0.000000 33 H 8.366996 3.319212 0.000000 34 H 9.907355 2.561732 1.772711 0.000000 35 H 8.161502 3.051414 4.244656 4.686011 0.000000 36 H 9.898733 2.502801 4.719378 4.513338 1.770776 37 H 8.971023 2.478404 4.894430 4.821806 1.768307 38 H 8.710398 4.021775 2.544113 3.481984 3.453650 39 H 10.415085 4.277511 4.487889 4.651844 3.448398 40 H 13.899909 4.516052 6.118431 4.701684 6.457448 41 H 12.880632 5.765109 6.551787 6.204420 5.487489 42 H 11.960987 4.685863 3.630724 2.540687 6.707724 43 H 6.614788 5.155001 4.595954 5.165233 5.903916 44 H 11.428398 6.842704 4.767076 5.174614 7.102708 45 H 4.570367 6.834742 5.860369 6.894755 6.662666 46 H 4.584829 5.545404 4.571792 5.994221 3.685930 47 H 2.667563 8.937709 7.673618 8.976346 8.129330 48 H 2.667334 8.014716 6.761037 8.326211 5.952559 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934691 4.792290 0.000000 39 H 3.059921 4.607873 2.382197 0.000000 40 H 4.979651 6.182964 5.966929 4.938683 0.000000 41 H 4.435889 6.201006 4.706988 2.493517 4.286020 42 H 6.207194 6.988977 4.556904 5.337645 4.232757 43 H 6.830371 5.665978 6.565105 8.234288 9.340539 44 H 7.101961 8.264597 3.738744 4.570561 6.585057 45 H 7.988418 6.768016 7.382686 9.192957 11.158984 46 H 5.410757 4.805280 4.443981 5.922265 9.458620 47 H 9.688881 8.520338 8.766484 10.624761 13.251609 48 H 7.717777 7.077308 6.503369 7.978820 11.875519 41 42 43 44 45 41 H 0.000000 42 H 6.127911 0.000000 43 H 10.392737 7.468054 0.000000 44 H 5.469948 4.156116 9.291515 0.000000 45 H 11.550858 9.159886 2.245334 10.209870 0.000000 46 H 8.376734 8.114702 4.776060 7.790005 4.281943 47 H 13.082098 11.137674 4.689757 11.500091 2.448498 48 H 10.400417 10.316856 6.323666 9.432895 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900270 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5090697575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4692525914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1457 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000590 -0.000003276 -0.000002029 2 9 0.000000378 -0.000003362 -0.000000834 3 9 0.000000178 -0.000000031 -0.000000504 4 8 -0.000000206 0.000001330 0.000000654 5 7 -0.000000482 -0.000001771 0.000003024 6 7 0.000000329 0.000000200 -0.000001323 7 7 -0.000000808 -0.000000182 0.000003768 8 7 -0.000000875 -0.000002242 0.000005170 9 7 -0.000000485 0.000004895 0.000000416 10 6 0.000000099 -0.000000334 -0.000000033 11 6 0.000000391 -0.000000518 -0.000001803 12 6 -0.000000121 -0.000001856 0.000001367 13 6 0.000000034 -0.000000206 -0.000000161 14 6 0.000000650 0.000000959 -0.000003151 15 6 0.000000558 -0.000001071 -0.000001771 16 6 0.000000146 -0.000001819 -0.000000446 17 6 -0.000000155 0.000001395 0.000000101 18 6 0.000000245 -0.000000655 -0.000001460 19 6 0.000000342 -0.000001734 -0.000000662 20 6 -0.000000121 0.000001467 0.000000041 21 6 -0.000000793 -0.000002833 0.000003638 22 6 0.000000583 -0.000002493 -0.000001641 23 6 0.000000033 -0.000000082 -0.000000522 24 6 0.000000257 0.000000535 -0.000000936 25 6 -0.000001229 -0.000000583 0.000005293 26 6 0.000000144 -0.000000176 -0.000001034 27 6 -0.000000064 0.000002344 -0.000000596 28 6 0.000000029 0.000000913 -0.000000377 29 6 -0.000000388 0.000003444 -0.000000310 30 6 -0.000000228 0.000002803 -0.000000317 31 6 0.000000074 0.000004018 -0.000000052 32 1 0.000000661 -0.000001814 -0.000002390 33 1 -0.000000256 -0.000001619 0.000001673 34 1 0.000000018 -0.000003220 0.000000765 35 1 0.000000434 0.000002206 -0.000002599 36 1 0.000000634 0.000001334 -0.000003185 37 1 0.000000931 0.000000740 -0.000004438 38 1 -0.000000539 0.000001435 0.000001933 39 1 -0.000000266 0.000002593 0.000000476 40 1 0.000000412 -0.000002972 -0.000001020 41 1 -0.000000234 0.000002740 0.000000231 42 1 -0.000000385 -0.000004219 0.000003066 43 1 0.000000607 -0.000003377 -0.000001680 44 1 -0.000001384 0.000000402 0.000006224 45 1 0.000000422 -0.000001538 -0.000001383 46 1 -0.000000031 0.000002869 -0.000000528 47 1 0.000000187 0.000000456 -0.000000705 48 1 -0.000000316 0.000004907 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001834 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 0.000000059 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= -5.46D-12 DEPred=-5.99D-12 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00107 0.00235 0.00341 0.00383 0.00615 Eigenvalues --- 0.00822 0.01005 0.01335 0.01396 0.01606 Eigenvalues --- 0.01738 0.01858 0.01932 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02202 0.02225 0.02230 Eigenvalues --- 0.02234 0.02244 0.02256 0.02266 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02482 Eigenvalues --- 0.02519 0.02547 0.03265 0.03566 0.04024 Eigenvalues --- 0.04949 0.05162 0.05251 0.05463 0.05606 Eigenvalues --- 0.05674 0.05749 0.05993 0.06322 0.06569 Eigenvalues --- 0.07684 0.08220 0.08570 0.09339 0.12639 Eigenvalues --- 0.14919 0.15420 0.15576 0.15968 0.15990 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16019 0.16035 0.16069 0.16494 0.17181 Eigenvalues --- 0.17980 0.19653 0.20165 0.21970 0.22160 Eigenvalues --- 0.22800 0.22849 0.23112 0.23936 0.24028 Eigenvalues --- 0.24321 0.24565 0.24735 0.24983 0.25061 Eigenvalues --- 0.25196 0.25787 0.25961 0.26678 0.27568 Eigenvalues --- 0.28502 0.29439 0.29584 0.30295 0.31721 Eigenvalues --- 0.32830 0.33515 0.34496 0.34921 0.34979 Eigenvalues --- 0.35002 0.35028 0.35214 0.35435 0.35858 Eigenvalues --- 0.35933 0.35944 0.35971 0.36015 0.36059 Eigenvalues --- 0.36147 0.36303 0.36447 0.36548 0.36623 Eigenvalues --- 0.37612 0.41359 0.42184 0.42932 0.43146 Eigenvalues --- 0.43649 0.44970 0.45670 0.46337 0.46956 Eigenvalues --- 0.47176 0.47408 0.48052 0.48172 0.48412 Eigenvalues --- 0.48532 0.49531 0.49866 0.51047 0.52423 Eigenvalues --- 0.53417 0.53742 0.55877 0.57420 0.61547 Eigenvalues --- 0.65538 0.66848 1.28432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.83612883D-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: 0.21321 0.78679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002483 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 3.29451 -0.00000 -0.00000 0.00000 -0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 -0.00000 0.00000 -0.00000 2.55148 R8 2.73081 0.00000 -0.00000 0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 -0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 0.00000 2.62323 R31 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 -0.00000 0.00000 2.03879 R36 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 -0.00000 0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R42 2.03533 -0.00000 -0.00000 0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 -0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 -0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 -0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 -0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 -0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 -0.00000 0.00000 -0.00000 1.86465 A3 2.09301 0.00000 0.00000 -0.00000 0.00000 2.09301 A4 1.91275 -0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 -0.00000 -0.00000 0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 -0.00000 0.00000 -0.00000 1.79163 A9 1.87199 0.00000 -0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 -0.00000 0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 0.00000 -0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 0.00000 1.93885 A16 1.94811 -0.00000 -0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 -0.00000 0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 -0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 0.00000 -0.00000 0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 -0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 -0.00000 0.00000 1.90174 A23 1.88104 -0.00000 -0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 0.00000 -0.00000 0.00000 -0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 -0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 -0.00000 -0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 -0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 0.00000 -0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 0.00000 1.89498 A36 1.98683 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D115 3.13994 -0.00000 -0.00000 0.00000 -0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 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 0.000025 0.000004 NO Predicted change in Energy=-2.424440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746125 -1.565457 2.600278 2 9 0 -3.557373 -0.953304 1.730695 3 9 0 -6.923470 -0.956982 -1.511527 4 8 0 -0.782677 0.321560 -1.211037 5 7 0 -2.189113 1.986013 0.814463 6 7 0 1.564805 -1.041871 0.234386 7 7 0 -1.981124 2.728941 -0.293599 8 7 0 -3.804581 3.455139 0.809620 9 7 0 8.665356 0.763645 -1.745532 10 6 0 -1.503737 -0.182151 -0.113743 11 6 0 -0.863229 -1.543670 0.272805 12 6 0 -1.379960 0.813901 1.058782 13 6 0 -2.968527 -0.394375 -0.486965 14 6 0 -0.774300 -2.471393 -0.935564 15 6 0 0.493060 -1.361751 0.887433 16 6 0 -3.929557 -0.772190 0.443532 17 6 0 -3.407220 -0.214704 -1.795967 18 6 0 2.657877 -0.933079 1.062683 19 6 0 -5.260600 -0.967912 0.134762 20 6 0 -4.734063 -0.400668 -2.159110 21 6 0 -3.284865 2.422206 1.448337 22 6 0 2.398486 -1.180471 2.383469 23 6 0 -5.637342 -0.774459 -1.182100 24 6 0 3.955104 -0.572921 0.481195 25 6 0 -2.974951 3.596995 -0.248548 26 6 0 5.120981 -0.531409 1.253443 27 6 0 4.035294 -0.262173 -0.880183 28 6 0 6.332764 -0.187319 0.687113 29 6 0 5.242406 0.082549 -1.458137 30 6 0 6.399857 0.122185 -0.675549 31 6 0 7.649645 0.476238 -1.265682 32 1 0 -1.516938 -1.985103 1.025713 33 1 0 -0.337437 1.115225 1.143685 34 1 0 -1.704093 0.377415 1.998314 35 1 0 -0.100701 -2.048349 -1.676397 36 1 0 -1.755739 -2.607428 -1.386692 37 1 0 -0.394025 -3.445191 -0.632508 38 1 0 -1.025543 1.257974 -1.301443 39 1 0 -2.679309 0.072170 -2.539904 40 1 0 -5.971864 -1.256596 0.892887 41 1 0 -5.067171 -0.260412 -3.176403 42 1 0 -3.652509 1.968814 2.353574 43 1 0 3.073159 -1.159014 3.221760 44 1 0 -3.096780 4.356194 -1.002745 45 1 0 5.086784 -0.774392 2.305860 46 1 0 3.134904 -0.294447 -1.474993 47 1 0 7.228209 -0.158931 1.290652 48 1 0 5.295574 0.321776 -2.510335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723524 4.673610 0.000000 4 O 4.519313 4.240047 6.279673 0.000000 5 N 4.941427 3.369154 6.040330 2.975083 0.000000 6 N 2.557700 5.336992 8.666384 3.075526 4.857620 7 N 5.852715 4.487901 6.284597 2.841382 1.350186 8 N 7.008692 4.510417 5.880647 4.799404 2.183596 9 N 9.328720 12.822916 15.685242 9.473461 11.219058 10 C 3.786994 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119677 6.344649 2.384818 3.809203 12 C 3.543698 2.883680 6.361841 2.398171 1.445084 13 C 4.970024 2.361600 4.124055 2.411386 2.822667 14 C 3.954060 4.142345 6.359046 2.806518 4.993272 15 C 1.743381 4.157394 7.805368 2.977351 4.290327 16 C 5.209877 1.352076 3.580492 3.719777 3.282442 17 C 6.196917 3.606303 3.604981 2.741888 3.625091 18 C 2.533555 6.251078 9.921155 4.310607 5.663570 19 C 6.520473 2.334137 2.339984 4.850330 4.315286 20 C 7.351256 4.101291 2.349969 4.127215 4.584229 21 C 5.785957 3.398242 5.780930 4.212591 1.338929 22 C 1.710414 5.995829 10.105434 5.029549 5.790895 23 C 7.461951 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625172 11.066247 5.109825 6.664129 25 C 6.972311 4.996182 6.158297 4.057206 2.083937 26 C 4.692824 8.701700 12.365071 6.454022 7.743875 27 C 4.962943 8.058718 10.998903 4.864469 6.831502 28 C 6.063828 9.974497 13.459351 7.381831 8.795566 29 C 6.277198 9.416886 12.210324 6.034883 8.000960 30 C 6.748620 10.300151 13.393077 7.205227 8.914281 31 C 8.171461 11.688418 14.645485 8.433918 10.168952 32 H 2.788693 2.392694 6.060133 3.295888 4.033139 33 H 3.237565 3.871870 7.397298 2.524452 2.072525 34 H 3.184443 2.297189 6.429735 3.339470 2.055320 35 H 4.386371 4.975538 6.911472 2.509606 5.180920 36 H 4.820887 3.962337 5.426325 3.091387 5.112005 37 H 3.909507 4.669153 7.042549 3.830686 5.900342 38 H 5.131666 4.527005 6.303626 0.971611 2.522101 39 H 6.390375 4.478907 4.486603 2.329226 3.892925 40 H 6.938440 2.573651 2.603177 5.817622 4.982958 41 H 8.298650 5.180656 2.588989 4.749552 5.408942 42 H 5.648001 2.989281 5.847946 4.863726 2.123838 43 H 2.442647 6.799231 11.062433 6.058817 6.586181 44 H 7.925633 5.989542 6.567515 4.655828 3.121516 45 H 4.421967 8.665118 12.603650 6.929664 7.923558 46 H 4.891786 7.449637 10.080236 3.974491 6.227942 47 H 6.760980 10.823744 14.448498 8.406165 9.670237 48 H 7.097712 9.898830 12.326308 6.215570 8.357303 6 7 8 9 10 6 N 0.000000 7 N 5.203019 0.000000 8 N 7.027396 2.251544 0.000000 9 N 7.589321 10.923280 13.010468 0.000000 10 C 3.205661 2.955453 4.401859 10.342520 0.000000 11 C 2.479642 4.452607 5.824759 10.009561 1.553514 12 C 3.577032 2.420271 3.594024 10.429529 1.543455 13 C 4.635806 3.281380 4.147153 11.758922 1.526415 14 C 2.980558 5.376990 6.881283 10.011425 2.539311 15 C 1.295157 4.924448 6.455866 8.845125 2.526066 16 C 5.504950 4.074025 4.244992 12.875661 2.557989 17 C 5.433927 3.599431 4.518266 12.112259 2.540509 18 C 1.375761 6.063845 7.815616 6.845053 4.389408 19 C 6.826532 4.960360 4.705189 14.158603 3.846192 20 C 6.768729 4.566536 4.954245 13.456266 3.829658 21 C 6.082170 2.197309 1.320991 12.480361 3.520679 22 C 2.309284 6.452223 7.902147 7.752542 4.739204 23 C 7.344989 5.141127 5.021501 14.396194 4.310326 24 C 2.448338 6.836768 8.749048 5.378772 5.505052 25 C 6.508585 1.320317 1.352083 12.073342 4.057657 26 C 3.734360 7.966374 9.785459 4.820125 6.773335 27 C 2.820197 6.744489 8.839541 4.820644 5.592379 28 C 4.865045 8.864937 10.772570 3.501868 7.877318 29 C 4.201632 7.780677 9.917916 3.501867 6.883888 30 C 5.055763 8.785323 10.837198 2.586275 7.929379 31 C 6.448267 9.938377 12.015824 1.159537 9.249046 32 H 3.318587 4.917140 5.905611 10.904793 2.132879 33 H 3.016358 2.715063 4.196175 9.461579 2.150480 34 H 3.976369 3.295344 3.911193 11.031366 2.194093 35 H 2.727269 5.317013 7.084306 9.206294 2.809465 36 H 4.013087 5.451833 6.765815 10.958655 2.750613 37 H 3.219388 6.383858 7.831103 10.051145 3.485399 38 H 3.789190 2.023025 4.123975 9.713656 1.926982 39 H 5.191365 3.548490 4.891832 11.393445 2.707934 40 H 7.568428 5.763529 5.186955 15.009692 4.704455 41 H 7.498484 5.174019 5.593553 13.844797 4.699369 42 H 6.385573 3.221622 2.148508 13.037826 3.915549 43 H 3.348621 7.281464 8.626247 7.722906 5.746984 44 H 7.238783 2.096552 2.144189 12.320958 4.891287 45 H 4.094740 8.305772 9.959118 5.620099 7.045580 46 H 2.438407 6.058903 8.211900 5.637256 4.835556 47 H 5.828330 9.780668 11.619610 3.483526 8.844193 48 H 4.828216 7.978640 10.181006 3.483619 7.226910 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054485 0.000000 15 C 1.500127 2.875940 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839902 4.483768 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399554 5.860719 4.259018 2.213798 19 C 4.437052 4.368986 2.443172 4.851077 5.816032 20 C 4.712115 4.804166 2.431713 4.633001 6.126004 21 C 4.793158 2.523303 3.431994 5.994433 5.376398 22 C 3.901999 4.473139 6.136951 4.769594 2.429327 23 C 5.049812 5.066532 2.783928 5.156506 6.496900 24 C 4.919564 5.542544 6.993274 5.289486 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147934 6.641535 8.275744 6.581005 4.716046 27 C 5.192990 5.851709 7.016096 5.293006 4.108645 28 C 7.334415 7.786314 9.377385 7.639400 5.959997 29 C 6.551300 7.122183 8.281911 6.557168 5.490354 30 C 7.511782 8.000745 9.384509 7.633006 6.287705 31 C 8.883468 9.330108 10.682226 8.930865 7.696156 32 H 1.090444 2.802549 2.631677 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168687 2.625034 34 H 2.715696 1.085498 2.893279 4.193789 3.014339 35 H 2.153030 4.160551 3.517784 1.086985 2.719778 36 H 2.163812 4.222208 2.679173 1.088689 3.432266 37 H 2.157666 4.687471 3.994586 1.088454 2.727244 38 H 3.217734 2.427647 2.677465 3.755685 3.736348 39 H 3.717583 3.897308 2.125057 3.559871 4.885355 40 H 5.154131 5.039848 3.415765 5.642130 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944414 2.859159 3.757812 6.230406 5.516156 43 H 4.933502 5.329272 7.130308 5.814518 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334647 6.774707 8.534185 6.909338 4.843473 46 H 4.538769 5.294567 6.183693 4.506878 3.701288 47 H 8.271933 8.666068 10.353201 8.622277 6.853582 48 H 7.011178 7.585745 8.538282 6.864770 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618422 6.743392 0.000000 19 C 1.380334 2.780297 7.972736 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410194 4.182555 6.835411 4.137862 4.804421 22 C 6.631302 7.218491 1.368563 7.985202 8.492135 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887269 7.714765 1.466507 9.230668 9.083089 25 C 4.525486 4.136473 7.346403 5.119520 4.767182 26 C 9.089894 9.062528 2.502921 10.450799 10.429981 27 C 8.090191 7.498796 2.474292 9.377730 8.863208 28 C 10.281860 10.051554 3.768555 11.632734 11.428961 29 C 9.405947 8.661324 3.750443 10.674921 10.012732 30 C 10.428281 9.876619 4.258809 11.739300 11.244487 31 C 11.771063 11.091117 5.685527 13.066034 12.446823 32 H 2.762394 3.830060 4.305484 3.980387 4.796189 33 H 4.117751 4.453519 3.629603 5.440120 5.704095 34 H 2.948157 4.200930 4.649686 4.234557 5.202913 35 H 4.558818 3.782806 4.044272 5.574245 4.941246 36 H 3.382795 2.935988 5.318165 4.157750 3.786401 37 H 4.561006 4.568263 4.300986 5.514450 5.516843 38 H 3.949659 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517262 3.859880 2.142566 40 H 2.146529 3.859128 8.637472 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352330 4.695381 7.064584 4.016645 5.210424 43 H 7.543621 8.250129 2.210231 8.889185 9.512180 44 H 5.393104 4.649590 8.084459 5.858510 5.161939 45 H 9.206665 9.449145 2.733178 10.574473 10.794659 46 H 7.335911 6.550479 2.659925 8.574926 7.899363 47 H 11.206669 11.074416 4.641036 12.568249 12.452118 48 H 9.748084 8.748529 4.615037 10.958679 10.061754 21 22 23 24 25 21 C 0.000000 22 C 6.793690 0.000000 23 C 4.761514 8.800719 0.000000 24 C 7.894511 2.531961 9.737669 0.000000 25 C 2.087006 7.656730 5.202832 8.120738 0.000000 26 C 8.911794 3.018315 11.033244 1.399057 9.211070 27 C 8.137114 3.764816 9.690897 1.398694 8.027183 28 C 9.994392 4.398013 12.129391 2.417511 10.091087 29 C 9.307843 4.943788 10.916940 2.418221 9.018835 30 C 10.178154 5.202450 12.081173 2.792498 10.007180 31 C 11.433118 6.605730 13.345983 4.219235 11.120059 32 H 4.767446 4.221548 4.828854 5.677499 5.908414 33 H 3.238571 3.780550 6.088446 4.659897 3.879944 34 H 2.642439 4.405281 5.187707 5.935596 4.126641 35 H 6.315752 4.845788 5.702765 4.825106 6.493841 36 H 5.972673 5.788601 4.297497 6.343654 6.424695 37 H 6.863906 4.692887 5.909926 5.329652 7.510058 38 H 3.744497 5.590042 5.041202 5.597930 3.221769 39 H 4.668557 7.182806 3.363090 7.318375 4.214511 40 H 4.589343 8.502375 2.156370 9.958996 5.817363 41 H 5.635714 9.353861 2.136957 9.740489 5.275349 42 H 1.077117 6.821541 4.895518 8.236626 3.143421 43 H 7.509636 1.076279 9.768045 2.938032 8.440515 44 H 3.127857 8.504062 5.728022 8.730826 1.077052 45 H 9.002116 2.719903 11.277090 2.156547 9.519747 46 H 7.559067 4.026795 8.790250 2.139380 7.346959 47 H 10.826442 5.056087 13.115479 3.397032 10.980919 48 H 9.680228 5.882107 11.067728 3.398028 9.178470 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492224 8.367233 33 H 5.702437 5.011392 6.811510 6.242640 7.048892 34 H 6.925492 6.452549 8.162674 7.764525 8.537488 35 H 6.176652 4.575023 7.102048 5.756488 6.926050 36 H 7.653067 6.268399 8.693760 7.497674 8.629615 37 H 6.516305 5.460019 7.589784 6.700446 7.673647 38 H 6.892684 5.300979 7.758087 6.379135 7.537793 39 H 8.694729 6.924764 9.575930 7.995242 9.268742 40 H 11.122370 10.211556 12.352715 11.536051 12.546733 41 H 11.112849 9.387625 12.037052 10.457411 11.742801 42 H 9.188881 8.633470 10.350443 9.859344 10.660004 43 H 2.908907 4.307664 4.241892 5.305521 5.281800 44 H 9.823984 8.497696 10.602615 9.381549 10.402885 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152009 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367009 3.319212 0.000000 34 H 9.907364 2.561731 1.772711 0.000000 35 H 8.161501 3.051414 4.244656 4.686011 0.000000 36 H 9.898732 2.502801 4.719378 4.513338 1.770776 37 H 8.971017 2.478404 4.894430 4.821806 1.768307 38 H 8.710412 4.021775 2.544114 3.481984 3.453650 39 H 10.415095 4.277511 4.487889 4.651843 3.448401 40 H 13.899915 4.516053 6.118431 4.701684 6.457449 41 H 12.880641 5.765110 6.551787 6.204419 5.487492 42 H 11.960999 4.685865 3.630723 2.540686 6.707727 43 H 6.614788 5.155001 4.595947 5.165227 5.903918 44 H 11.428423 6.842704 4.767076 5.174614 7.102709 45 H 4.570366 6.834745 5.860331 6.894726 6.662683 46 H 4.584829 5.545401 4.571849 5.994260 3.685902 47 H 2.667563 8.937711 7.673596 8.976328 8.129342 48 H 2.667334 8.014714 6.761083 8.326245 5.952540 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934690 4.792290 0.000000 39 H 3.059922 4.607875 2.382196 0.000000 40 H 4.979652 6.182965 5.966928 4.938683 0.000000 41 H 4.435891 6.201009 4.706987 2.493517 4.286020 42 H 6.207198 6.988980 4.556906 5.337649 4.232763 43 H 6.830372 5.665982 6.565102 8.234287 9.340536 44 H 7.101960 8.264597 3.738745 4.570558 6.585055 45 H 7.988434 6.768046 7.382662 9.192948 11.158974 46 H 5.410736 4.805238 4.444035 5.922290 9.458636 47 H 9.688892 8.520358 8.766470 10.624758 13.251604 48 H 7.717760 7.077275 6.503415 7.978843 11.875535 41 42 43 44 45 41 H 0.000000 42 H 6.127916 0.000000 43 H 10.392735 7.468043 0.000000 44 H 5.469944 4.156116 9.291508 0.000000 45 H 11.550852 9.159842 2.245327 10.209824 0.000000 46 H 8.376753 8.114755 4.776063 7.790082 4.281943 47 H 13.082096 11.137644 4.689753 11.500062 2.448498 48 H 10.400436 10.316905 6.323669 9.432973 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900275 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5087799095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4689627464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3638 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2599 2148. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 4 cycles NFock= 4 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 0.000000696 -0.000003245 -0.000002053 2 9 0.000000401 -0.000003369 -0.000000831 3 9 0.000000109 -0.000000041 -0.000000538 4 8 -0.000000232 0.000001397 0.000000625 5 7 -0.000000476 -0.000001756 0.000002891 6 7 0.000000346 0.000000159 -0.000001452 7 7 -0.000000910 -0.000000294 0.000004151 8 7 -0.000001028 -0.000002057 0.000005034 9 7 -0.000000402 0.000004906 0.000000384 10 6 -0.000000007 -0.000000306 0.000000053 11 6 0.000000418 -0.000000589 -0.000001862 12 6 -0.000000239 -0.000001717 0.000001358 13 6 0.000000003 -0.000000256 -0.000000141 14 6 0.000000619 0.000000995 -0.000003100 15 6 0.000000387 -0.000001087 -0.000001684 16 6 0.000000250 -0.000001759 -0.000000607 17 6 -0.000000091 0.000001377 0.000000200 18 6 0.000000355 -0.000000632 -0.000001246 19 6 0.000000304 -0.000001741 -0.000000678 20 6 -0.000000099 0.000001476 0.000000005 21 6 -0.000000457 -0.000003056 0.000003627 22 6 0.000000535 -0.000002502 -0.000001683 23 6 0.000000092 -0.000000097 -0.000000399 24 6 0.000000159 0.000000519 -0.000000990 25 6 -0.000001155 -0.000000551 0.000005147 26 6 0.000000287 -0.000000162 -0.000001041 27 6 -0.000000029 0.000002379 -0.000000596 28 6 0.000000106 0.000000955 -0.000000705 29 6 -0.000000172 0.000003505 -0.000000214 30 6 -0.000000125 0.000002788 -0.000000218 31 6 -0.000000307 0.000003941 0.000000103 32 1 0.000000658 -0.000001823 -0.000002393 33 1 -0.000000277 -0.000001645 0.000001656 34 1 0.000000050 -0.000003187 0.000000766 35 1 0.000000441 0.000002211 -0.000002609 36 1 0.000000627 0.000001329 -0.000003195 37 1 0.000000941 0.000000721 -0.000004439 38 1 -0.000000504 0.000001416 0.000001895 39 1 -0.000000282 0.000002590 0.000000463 40 1 0.000000418 -0.000002968 -0.000001023 41 1 -0.000000238 0.000002737 0.000000219 42 1 -0.000000433 -0.000004241 0.000003122 43 1 0.000000590 -0.000003396 -0.000001709 44 1 -0.000001414 0.000000423 0.000006229 45 1 0.000000399 -0.000001587 -0.000001341 46 1 -0.000000075 0.000002903 -0.000000541 47 1 0.000000112 0.000000407 -0.000000731 48 1 -0.000000349 0.000004930 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001834 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 0.000000024 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= -4.55D-11 DEPred=-2.42D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00254 0.00349 0.00363 0.00629 Eigenvalues --- 0.00825 0.01008 0.01327 0.01404 0.01605 Eigenvalues --- 0.01747 0.01859 0.01931 0.02113 0.02120 Eigenvalues --- 0.02180 0.02187 0.02197 0.02225 0.02231 Eigenvalues --- 0.02231 0.02244 0.02256 0.02267 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02333 0.02480 Eigenvalues --- 0.02520 0.02548 0.03260 0.03572 0.04004 Eigenvalues --- 0.04952 0.05159 0.05243 0.05479 0.05605 Eigenvalues --- 0.05675 0.05747 0.06000 0.06330 0.06564 Eigenvalues --- 0.07694 0.08187 0.08574 0.09313 0.12662 Eigenvalues --- 0.14897 0.15405 0.15575 0.15975 0.15988 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16016 Eigenvalues --- 0.16020 0.16036 0.16068 0.16532 0.17188 Eigenvalues --- 0.17904 0.19553 0.20143 0.21909 0.22141 Eigenvalues --- 0.22663 0.22847 0.23121 0.23928 0.24035 Eigenvalues --- 0.24333 0.24548 0.24735 0.24987 0.25069 Eigenvalues --- 0.25187 0.25817 0.25981 0.26681 0.27451 Eigenvalues --- 0.28493 0.29425 0.29519 0.30202 0.31645 Eigenvalues --- 0.32841 0.33466 0.34452 0.34947 0.34981 Eigenvalues --- 0.35002 0.35063 0.35224 0.35489 0.35904 Eigenvalues --- 0.35933 0.35940 0.35970 0.36013 0.36064 Eigenvalues --- 0.36151 0.36296 0.36451 0.36553 0.36634 Eigenvalues --- 0.37555 0.41403 0.42185 0.42935 0.43110 Eigenvalues --- 0.43619 0.44923 0.45467 0.46325 0.46914 Eigenvalues --- 0.47130 0.47410 0.48088 0.48164 0.48390 Eigenvalues --- 0.48573 0.49454 0.50001 0.51081 0.52335 Eigenvalues --- 0.53443 0.53733 0.55901 0.57405 0.61389 Eigenvalues --- 0.65526 0.66759 1.28449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.91233995D-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: 0.79459 0.20541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000970 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 -0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 -0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 -0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.150057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565469 2.600277 2 9 0 -3.557371 -0.953296 1.730698 3 9 0 -6.923473 -0.956977 -1.511520 4 8 0 -0.782677 0.321552 -1.211042 5 7 0 -2.189105 1.986013 0.814457 6 7 0 1.564803 -1.041874 0.234386 7 7 0 -1.981117 2.728937 -0.293608 8 7 0 -3.804568 3.455145 0.809615 9 7 0 8.665350 0.763665 -1.745526 10 6 0 -1.503736 -0.182155 -0.113746 11 6 0 -0.863230 -1.543675 0.272805 12 6 0 -1.379955 0.813900 1.058777 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774303 -2.471400 -0.935562 15 6 0 0.493059 -1.361757 0.887433 16 6 0 -3.929557 -0.772186 0.443535 17 6 0 -3.407222 -0.214710 -1.795967 18 6 0 2.657875 -0.933084 1.062683 19 6 0 -5.260601 -0.967905 0.134768 20 6 0 -4.734065 -0.400671 -2.159108 21 6 0 -3.284853 2.422211 1.448333 22 6 0 2.398485 -1.180481 2.383469 23 6 0 -5.637344 -0.774457 -1.182095 24 6 0 3.955102 -0.572921 0.481196 25 6 0 -2.974941 3.596994 -0.248557 26 6 0 5.120980 -0.531419 1.253442 27 6 0 4.035289 -0.262160 -0.880179 28 6 0 6.332762 -0.187323 0.687114 29 6 0 5.242400 0.082568 -1.458131 30 6 0 6.399853 0.122195 -0.675546 31 6 0 7.649640 0.476253 -1.265677 32 1 0 -1.516940 -1.985105 1.025714 33 1 0 -0.337431 1.115221 1.143677 34 1 0 -1.704087 0.377416 1.998311 35 1 0 -0.100702 -2.048358 -1.676396 36 1 0 -1.755742 -2.607433 -1.386691 37 1 0 -0.394030 -3.445197 -0.632504 38 1 0 -1.025541 1.257966 -1.301450 39 1 0 -2.679311 0.072160 -2.539906 40 1 0 -5.971865 -1.256585 0.892894 41 1 0 -5.067174 -0.260419 -3.176401 42 1 0 -3.652496 1.968823 2.353573 43 1 0 3.073158 -1.159026 3.221760 44 1 0 -3.096771 4.356192 -1.002756 45 1 0 5.086785 -0.774413 2.305857 46 1 0 3.134897 -0.294427 -1.474987 47 1 0 7.228208 -0.158942 1.290651 48 1 0 5.295566 0.321806 -2.510327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519317 4.240047 6.279673 0.000000 5 N 4.941432 3.369153 6.040331 2.975082 0.000000 6 N 2.557700 5.336990 8.666384 3.075525 4.857613 7 N 5.852721 4.487898 6.284596 2.841381 1.350186 8 N 7.008697 4.510416 5.880651 4.799405 2.183596 9 N 9.328720 12.822909 15.685240 9.473455 11.219039 10 C 3.786997 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543703 2.883679 6.361841 2.398171 1.445084 13 C 4.970026 2.361600 4.124055 2.411386 2.822667 14 C 3.954057 4.142349 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290326 16 C 5.209878 1.352076 3.580492 3.719777 3.282441 17 C 6.196918 3.606302 3.604982 2.741888 3.625093 18 C 2.533554 6.251075 9.921155 4.310607 5.663564 19 C 6.520472 2.334137 2.339984 4.850330 4.315286 20 C 7.351256 4.101291 2.349969 4.127215 4.584230 21 C 5.785961 3.398242 5.780934 4.212592 1.338929 22 C 1.710414 5.995827 10.105433 5.029552 5.790895 23 C 7.461951 3.583662 1.340134 4.976934 4.847347 24 C 3.971548 7.625168 11.066246 5.109824 6.664119 25 C 6.972317 4.996180 6.158298 4.057206 2.083937 26 C 4.692824 8.701698 12.365070 6.454023 7.743870 27 C 4.962942 8.058712 10.998901 4.864461 6.831483 28 C 6.063828 9.974493 13.459351 7.381830 8.795557 29 C 6.277197 9.416880 12.210322 6.034875 8.000939 30 C 6.748620 10.300145 13.393075 7.205222 8.914265 31 C 8.171461 11.688412 14.645484 8.433913 10.168935 32 H 2.788692 2.392695 6.060131 3.295888 4.033139 33 H 3.237572 3.871869 7.397298 2.524451 2.072525 34 H 3.184446 2.297188 6.429736 3.339470 2.055320 35 H 4.386369 4.975541 6.911475 2.509605 5.180920 36 H 4.820885 3.962341 5.426328 3.091385 5.112006 37 H 3.909502 4.669156 7.042551 3.830685 5.900342 38 H 5.131672 4.527004 6.303626 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329226 3.892927 40 H 6.938439 2.573651 2.603177 5.817622 4.982958 41 H 8.298650 5.180656 2.588989 4.749552 5.408945 42 H 5.648003 2.989281 5.847952 4.863727 2.123838 43 H 2.442647 6.799229 11.062432 6.058820 6.586182 44 H 7.925639 5.989540 6.567516 4.655828 3.121516 45 H 4.421967 8.665117 12.603650 6.929668 7.923560 46 H 4.891785 7.449630 10.080234 3.974479 6.227918 47 H 6.760981 10.823741 14.448498 8.406166 9.670232 48 H 7.097711 9.898822 12.326306 6.215559 8.357277 6 7 8 9 10 6 N 0.000000 7 N 5.203013 0.000000 8 N 7.027390 2.251544 0.000000 9 N 7.589321 10.923261 13.010444 0.000000 10 C 3.205658 2.955452 4.401860 10.342514 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577025 2.420270 3.594024 10.429515 1.543455 13 C 4.635804 3.281380 4.147155 11.758917 1.526415 14 C 2.980560 5.376989 6.881285 10.011429 2.539311 15 C 1.295157 4.924448 6.455865 8.845125 2.526066 16 C 5.504949 4.074023 4.244993 12.875656 2.557989 17 C 5.433927 3.599432 4.518271 12.112256 2.540509 18 C 1.375761 6.063841 7.815610 6.845053 4.389406 19 C 6.826531 4.960359 4.705191 14.158599 3.846192 20 C 6.768729 4.566537 4.954251 13.456264 3.829658 21 C 6.082164 2.197309 1.320991 12.480339 3.520680 22 C 2.309284 6.452225 7.902146 7.752542 4.739205 23 C 7.344988 5.141126 5.021505 14.396192 4.310326 24 C 2.448338 6.836760 8.749037 5.378772 5.505049 25 C 6.508579 1.320317 1.352083 12.073320 4.057657 26 C 3.734359 7.966372 9.785453 4.820125 6.773334 27 C 2.820197 6.744470 8.839520 4.820644 5.592372 28 C 4.865044 8.864930 10.772560 3.501868 7.877316 29 C 4.201631 7.780655 9.917892 3.501867 6.883880 30 C 5.055763 8.785308 10.837179 2.586275 7.929373 31 C 6.448267 9.938359 12.015802 1.159537 9.249040 32 H 3.318587 4.917139 5.905612 10.904794 2.132878 33 H 3.016349 2.715064 4.196174 9.461562 2.150479 34 H 3.976362 3.295344 3.911193 11.031352 2.194093 35 H 2.727271 5.317012 7.084308 9.206298 2.809466 36 H 4.013089 5.451832 6.765819 10.958659 2.750613 37 H 3.219393 6.383857 7.831105 10.051154 3.485399 38 H 3.789187 2.023024 4.123976 9.713646 1.926982 39 H 5.191365 3.548491 4.891838 11.393443 2.707933 40 H 7.568427 5.763527 5.186956 15.009687 4.704455 41 H 7.498484 5.174021 5.593560 13.844796 4.699369 42 H 6.385566 3.221622 2.148508 13.037805 3.915550 43 H 3.348621 7.281468 8.626247 7.722906 5.746985 44 H 7.238778 2.096552 2.144189 12.320935 4.891287 45 H 4.094739 8.305777 9.959119 5.620099 7.045582 46 H 2.438407 6.058877 8.211874 5.637256 4.835546 47 H 5.828330 9.780665 11.619603 3.483526 8.844192 48 H 4.828216 7.978612 10.180976 3.483619 7.226900 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890681 3.054487 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839905 4.483767 17 C 3.538058 3.649302 1.392199 3.572843 4.871195 18 C 3.659906 4.399549 5.860718 4.259019 2.213798 19 C 4.437052 4.368986 2.443172 4.851080 5.816031 20 C 4.712114 4.804167 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431997 5.994435 5.376397 22 C 3.901999 4.473139 6.136951 4.769593 2.429328 23 C 5.049811 5.066532 2.783928 5.156508 6.496900 24 C 4.919564 5.542535 6.993272 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147934 6.641531 8.275743 6.581005 4.716045 27 C 5.192990 5.851693 7.016091 5.293012 4.108645 28 C 7.334415 7.786307 9.377383 7.639401 5.959997 29 C 6.551300 7.122166 8.281906 6.557175 5.490354 30 C 7.511782 8.000733 9.384506 7.633010 6.287705 31 C 8.883467 9.330095 10.682222 8.930870 7.696156 32 H 1.090444 2.802550 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625032 34 H 2.715695 1.085498 2.893280 4.193789 3.014336 35 H 2.153030 4.160550 3.517787 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717581 3.897309 2.125057 3.559869 4.885355 40 H 5.154132 5.039847 3.415765 5.642134 6.465781 41 H 5.587209 5.717209 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757816 6.230408 5.516154 43 H 4.933502 5.329273 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334647 6.774708 8.534187 6.909335 4.843472 46 H 4.538769 5.294547 6.183686 4.506887 3.701288 47 H 8.271933 8.666063 10.353201 8.622277 6.853582 48 H 7.011178 7.585726 8.538275 6.864779 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972734 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182560 6.835404 4.137864 4.804426 22 C 6.631301 7.218492 1.368562 7.985201 8.492136 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887266 7.714765 1.466507 9.230666 9.083088 25 C 4.525485 4.136476 7.346398 5.119520 4.767185 26 C 9.089892 9.062529 2.502921 10.450798 10.429981 27 C 8.090186 7.498792 2.474292 9.377727 8.863206 28 C 10.281857 10.051553 3.768555 11.632732 11.428961 29 C 9.405941 8.661320 3.750443 10.674917 10.012729 30 C 10.428277 9.876617 4.258809 11.739297 11.244486 31 C 11.771058 11.091115 5.685527 13.066030 12.446821 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629597 5.440120 5.704095 34 H 2.948157 4.200931 4.649680 4.234557 5.202914 35 H 4.558821 3.782808 4.044273 5.574248 4.941248 36 H 3.382799 2.935987 5.318166 4.157755 3.786401 37 H 4.561008 4.568262 4.300988 5.514453 5.516843 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352334 4.695386 7.064577 4.016649 5.210430 43 H 7.543620 8.250130 2.210231 8.889184 9.512180 44 H 5.393103 4.649592 8.084456 5.858509 5.161941 45 H 9.206665 9.449147 2.733178 10.574472 10.794661 46 H 7.335905 6.550474 2.659925 8.574921 7.899359 47 H 11.206668 11.074416 4.641036 12.568247 12.452118 48 H 9.748077 8.748524 4.615037 10.958674 10.061751 21 22 23 24 25 21 C 0.000000 22 C 6.793689 0.000000 23 C 4.761518 8.800719 0.000000 24 C 7.894499 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202833 8.120728 0.000000 26 C 8.911787 3.018315 11.033244 1.399057 9.211066 27 C 8.137094 3.764816 9.690895 1.398694 8.027163 28 C 9.994381 4.398013 12.129391 2.417511 10.091079 29 C 9.307820 4.943788 10.916938 2.418221 9.018811 30 C 10.178136 5.202450 12.081171 2.792498 10.007163 31 C 11.433098 6.605730 13.345981 4.219235 11.120039 32 H 4.767448 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780551 6.088446 4.659887 3.879945 34 H 2.642439 4.405280 5.187707 5.935587 4.126641 35 H 6.315753 4.845787 5.702768 4.825108 6.493842 36 H 5.972676 5.788600 4.297499 6.343656 6.424695 37 H 6.863907 4.692885 5.909928 5.329657 7.510058 38 H 3.744498 5.590045 5.041202 5.597927 3.221769 39 H 4.668562 7.182808 3.363090 7.318375 4.214515 40 H 4.589345 8.502373 2.156370 9.958993 5.817361 41 H 5.635719 9.353862 2.136957 9.740489 5.275353 42 H 1.077117 6.821538 4.895524 8.236614 3.143421 43 H 7.509635 1.076279 9.768044 2.938032 8.440517 44 H 3.127857 8.504064 5.728022 8.730818 1.077052 45 H 9.002116 2.719903 11.277090 2.156547 9.519751 46 H 7.559042 4.026795 8.790247 2.139380 7.346932 47 H 10.826434 5.056088 13.115479 3.397032 10.980914 48 H 9.680201 5.882107 11.067724 3.398028 9.178439 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702432 5.011372 6.811502 6.242620 7.048877 34 H 6.925486 6.452534 8.162666 7.764510 8.537476 35 H 6.176652 4.575029 7.102049 5.756494 6.926054 36 H 7.653067 6.268405 8.693761 7.497679 8.629618 37 H 6.516306 5.460031 7.589787 6.700458 7.673655 38 H 6.892685 5.300968 7.758085 6.379122 7.537785 39 H 8.694730 6.924761 9.575930 7.995239 9.268740 40 H 11.122368 10.211552 12.352712 11.536047 12.546729 41 H 11.112850 9.387624 12.037053 10.457409 11.742801 42 H 9.188873 8.633451 10.350432 9.859322 10.659986 43 H 2.908907 4.307664 4.241893 5.305520 5.281800 44 H 9.823981 8.497675 10.602607 9.381525 10.402867 45 H 1.080645 3.393947 2.125432 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366993 3.319213 0.000000 34 H 9.907351 2.561732 1.772711 0.000000 35 H 8.161505 3.051414 4.244654 4.686011 0.000000 36 H 9.898736 2.502801 4.719377 4.513339 1.770776 37 H 8.971026 2.478404 4.894429 4.821806 1.768307 38 H 8.710403 4.021775 2.544114 3.481984 3.453649 39 H 10.415093 4.277509 4.487890 4.651844 3.448401 40 H 13.899911 4.516053 6.118431 4.701684 6.457453 41 H 12.880641 5.765108 6.551788 6.204420 5.487494 42 H 11.960979 4.685868 3.630722 2.540686 6.707730 43 H 6.614788 5.155000 4.595949 5.165226 5.903917 44 H 11.428403 6.842704 4.767077 5.174614 7.102710 45 H 4.570367 6.834744 5.860333 6.894726 6.662680 46 H 4.584829 5.545402 4.571824 5.994242 3.685912 47 H 2.667563 8.937711 7.673591 8.976323 8.129342 48 H 2.667334 8.014715 6.761059 8.326227 5.952548 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059919 4.607872 2.382197 0.000000 40 H 4.979657 6.182968 5.966928 4.938683 0.000000 41 H 4.435890 6.201008 4.706987 2.493517 4.286020 42 H 6.207203 6.988982 4.556907 5.337654 4.232767 43 H 6.830371 5.665980 6.565106 8.234289 9.340534 44 H 7.101960 8.264597 3.738745 4.570562 6.585053 45 H 7.988432 6.768042 7.382667 9.192951 11.158973 46 H 5.410743 4.805254 4.444017 5.922285 9.458632 47 H 9.688892 8.520359 8.766470 10.624759 13.251602 48 H 7.717768 7.077290 6.503397 7.978838 11.875530 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.392736 7.468040 0.000000 44 H 5.469947 4.156116 9.291512 0.000000 45 H 11.550854 9.159839 2.245328 10.209829 0.000000 46 H 8.376750 8.114732 4.776063 7.790054 4.281943 47 H 13.082098 11.137635 4.689754 11.500058 2.448498 48 H 10.400434 10.316880 6.323668 9.432940 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089898331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691726723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2996 2429. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 2 cycles NFock= 2 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 0.000000777 -0.000003230 -0.000002064 2 9 0.000000399 -0.000003380 -0.000000857 3 9 0.000000057 -0.000000052 -0.000000561 4 8 -0.000000272 0.000001440 0.000000623 5 7 -0.000000481 -0.000001597 0.000002661 6 7 0.000000396 0.000000171 -0.000001566 7 7 -0.000001017 -0.000000462 0.000004447 8 7 -0.000001296 -0.000001949 0.000004974 9 7 -0.000000439 0.000004869 0.000000407 10 6 -0.000000081 -0.000000243 0.000000077 11 6 0.000000430 -0.000000625 -0.000001887 12 6 -0.000000325 -0.000001576 0.000001346 13 6 -0.000000034 -0.000000299 -0.000000182 14 6 0.000000604 0.000000991 -0.000003111 15 6 0.000000262 -0.000001099 -0.000001575 16 6 0.000000352 -0.000001722 -0.000000668 17 6 -0.000000022 0.000001385 0.000000317 18 6 0.000000456 -0.000000667 -0.000001065 19 6 0.000000307 -0.000001764 -0.000000648 20 6 -0.000000082 0.000001493 -0.000000026 21 6 -0.000000173 -0.000003305 0.000003658 22 6 0.000000473 -0.000002455 -0.000001743 23 6 0.000000120 -0.000000105 -0.000000371 24 6 0.000000119 0.000000511 -0.000000979 25 6 -0.000000915 -0.000000546 0.000005084 26 6 0.000000283 -0.000000123 -0.000001048 27 6 -0.000000045 0.000002347 -0.000000576 28 6 0.000000084 0.000000959 -0.000000639 29 6 -0.000000213 0.000003485 -0.000000283 30 6 -0.000000178 0.000002750 -0.000000146 31 6 -0.000000129 0.000004015 0.000000002 32 1 0.000000677 -0.000001831 -0.000002397 33 1 -0.000000281 -0.000001679 0.000001661 34 1 0.000000064 -0.000003187 0.000000765 35 1 0.000000443 0.000002214 -0.000002611 36 1 0.000000630 0.000001330 -0.000003195 37 1 0.000000945 0.000000711 -0.000004435 38 1 -0.000000488 0.000001384 0.000001889 39 1 -0.000000298 0.000002603 0.000000462 40 1 0.000000411 -0.000002980 -0.000001024 41 1 -0.000000243 0.000002744 0.000000217 42 1 -0.000000482 -0.000004234 0.000003151 43 1 0.000000557 -0.000003401 -0.000001741 44 1 -0.000001445 0.000000455 0.000006226 45 1 0.000000396 -0.000001561 -0.000001345 46 1 -0.000000081 0.000002882 -0.000000559 47 1 0.000000113 0.000000429 -0.000000735 48 1 -0.000000334 0.000004901 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000063 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= 5.00D-11 DEPred=-2.15D-12 R=-2.33D+01 Trust test=-2.33D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00098 0.00205 0.00337 0.00396 0.00613 Eigenvalues --- 0.00838 0.01006 0.01324 0.01395 0.01604 Eigenvalues --- 0.01763 0.01858 0.01927 0.02112 0.02121 Eigenvalues --- 0.02180 0.02187 0.02203 0.02225 0.02229 Eigenvalues --- 0.02233 0.02246 0.02256 0.02266 0.02285 Eigenvalues --- 0.02298 0.02316 0.02319 0.02333 0.02481 Eigenvalues --- 0.02523 0.02549 0.03264 0.03574 0.04035 Eigenvalues --- 0.04952 0.05162 0.05269 0.05489 0.05621 Eigenvalues --- 0.05674 0.05749 0.05997 0.06341 0.06570 Eigenvalues --- 0.07699 0.08253 0.08580 0.09366 0.12694 Eigenvalues --- 0.14947 0.15466 0.15579 0.15965 0.15984 Eigenvalues --- 0.15993 0.16001 0.16001 0.16003 0.16013 Eigenvalues --- 0.16016 0.16038 0.16071 0.16501 0.17204 Eigenvalues --- 0.17987 0.19621 0.20184 0.21984 0.22159 Eigenvalues --- 0.22831 0.22861 0.23124 0.23964 0.24026 Eigenvalues --- 0.24314 0.24549 0.24744 0.24996 0.25059 Eigenvalues --- 0.25179 0.25812 0.25936 0.26718 0.27594 Eigenvalues --- 0.28552 0.29417 0.29613 0.30378 0.31776 Eigenvalues --- 0.32877 0.33476 0.34521 0.34952 0.34982 Eigenvalues --- 0.35000 0.35087 0.35239 0.35552 0.35911 Eigenvalues --- 0.35936 0.35956 0.35985 0.36010 0.36072 Eigenvalues --- 0.36155 0.36299 0.36442 0.36525 0.36697 Eigenvalues --- 0.37772 0.41348 0.42196 0.42941 0.43247 Eigenvalues --- 0.43699 0.44938 0.45643 0.46416 0.46745 Eigenvalues --- 0.47103 0.47398 0.47987 0.48125 0.48371 Eigenvalues --- 0.48652 0.49331 0.50098 0.51148 0.52631 Eigenvalues --- 0.53511 0.53751 0.55972 0.57446 0.61713 Eigenvalues --- 0.65535 0.66936 1.28451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-5.29602753D-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: 0.24829 0.75171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000922 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 3.29451 -0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 -0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 -0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 -0.00000 0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 -0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 -0.00000 2.88376 R20 2.83483 0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 0.00000 2.60845 R30 2.62323 0.00000 -0.00000 0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 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D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D102 0.00772 -0.00000 -0.00000 0.00000 -0.00000 0.00772 D103 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D104 -3.13359 -0.00000 -0.00000 0.00000 -0.00000 -3.13359 D105 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 -0.00000 0.00000 3.13432 D112 -0.00428 -0.00000 0.00000 -0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.276237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746125 -1.565456 2.600280 2 9 0 -3.557374 -0.953305 1.730695 3 9 0 -6.923468 -0.956984 -1.511530 4 8 0 -0.782677 0.321560 -1.211035 5 7 0 -2.189114 1.986014 0.814463 6 7 0 1.564805 -1.041871 0.234387 7 7 0 -1.981123 2.728942 -0.293598 8 7 0 -3.804582 3.455140 0.809617 9 7 0 8.665356 0.763644 -1.745534 10 6 0 -1.503737 -0.182150 -0.113742 11 6 0 -0.863229 -1.543670 0.272807 12 6 0 -1.379961 0.813902 1.058783 13 6 0 -2.968527 -0.394375 -0.486965 14 6 0 -0.774299 -2.471393 -0.935561 15 6 0 0.493060 -1.361751 0.887435 16 6 0 -3.929557 -0.772191 0.443532 17 6 0 -3.407219 -0.214704 -1.795966 18 6 0 2.657877 -0.933079 1.062684 19 6 0 -5.260600 -0.967913 0.134761 20 6 0 -4.734061 -0.400668 -2.159111 21 6 0 -3.284867 2.422206 1.448335 22 6 0 2.398486 -1.180471 2.383470 23 6 0 -5.637341 -0.774461 -1.182102 24 6 0 3.955104 -0.572921 0.481195 25 6 0 -2.974949 3.596995 -0.248549 26 6 0 5.120983 -0.531414 1.253441 27 6 0 4.035293 -0.262169 -0.880182 28 6 0 6.332765 -0.187324 0.687111 29 6 0 5.242405 0.082553 -1.458137 30 6 0 6.399857 0.122185 -0.675550 31 6 0 7.649645 0.476238 -1.265684 32 1 0 -1.516937 -1.985102 1.025715 33 1 0 -0.337439 1.115225 1.143687 34 1 0 -1.704095 0.377415 1.998316 35 1 0 -0.100701 -2.048349 -1.676395 36 1 0 -1.755738 -2.607428 -1.386689 37 1 0 -0.394024 -3.445190 -0.632505 38 1 0 -1.025542 1.257975 -1.301441 39 1 0 -2.679308 0.072171 -2.539903 40 1 0 -5.971864 -1.256599 0.892885 41 1 0 -5.067169 -0.260413 -3.176404 42 1 0 -3.652513 1.968815 2.353572 43 1 0 3.073160 -1.159013 3.221761 44 1 0 -3.096778 4.356195 -1.002747 45 1 0 5.086787 -0.774400 2.305858 46 1 0 3.134902 -0.294439 -1.474991 47 1 0 7.228211 -0.158939 1.290649 48 1 0 5.295571 0.321784 -2.510334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432946 0.000000 3 F 8.723525 4.673610 0.000000 4 O 4.519313 4.240047 6.279673 0.000000 5 N 4.941428 3.369156 6.040331 2.975082 0.000000 6 N 2.557700 5.336993 8.666384 3.075525 4.857620 7 N 5.852714 4.487902 6.284599 2.841381 1.350186 8 N 7.008694 4.510420 5.880648 4.799403 2.183596 9 N 9.328720 12.822917 15.685240 9.473460 11.219059 10 C 3.786995 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119677 6.344649 2.384818 3.809203 12 C 3.543699 2.883680 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954060 4.142344 6.359045 2.806518 4.993272 15 C 1.743381 4.157395 7.805368 2.977350 4.290327 16 C 5.209879 1.352076 3.580492 3.719777 3.282443 17 C 6.196917 3.606302 3.604982 2.741888 3.625091 18 C 2.533554 6.251079 9.921156 4.310606 5.663571 19 C 6.520474 2.334137 2.339984 4.850330 4.315288 20 C 7.351257 4.101291 2.349969 4.127215 4.584229 21 C 5.785959 3.398244 5.780930 4.212590 1.338929 22 C 1.710414 5.995831 10.105435 5.029549 5.790897 23 C 7.461952 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625173 11.066246 5.109825 6.664130 25 C 6.972311 4.996184 6.158299 4.057205 2.083937 26 C 4.692824 8.701703 12.365071 6.454022 7.743879 27 C 4.962942 8.058718 10.998901 4.864466 6.831500 28 C 6.063828 9.974499 13.459351 7.381831 8.795569 29 C 6.277197 9.416886 12.210322 6.034881 8.000958 30 C 6.748620 10.300152 13.393075 7.205226 8.914281 31 C 8.171461 11.688419 14.645484 8.433917 10.168953 32 H 2.788693 2.392693 6.060133 3.295888 4.033139 33 H 3.237565 3.871870 7.397298 2.524452 2.072525 34 H 3.184445 2.297189 6.429735 3.339470 2.055320 35 H 4.386371 4.975537 6.911470 2.509606 5.180919 36 H 4.820887 3.962335 5.426323 3.091388 5.112005 37 H 3.909507 4.669152 7.042549 3.830686 5.900342 38 H 5.131666 4.527005 6.303627 0.971611 2.522100 39 H 6.390375 4.478907 4.486603 2.329226 3.892924 40 H 6.938442 2.573651 2.603177 5.817622 4.982960 41 H 8.298651 5.180656 2.588989 4.749552 5.408942 42 H 5.648004 2.989282 5.847945 4.863725 2.123838 43 H 2.442647 6.799233 11.062434 6.058816 6.586183 44 H 7.925633 5.989544 6.567518 4.655827 3.121516 45 H 4.421967 8.665121 12.603651 6.929666 7.923564 46 H 4.891786 7.449636 10.080234 3.974487 6.227937 47 H 6.760981 10.823747 14.448499 8.406166 9.670242 48 H 7.097711 9.898829 12.326305 6.215567 8.357299 6 7 8 9 10 6 N 0.000000 7 N 5.203018 0.000000 8 N 7.027397 2.251544 0.000000 9 N 7.589321 10.923278 13.010468 0.000000 10 C 3.205661 2.955453 4.401859 10.342520 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577033 2.420270 3.594024 10.429531 1.543455 13 C 4.635806 3.281381 4.147153 11.758921 1.526415 14 C 2.980557 5.376990 6.881283 10.011424 2.539311 15 C 1.295157 4.924447 6.455867 8.845125 2.526066 16 C 5.504951 4.074026 4.244994 12.875660 2.557988 17 C 5.433927 3.599432 4.518265 12.112257 2.540509 18 C 1.375761 6.063845 7.815618 6.845053 4.389408 19 C 6.826532 4.960363 4.705191 14.158603 3.846192 20 C 6.768729 4.566538 4.954245 13.456264 3.829658 21 C 6.082171 2.197309 1.320991 12.480362 3.520678 22 C 2.309284 6.452223 7.902149 7.752542 4.739205 23 C 7.344989 5.141129 5.021502 14.396193 4.310326 24 C 2.448338 6.836768 8.749049 5.378773 5.505052 25 C 6.508584 1.320317 1.352083 12.073340 4.057657 26 C 3.734359 7.966376 9.785463 4.820125 6.773337 27 C 2.820197 6.744485 8.839539 4.820644 5.592378 28 C 4.865044 8.864938 10.772574 3.501868 7.877319 29 C 4.201631 7.780673 9.917914 3.501867 6.883887 30 C 5.055763 8.785322 10.837199 2.586275 7.929379 31 C 6.448267 9.938375 12.015824 1.159537 9.249046 32 H 3.318587 4.917140 5.905612 10.904793 2.132879 33 H 3.016359 2.715063 4.196175 9.461581 2.150480 34 H 3.976371 3.295344 3.911194 11.031369 2.194093 35 H 2.727269 5.317012 7.084305 9.206293 2.809465 36 H 4.013087 5.451834 6.765815 10.958654 2.750613 37 H 3.219387 6.383858 7.831103 10.051143 3.485399 38 H 3.789189 2.023024 4.123974 9.713654 1.926982 39 H 5.191364 3.548490 4.891831 11.393443 2.707934 40 H 7.568428 5.763531 5.186958 15.009691 4.704455 41 H 7.498483 5.174021 5.593552 13.844794 4.699369 42 H 6.385575 3.221622 2.148508 13.037829 3.915548 43 H 3.348621 7.281464 8.626250 7.722906 5.746984 44 H 7.238782 2.096552 2.144189 12.320955 4.891287 45 H 4.094739 8.305776 9.959125 5.620099 7.045582 46 H 2.438407 6.058896 8.211894 5.637256 4.835554 47 H 5.828330 9.780671 11.619616 3.483526 8.844194 48 H 4.828216 7.978634 10.181001 3.483619 7.226908 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054485 0.000000 15 C 1.500127 2.875940 3.848035 2.482100 0.000000 16 C 3.166496 3.065072 1.390017 3.839901 4.483768 17 C 3.538059 3.649301 1.392199 3.572843 4.871195 18 C 3.659906 4.399556 5.860719 4.259017 2.213798 19 C 4.437051 4.368986 2.443172 4.851075 5.816032 20 C 4.712115 4.804166 2.431712 4.633000 6.126004 21 C 4.793158 2.523303 3.431994 5.994433 5.376399 22 C 3.901999 4.473140 6.136951 4.769593 2.429328 23 C 5.049811 5.066532 2.783928 5.156504 6.496900 24 C 4.919564 5.542546 6.993274 5.289485 3.573938 25 C 5.581900 3.463916 3.998490 6.491547 6.156843 26 C 6.147934 6.641539 8.275745 6.581003 4.716046 27 C 5.192990 5.851708 7.016095 5.293006 4.108645 28 C 7.334415 7.786318 9.377385 7.639398 5.959997 29 C 6.551299 7.122183 8.281910 6.557168 5.490354 30 C 7.511782 8.000747 9.384509 7.633005 6.287705 31 C 8.883467 9.330110 10.682225 8.930864 7.696156 32 H 1.090444 2.802549 2.631677 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168687 2.625034 34 H 2.715696 1.085497 2.893279 4.193789 3.014340 35 H 2.153030 4.160551 3.517783 1.086985 2.719778 36 H 2.163812 4.222208 2.679172 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727243 38 H 3.217734 2.427647 2.677465 3.755685 3.736347 39 H 3.717583 3.897308 2.125057 3.559871 4.885355 40 H 5.154131 5.039848 3.415765 5.642129 6.465782 41 H 5.587210 5.717208 3.413990 5.323395 6.974516 42 H 4.944414 2.859159 3.757811 6.230405 5.516158 43 H 4.933502 5.329274 7.130308 5.814518 3.485268 44 H 6.436162 4.443558 4.780209 7.212099 7.011036 45 H 6.334647 6.774712 8.534187 6.909335 4.843473 46 H 4.538768 5.294565 6.183690 4.506880 3.701288 47 H 8.271933 8.666072 10.353202 8.622275 6.853582 48 H 7.011177 7.585744 8.538280 6.864771 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618423 6.743392 0.000000 19 C 1.380333 2.780297 7.972737 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410195 4.182554 6.835413 4.137863 4.804420 22 C 6.631304 7.218491 1.368562 7.985203 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887269 7.714765 1.466507 9.230668 9.083088 25 C 4.525488 4.136473 7.346403 5.119523 4.767183 26 C 9.089896 9.062529 2.502921 10.450800 10.429981 27 C 8.090190 7.498793 2.474292 9.377729 8.863206 28 C 10.281861 10.051553 3.768555 11.632735 11.428961 29 C 9.405946 8.661321 3.750443 10.674919 10.012729 30 C 10.428281 9.876617 4.258809 11.739300 11.244486 31 C 11.771062 11.091115 5.685527 13.066033 12.446821 32 H 2.762395 3.830060 4.305484 3.980387 4.796190 33 H 4.117751 4.453519 3.629605 5.440120 5.704095 34 H 2.948157 4.200930 4.649689 4.234556 5.202913 35 H 4.558817 3.782805 4.044272 5.574243 4.941244 36 H 3.382793 2.935988 5.318165 4.157748 3.786401 37 H 4.561005 4.568263 4.300985 5.514450 5.516843 38 H 3.949659 2.843541 4.894628 4.995294 4.152085 39 H 3.343195 1.079627 6.517262 3.859879 2.142566 40 H 2.146529 3.859128 8.637472 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352330 4.695380 7.064587 4.016645 5.210422 43 H 7.543622 8.250129 2.210231 8.889187 9.512180 44 H 5.393106 4.649590 8.084459 5.858513 5.161940 45 H 9.206667 9.449146 2.733178 10.574475 10.794660 46 H 7.335909 6.550476 2.659926 8.574923 7.899360 47 H 11.206671 11.074416 4.641036 12.568250 12.452118 48 H 9.748082 8.748526 4.615037 10.958677 10.061751 21 22 23 24 25 21 C 0.000000 22 C 6.793693 0.000000 23 C 4.761514 8.800720 0.000000 24 C 7.894512 2.531961 9.737669 0.000000 25 C 2.087006 7.656730 5.202834 8.120737 0.000000 26 C 8.911799 3.018315 11.033244 1.399057 9.211072 27 C 8.137112 3.764816 9.690895 1.398694 8.027179 28 C 9.994396 4.398014 12.129392 2.417511 10.091089 29 C 9.307841 4.943788 10.916938 2.418221 9.018831 30 C 10.178156 5.202450 12.081172 2.792498 10.007179 31 C 11.433120 6.605730 13.345982 4.219235 11.120058 32 H 4.767447 4.221549 4.828855 5.677499 5.908414 33 H 3.238570 3.780552 6.088446 4.659899 3.879944 34 H 2.642439 4.405285 5.187706 5.935599 4.126641 35 H 6.315751 4.845788 5.702763 4.825105 6.493840 36 H 5.972673 5.788600 4.297495 6.343653 6.424695 37 H 6.863906 4.692885 5.909926 5.329651 7.510058 38 H 3.744496 5.590041 5.041203 5.597929 3.221768 39 H 4.668555 7.182806 3.363090 7.318374 4.214510 40 H 4.589345 8.502377 2.156370 9.958996 5.817366 41 H 5.635712 9.353861 2.136957 9.740488 5.275349 42 H 1.077117 6.821545 4.895518 8.236629 3.143421 43 H 7.509639 1.076279 9.768046 2.938032 8.440515 44 H 3.127857 8.504062 5.728025 8.730825 1.077052 45 H 9.002123 2.719904 11.277091 2.156547 9.519752 46 H 7.559062 4.026795 8.790248 2.139380 7.346952 47 H 10.826448 5.056088 13.115479 3.397032 10.980922 48 H 9.680225 5.882107 11.067725 3.398028 9.178464 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117859 8.060055 7.492224 8.367233 33 H 5.702441 5.011392 6.811514 6.242640 7.048894 34 H 6.925496 6.452550 8.162678 7.764526 8.537490 35 H 6.176651 4.575023 7.102046 5.756488 6.926049 36 H 7.653066 6.268400 8.693759 7.497674 8.629614 37 H 6.516301 5.460020 7.589781 6.700445 7.673645 38 H 6.892685 5.300976 7.758087 6.379132 7.537792 39 H 8.694729 6.924761 9.575929 7.995240 9.268740 40 H 11.122371 10.211555 12.352716 11.536050 12.546733 41 H 11.112849 9.387622 12.037051 10.457408 11.742799 42 H 9.188887 8.633470 10.350449 9.859344 10.660007 43 H 2.908907 4.307664 4.241893 5.305521 5.281801 44 H 9.823986 8.497690 10.602616 9.381543 10.402883 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367011 3.319211 0.000000 34 H 9.907367 2.561731 1.772711 0.000000 35 H 8.161500 3.051414 4.244657 4.686012 0.000000 36 H 9.898731 2.502801 4.719378 4.513338 1.770776 37 H 8.971015 2.478404 4.894430 4.821806 1.768307 38 H 8.710411 4.021775 2.544114 3.481984 3.453650 39 H 10.415093 4.277512 4.487889 4.651843 3.448400 40 H 13.899915 4.516053 6.118431 4.701684 6.457447 41 H 12.880639 5.765111 6.551787 6.204419 5.487490 42 H 11.961002 4.685866 3.630723 2.540686 6.707727 43 H 6.614788 5.155001 4.595948 5.165230 5.903918 44 H 11.428421 6.842704 4.767076 5.174614 7.102708 45 H 4.570367 6.834745 5.860337 6.894733 6.662681 46 H 4.584829 5.545401 4.571846 5.994259 3.685904 47 H 2.667563 8.937711 7.673601 8.976334 8.129340 48 H 2.667334 8.014714 6.761082 8.326245 5.952541 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934691 4.792290 0.000000 39 H 3.059924 4.607875 2.382196 0.000000 40 H 4.979650 6.182964 5.966929 4.938683 0.000000 41 H 4.435891 6.201009 4.706987 2.493517 4.286020 42 H 6.207198 6.988980 4.556905 5.337647 4.232764 43 H 6.830372 5.665981 6.565101 8.234286 9.340538 44 H 7.101961 8.264597 3.738744 4.570558 6.585059 45 H 7.988432 6.768041 7.382664 9.192949 11.158977 46 H 5.410737 4.805240 4.444030 5.922286 9.458634 47 H 9.688890 8.520354 8.766471 10.624757 13.251606 48 H 7.717761 7.077275 6.503411 7.978840 11.875533 41 42 43 44 45 41 H 0.000000 42 H 6.127914 0.000000 43 H 10.392736 7.468048 0.000000 44 H 5.469945 4.156116 9.291508 0.000000 45 H 11.550853 9.159850 2.245328 10.209829 0.000000 46 H 8.376749 8.114752 4.776063 7.790073 4.281943 47 H 13.082096 11.137652 4.689754 11.500065 2.448498 48 H 10.400432 10.316903 6.323669 9.432964 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900273 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5087207766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4689036154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2217 2028. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2387 761. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000600 -0.000003286 -0.000002008 2 9 0.000000409 -0.000003366 -0.000000812 3 9 0.000000168 -0.000000031 -0.000000516 4 8 -0.000000222 0.000001332 0.000000625 5 7 -0.000000610 -0.000001727 0.000003059 6 7 0.000000248 0.000000145 -0.000001343 7 7 -0.000000776 -0.000000112 0.000003708 8 7 -0.000000852 -0.000002351 0.000005151 9 7 -0.000000398 0.000004911 0.000000381 10 6 0.000000103 -0.000000333 -0.000000024 11 6 0.000000461 -0.000000601 -0.000001828 12 6 -0.000000125 -0.000001925 0.000001343 13 6 0.000000084 -0.000000202 -0.000000122 14 6 0.000000637 0.000001013 -0.000003120 15 6 0.000000569 -0.000001015 -0.000001781 16 6 0.000000178 -0.000001789 -0.000000473 17 6 -0.000000169 0.000001386 0.000000065 18 6 0.000000270 -0.000000638 -0.000001496 19 6 0.000000270 -0.000001738 -0.000000702 20 6 -0.000000108 0.000001468 0.000000031 21 6 -0.000000833 -0.000002782 0.000003737 22 6 0.000000544 -0.000002486 -0.000001608 23 6 0.000000059 -0.000000091 -0.000000462 24 6 0.000000239 0.000000536 -0.000000984 25 6 -0.000001181 -0.000000564 0.000005274 26 6 0.000000197 -0.000000178 -0.000001019 27 6 -0.000000019 0.000002369 -0.000000587 28 6 0.000000082 0.000000954 -0.000000668 29 6 -0.000000184 0.000003494 -0.000000196 30 6 -0.000000106 0.000002822 -0.000000339 31 6 -0.000000339 0.000003926 0.000000131 32 1 0.000000639 -0.000001828 -0.000002382 33 1 -0.000000242 -0.000001620 0.000001654 34 1 0.000000020 -0.000003191 0.000000794 35 1 0.000000422 0.000002200 -0.000002583 36 1 0.000000620 0.000001327 -0.000003197 37 1 0.000000932 0.000000734 -0.000004437 38 1 -0.000000536 0.000001448 0.000001924 39 1 -0.000000261 0.000002593 0.000000466 40 1 0.000000422 -0.000002966 -0.000001020 41 1 -0.000000225 0.000002734 0.000000241 42 1 -0.000000370 -0.000004217 0.000003036 43 1 0.000000627 -0.000003397 -0.000001655 44 1 -0.000001390 0.000000394 0.000006227 45 1 0.000000405 -0.000001578 -0.000001361 46 1 -0.000000064 0.000002893 -0.000000524 47 1 0.000000152 0.000000415 -0.000000705 48 1 -0.000000347 0.000004921 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001834 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 0.000000030 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= -2.96D-11 DEPred=-7.28D-12 R= 4.06D+00 Trust test= 4.06D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00253 0.00351 0.00361 0.00631 Eigenvalues --- 0.00816 0.01006 0.01335 0.01396 0.01606 Eigenvalues --- 0.01739 0.01861 0.01934 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02199 0.02225 0.02231 Eigenvalues --- 0.02232 0.02244 0.02256 0.02267 0.02284 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02486 Eigenvalues --- 0.02522 0.02549 0.03264 0.03572 0.03991 Eigenvalues --- 0.04947 0.05156 0.05276 0.05485 0.05607 Eigenvalues --- 0.05673 0.05747 0.05998 0.06345 0.06569 Eigenvalues --- 0.07704 0.08172 0.08593 0.09285 0.12619 Eigenvalues --- 0.14740 0.15367 0.15574 0.15976 0.15988 Eigenvalues --- 0.15998 0.16001 0.16002 0.16003 0.16014 Eigenvalues --- 0.16017 0.16036 0.16068 0.16522 0.17207 Eigenvalues --- 0.17909 0.19601 0.20118 0.21896 0.22146 Eigenvalues --- 0.22618 0.22849 0.23125 0.23928 0.24039 Eigenvalues --- 0.24316 0.24561 0.24736 0.24979 0.25069 Eigenvalues --- 0.25199 0.25824 0.25987 0.26709 0.27393 Eigenvalues --- 0.28493 0.29409 0.29523 0.30162 0.31602 Eigenvalues --- 0.32880 0.33483 0.34452 0.34952 0.34984 Eigenvalues --- 0.35003 0.35078 0.35227 0.35498 0.35904 Eigenvalues --- 0.35930 0.35942 0.35967 0.36009 0.36060 Eigenvalues --- 0.36149 0.36308 0.36450 0.36555 0.36680 Eigenvalues --- 0.37525 0.41406 0.42196 0.42942 0.43017 Eigenvalues --- 0.43631 0.44930 0.45435 0.46315 0.46943 Eigenvalues --- 0.47126 0.47432 0.48067 0.48156 0.48391 Eigenvalues --- 0.48597 0.49503 0.50001 0.51106 0.52539 Eigenvalues --- 0.53443 0.53765 0.55906 0.57424 0.61386 Eigenvalues --- 0.65529 0.66753 1.28401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.91250121D-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= 1.01157474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 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 3.29451 0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 -0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 -0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 -0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 0.00000 0.00000 -0.00000 -0.00000 2.07530 A40 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0.00000 2.10754 A59 2.25141 0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 -0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10892 -0.00000 0.00000 -0.00000 -0.00000 2.10892 A73 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 0.00000 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0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 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 0.000018 0.000004 NO Predicted change in Energy=-2.566027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565481 2.600275 2 9 0 -3.557369 -0.953287 1.730701 3 9 0 -6.923476 -0.956972 -1.511511 4 8 0 -0.782677 0.321544 -1.211048 5 7 0 -2.189098 1.986013 0.814450 6 7 0 1.564801 -1.041876 0.234386 7 7 0 -1.981112 2.728934 -0.293617 8 7 0 -3.804556 3.455150 0.809612 9 7 0 8.665344 0.763684 -1.745519 10 6 0 -1.503735 -0.182158 -0.113749 11 6 0 -0.863232 -1.543679 0.272804 12 6 0 -1.379949 0.813898 1.058771 13 6 0 -2.968527 -0.394378 -0.486965 14 6 0 -0.774305 -2.471406 -0.935562 15 6 0 0.493057 -1.361763 0.887432 16 6 0 -3.929557 -0.772181 0.443538 17 6 0 -3.407224 -0.214715 -1.795967 18 6 0 2.657873 -0.933088 1.062684 19 6 0 -5.260601 -0.967898 0.134774 20 6 0 -4.734068 -0.400675 -2.159105 21 6 0 -3.284842 2.422216 1.448330 22 6 0 2.398483 -1.180491 2.383468 23 6 0 -5.637347 -0.774454 -1.182089 24 6 0 3.955099 -0.572922 0.481198 25 6 0 -2.974933 3.596994 -0.248563 26 6 0 5.120979 -0.531425 1.253443 27 6 0 4.035285 -0.262150 -0.880175 28 6 0 6.332760 -0.187325 0.687116 29 6 0 5.242395 0.082583 -1.458126 30 6 0 6.399848 0.122205 -0.675541 31 6 0 7.649635 0.476268 -1.265672 32 1 0 -1.516943 -1.985106 1.025713 33 1 0 -0.337425 1.115217 1.143668 34 1 0 -1.704080 0.377417 1.998307 35 1 0 -0.100704 -2.048367 -1.676396 36 1 0 -1.755745 -2.607438 -1.386691 37 1 0 -0.394036 -3.445204 -0.632502 38 1 0 -1.025540 1.257958 -1.301458 39 1 0 -2.679313 0.072149 -2.539908 40 1 0 -5.971865 -1.256573 0.892902 41 1 0 -5.067179 -0.260426 -3.176398 42 1 0 -3.652482 1.968831 2.353573 43 1 0 3.073157 -1.159038 3.221759 44 1 0 -3.096764 4.356190 -1.002764 45 1 0 5.086784 -0.774427 2.305856 46 1 0 3.134892 -0.294412 -1.474982 47 1 0 7.228206 -0.158948 1.290652 48 1 0 5.295560 0.321829 -2.510320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432942 0.000000 3 F 8.723521 4.673610 0.000000 4 O 4.519322 4.240046 6.279673 0.000000 5 N 4.941437 3.369150 6.040331 2.975083 0.000000 6 N 2.557700 5.336987 8.666384 3.075524 4.857606 7 N 5.852727 4.487895 6.284595 2.841382 1.350186 8 N 7.008700 4.510413 5.880654 4.799406 2.183596 9 N 9.328720 12.822902 15.685239 9.473450 11.219021 10 C 3.787000 2.866016 5.650457 1.406309 2.456063 11 C 2.829774 3.119680 6.344648 2.384819 3.809203 12 C 3.543707 2.883677 6.361841 2.398171 1.445084 13 C 4.970026 2.361600 4.124055 2.411386 2.822668 14 C 3.954055 4.142352 6.359051 2.806516 4.993272 15 C 1.743381 4.157392 7.805367 2.977354 4.290324 16 C 5.209877 1.352076 3.580492 3.719777 3.282440 17 C 6.196918 3.606302 3.604981 2.741888 3.625095 18 C 2.533554 6.251071 9.921154 4.310608 5.663559 19 C 6.520471 2.334137 2.339984 4.850330 4.315285 20 C 7.351256 4.101291 2.349969 4.127215 4.584232 21 C 5.785963 3.398239 5.780937 4.212593 1.338929 22 C 1.710414 5.995824 10.105432 5.029556 5.790895 23 C 7.461949 3.583662 1.340134 4.976934 4.847347 24 C 3.971548 7.625163 11.066245 5.109823 6.664110 25 C 6.972322 4.996176 6.158298 4.057208 2.083937 26 C 4.692824 8.701693 12.365070 6.454024 7.743863 27 C 4.962942 8.058705 10.998900 4.864456 6.831466 28 C 6.063828 9.974488 13.459350 7.381830 8.795548 29 C 6.277197 9.416873 12.210321 6.034869 8.000921 30 C 6.748620 10.300139 13.393075 7.205219 8.914250 31 C 8.171460 11.688405 14.645483 8.433908 10.168918 32 H 2.788691 2.392697 6.060129 3.295888 4.033139 33 H 3.237580 3.871868 7.397298 2.524451 2.072525 34 H 3.184448 2.297187 6.429737 3.339470 2.055320 35 H 4.386367 4.975544 6.911480 2.509605 5.180920 36 H 4.820883 3.962347 5.426331 3.091382 5.112006 37 H 3.909498 4.669160 7.042553 3.830685 5.900342 38 H 5.131678 4.527002 6.303625 0.971611 2.522102 39 H 6.390378 4.478906 4.486604 2.329226 3.892930 40 H 6.938436 2.573651 2.603177 5.817622 4.982956 41 H 8.298650 5.180656 2.588989 4.749552 5.408947 42 H 5.648004 2.989279 5.847957 4.863729 2.123838 43 H 2.442647 6.799225 11.062430 6.058825 6.586183 44 H 7.925645 5.989536 6.567514 4.655830 3.121516 45 H 4.421967 8.665113 12.603649 6.929671 7.923559 46 H 4.891785 7.449623 10.080233 3.974470 6.227898 47 H 6.760981 10.823736 14.448498 8.406166 9.670224 48 H 7.097711 9.898814 12.326305 6.215551 8.357254 6 7 8 9 10 6 N 0.000000 7 N 5.203008 0.000000 8 N 7.027383 2.251544 0.000000 9 N 7.589321 10.923244 13.010422 0.000000 10 C 3.205655 2.955452 4.401861 10.342508 0.000000 11 C 2.479642 4.452607 5.824761 10.009561 1.553514 12 C 3.577018 2.420270 3.594024 10.429500 1.543455 13 C 4.635803 3.281379 4.147157 11.758913 1.526415 14 C 2.980562 5.376989 6.881287 10.011435 2.539311 15 C 1.295157 4.924448 6.455864 8.845125 2.526066 16 C 5.504947 4.074020 4.244993 12.875651 2.557989 17 C 5.433926 3.599433 4.518276 12.112254 2.540509 18 C 1.375761 6.063839 7.815604 6.845053 4.389404 19 C 6.826530 4.960356 4.705191 14.158596 3.846192 20 C 6.768729 4.566537 4.954256 13.456264 3.829658 21 C 6.082156 2.197309 1.320991 12.480318 3.520681 22 C 2.309284 6.452228 7.902144 7.752542 4.739206 23 C 7.344988 5.141124 5.021508 14.396190 4.310326 24 C 2.448338 6.836753 8.749026 5.378772 5.505046 25 C 6.508574 1.320317 1.352083 12.073300 4.057658 26 C 3.734359 7.966368 9.785445 4.820125 6.773333 27 C 2.820197 6.744454 8.839502 4.820644 5.592365 28 C 4.865044 8.864923 10.772548 3.501868 7.877313 29 C 4.201631 7.780637 9.917871 3.501867 6.883873 30 C 5.055763 8.785295 10.837162 2.586275 7.929368 31 C 6.448267 9.938344 12.015782 1.159537 9.249034 32 H 3.318588 4.917139 5.905612 10.904795 2.132878 33 H 3.016340 2.715065 4.196174 9.461544 2.150479 34 H 3.976354 3.295344 3.911193 11.031337 2.194093 35 H 2.727273 5.317012 7.084310 9.206303 2.809466 36 H 4.013091 5.451831 6.765821 10.958664 2.750613 37 H 3.219398 6.383857 7.831106 10.051164 3.485399 38 H 3.789185 2.023025 4.123978 9.713637 1.926982 39 H 5.191365 3.548494 4.891845 11.393442 2.707933 40 H 7.568425 5.763523 5.186954 15.009683 4.704455 41 H 7.498484 5.174022 5.593567 13.844797 4.699369 42 H 6.385558 3.221622 2.148508 13.037783 3.915552 43 H 3.348621 7.281472 8.626246 7.722906 5.746986 44 H 7.238773 2.096552 2.144189 12.320916 4.891287 45 H 4.094739 8.305779 9.959117 5.620099 7.045582 46 H 2.438407 6.058857 8.211853 5.637256 4.835537 47 H 5.828330 9.780660 11.619593 3.483526 8.844189 48 H 4.828216 7.978589 10.180950 3.483619 7.226892 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054488 0.000000 15 C 1.500127 2.875936 3.848034 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839908 4.483766 17 C 3.538057 3.649303 1.392199 3.572843 4.871195 18 C 3.659906 4.399543 5.860717 4.259020 2.213798 19 C 4.437052 4.368985 2.443172 4.851083 5.816030 20 C 4.712113 4.804168 2.431713 4.633002 6.126003 21 C 4.793159 2.523303 3.431999 5.994436 5.376395 22 C 3.901999 4.473138 6.136951 4.769592 2.429327 23 C 5.049811 5.066533 2.783928 5.156510 6.496899 24 C 4.919564 5.542526 6.993270 5.289491 3.573938 25 C 5.581901 3.463916 3.998490 6.491549 6.156842 26 C 6.147933 6.641525 8.275742 6.581006 4.716045 27 C 5.192990 5.851679 7.016088 5.293018 4.108645 28 C 7.334415 7.786299 9.377381 7.639403 5.959996 29 C 6.551300 7.122151 8.281902 6.557181 5.490354 30 C 7.511782 8.000720 9.384502 7.633015 6.287705 31 C 8.883467 9.330081 10.682218 8.930875 7.696156 32 H 1.090444 2.802550 2.631674 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168684 2.625031 34 H 2.715694 1.085498 2.893280 4.193788 3.014333 35 H 2.153030 4.160549 3.517789 1.086985 2.719778 36 H 2.163812 4.222209 2.679176 1.088689 3.432266 37 H 2.157666 4.687471 3.994588 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736351 39 H 3.717580 3.897310 2.125057 3.559867 4.885356 40 H 5.154132 5.039847 3.415765 5.642138 6.465780 41 H 5.587208 5.717210 3.413990 5.323396 6.974516 42 H 4.944415 2.859159 3.757819 6.230410 5.516151 43 H 4.933502 5.329273 7.130308 5.814516 3.485268 44 H 6.436163 4.443558 4.780208 7.212101 7.011037 45 H 6.334646 6.774706 8.534186 6.909335 4.843472 46 H 4.538769 5.294530 6.183681 4.506895 3.701288 47 H 8.271933 8.666057 10.353199 8.622279 6.853582 48 H 7.011178 7.585707 8.538270 6.864786 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618418 6.743392 0.000000 19 C 1.380333 2.780297 7.972732 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182564 6.835397 4.137865 4.804431 22 C 6.631299 7.218492 1.368563 7.985199 8.492136 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887263 7.714764 1.466507 9.230664 9.083088 25 C 4.525483 4.136479 7.346395 5.119517 4.767188 26 C 9.089890 9.062529 2.502921 10.450796 10.429982 27 C 8.090182 7.498790 2.474292 9.377724 8.863205 28 C 10.281854 10.051553 3.768555 11.632729 11.428962 29 C 9.405937 8.661318 3.750443 10.674913 10.012728 30 C 10.428273 9.876616 4.258809 11.739294 11.244486 31 C 11.771053 11.091113 5.685526 13.066027 12.446821 32 H 2.762394 3.830055 4.305484 3.980385 4.796184 33 H 4.117750 4.453520 3.629590 5.440120 5.704096 34 H 2.948157 4.200932 4.649672 4.234557 5.202915 35 H 4.558825 3.782810 4.044274 5.574252 4.941251 36 H 3.382804 2.935986 5.318167 4.157760 3.786402 37 H 4.561011 4.568261 4.300991 5.514456 5.516843 38 H 3.949657 2.843540 4.894628 4.995292 4.152084 39 H 3.343195 1.079627 6.517264 3.859879 2.142567 40 H 2.146529 3.859128 8.637467 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352335 4.695392 7.064567 4.016652 5.210436 43 H 7.543618 8.250130 2.210231 8.889181 9.512180 44 H 5.393100 4.649595 8.084453 5.858506 5.161943 45 H 9.206663 9.449148 2.733178 10.574470 10.794661 46 H 7.335900 6.550471 2.659925 8.574918 7.899358 47 H 11.206665 11.074417 4.641036 12.568245 12.452119 48 H 9.748072 8.748521 4.615037 10.958670 10.061749 21 22 23 24 25 21 C 0.000000 22 C 6.793685 0.000000 23 C 4.761521 8.800718 0.000000 24 C 7.894488 2.531961 9.737667 0.000000 25 C 2.087006 7.656732 5.202833 8.120720 0.000000 26 C 8.911778 3.018315 11.033243 1.399057 9.211061 27 C 8.137076 3.764816 9.690893 1.398694 8.027146 28 C 9.994369 4.398013 12.129390 2.417510 10.091071 29 C 9.307800 4.943788 10.916936 2.418221 9.018792 30 C 10.178119 5.202449 12.081170 2.792498 10.007147 31 C 11.433079 6.605730 13.345980 4.219235 11.120022 32 H 4.767448 4.221548 4.828851 5.677500 5.908414 33 H 3.238569 3.780552 6.088446 4.659875 3.879945 34 H 2.642439 4.405275 5.187708 5.935577 4.126641 35 H 6.315755 4.845786 5.702772 4.825110 6.493843 36 H 5.972679 5.788600 4.297502 6.343658 6.424696 37 H 6.863908 4.692884 5.909929 5.329663 7.510059 38 H 3.744499 5.590050 5.041201 5.597924 3.221770 39 H 4.668567 7.182810 3.363090 7.318376 4.214520 40 H 4.589344 8.502370 2.156370 9.958990 5.817358 41 H 5.635725 9.353862 2.136957 9.740490 5.275357 42 H 1.077117 6.821532 4.895529 8.236601 3.143421 43 H 7.509632 1.076279 9.768043 2.938032 8.440519 44 H 3.127857 8.504066 5.728021 8.730810 1.077052 45 H 9.002111 2.719904 11.277090 2.156547 9.519751 46 H 7.559022 4.026794 8.790245 2.139380 7.346912 47 H 10.826424 5.056088 13.115478 3.397032 10.980908 48 H 9.680177 5.882107 11.067723 3.398028 9.178415 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117861 8.060055 7.492226 8.367234 33 H 5.702425 5.011354 6.811491 6.242600 7.048861 34 H 6.925478 6.452520 8.162655 7.764494 8.537462 35 H 6.176653 4.575035 7.102050 5.756500 6.926058 36 H 7.653068 6.268409 8.693763 7.497685 8.629622 37 H 6.516309 5.460042 7.589792 6.700469 7.673664 38 H 6.892685 5.300958 7.758083 6.379112 7.537779 39 H 8.694732 6.924760 9.575932 7.995238 9.268740 40 H 11.122365 10.211548 12.352709 11.536043 12.546726 41 H 11.112852 9.387624 12.037054 10.457410 11.742802 42 H 9.188862 8.633433 10.350417 9.859301 10.659968 43 H 2.908907 4.307663 4.241893 5.305520 5.281800 44 H 9.823978 8.497659 10.602600 9.381505 10.402853 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366976 3.319214 0.000000 34 H 9.907336 2.561733 1.772711 0.000000 35 H 8.161509 3.051414 4.244651 4.686009 0.000000 36 H 9.898740 2.502801 4.719376 4.513340 1.770776 37 H 8.971036 2.478403 4.894428 4.821805 1.768307 38 H 8.710395 4.021774 2.544114 3.481985 3.453649 39 H 10.415093 4.277506 4.487891 4.651845 3.448401 40 H 13.899907 4.516052 6.118430 4.701684 6.457458 41 H 12.880642 5.765105 6.551788 6.204421 5.487496 42 H 11.960958 4.685868 3.630721 2.540686 6.707731 43 H 6.614787 5.155000 4.595951 5.165222 5.903916 44 H 11.428385 6.842703 4.767077 5.174613 7.102712 45 H 4.570367 6.834744 5.860331 6.894721 6.662679 46 H 4.584829 5.545403 4.571801 5.994226 3.685921 47 H 2.667563 8.937711 7.673583 8.976313 8.129342 48 H 2.667334 8.014716 6.761036 8.326209 5.952556 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934686 4.792289 0.000000 39 H 3.059915 4.607870 2.382198 0.000000 40 H 4.979664 6.182972 5.966926 4.938683 0.000000 41 H 4.435889 6.201007 4.706987 2.493517 4.286020 42 H 6.207207 6.988984 4.556908 5.337660 4.232768 43 H 6.830371 5.665978 6.565111 8.234291 9.340530 44 H 7.101961 8.264598 3.738746 4.570567 6.585049 45 H 7.988431 6.768042 7.382670 9.192954 11.158971 46 H 5.410750 4.805267 4.444003 5.922282 9.458629 47 H 9.688893 8.520363 8.766470 10.624761 13.251599 48 H 7.717774 7.077304 6.503383 7.978836 11.875527 41 42 43 44 45 41 H 0.000000 42 H 6.127930 0.000000 43 H 10.392737 7.468034 0.000000 44 H 5.469951 4.156116 9.291515 0.000000 45 H 11.550856 9.159832 2.245329 10.209831 0.000000 46 H 8.376750 8.114712 4.776062 7.790034 4.281943 47 H 13.082100 11.137622 4.689754 11.500054 2.448498 48 H 10.400434 10.316856 6.323668 9.432915 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900270 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5092541161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4694369554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3310 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000723 -0.000003236 -0.000002017 2 9 0.000000404 -0.000003387 -0.000000847 3 9 0.000000102 -0.000000045 -0.000000548 4 8 -0.000000244 0.000001395 0.000000653 5 7 -0.000000548 -0.000001752 0.000002963 6 7 0.000000286 0.000000134 -0.000001450 7 7 -0.000000888 -0.000000252 0.000004095 8 7 -0.000001136 -0.000002210 0.000005109 9 7 -0.000000355 0.000004893 0.000000363 10 6 -0.000000041 -0.000000242 0.000000041 11 6 0.000000458 -0.000000685 -0.000001864 12 6 -0.000000184 -0.000001800 0.000001322 13 6 0.000000025 -0.000000257 -0.000000140 14 6 0.000000608 0.000001027 -0.000003105 15 6 0.000000383 -0.000001034 -0.000001711 16 6 0.000000274 -0.000001745 -0.000000609 17 6 -0.000000091 0.000001395 0.000000201 18 6 0.000000387 -0.000000652 -0.000001260 19 6 0.000000291 -0.000001758 -0.000000677 20 6 -0.000000091 0.000001489 -0.000000000 21 6 -0.000000499 -0.000002950 0.000003570 22 6 0.000000495 -0.000002461 -0.000001658 23 6 0.000000099 -0.000000110 -0.000000374 24 6 0.000000168 0.000000521 -0.000000973 25 6 -0.000001023 -0.000000537 0.000005156 26 6 0.000000297 -0.000000137 -0.000001004 27 6 -0.000000005 0.000002372 -0.000000626 28 6 0.000000108 0.000000986 -0.000000779 29 6 -0.000000074 0.000003500 -0.000000187 30 6 -0.000000057 0.000002802 -0.000000302 31 6 -0.000000504 0.000003910 0.000000197 32 1 0.000000668 -0.000001824 -0.000002404 33 1 -0.000000261 -0.000001643 0.000001663 34 1 0.000000040 -0.000003172 0.000000783 35 1 0.000000435 0.000002202 -0.000002606 36 1 0.000000630 0.000001328 -0.000003195 37 1 0.000000937 0.000000720 -0.000004438 38 1 -0.000000515 0.000001417 0.000001897 39 1 -0.000000285 0.000002607 0.000000465 40 1 0.000000419 -0.000002980 -0.000001025 41 1 -0.000000235 0.000002744 0.000000223 42 1 -0.000000411 -0.000004231 0.000003079 43 1 0.000000581 -0.000003408 -0.000001703 44 1 -0.000001426 0.000000441 0.000006225 45 1 0.000000401 -0.000001569 -0.000001347 46 1 -0.000000086 0.000002885 -0.000000548 47 1 0.000000099 0.000000415 -0.000000716 48 1 -0.000000360 0.000004894 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001834 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 0.000000037 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= 1.77D-11 DEPred=-2.57D-12 R=-6.91D+00 Trust test=-6.91D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00102 0.00213 0.00332 0.00384 0.00616 Eigenvalues --- 0.00837 0.01005 0.01326 0.01396 0.01605 Eigenvalues --- 0.01762 0.01860 0.01929 0.02113 0.02121 Eigenvalues --- 0.02180 0.02188 0.02202 0.02226 0.02231 Eigenvalues --- 0.02233 0.02245 0.02256 0.02266 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02487 Eigenvalues --- 0.02526 0.02552 0.03261 0.03574 0.04033 Eigenvalues --- 0.04955 0.05167 0.05289 0.05490 0.05625 Eigenvalues --- 0.05676 0.05748 0.05996 0.06353 0.06571 Eigenvalues --- 0.07700 0.08244 0.08586 0.09361 0.12649 Eigenvalues --- 0.14957 0.15450 0.15571 0.15974 0.15990 Eigenvalues --- 0.15993 0.16001 0.16001 0.16003 0.16012 Eigenvalues --- 0.16017 0.16041 0.16071 0.16518 0.17230 Eigenvalues --- 0.17987 0.19620 0.20189 0.21962 0.22155 Eigenvalues --- 0.22813 0.22863 0.23125 0.23973 0.24033 Eigenvalues --- 0.24304 0.24559 0.24739 0.24986 0.25060 Eigenvalues --- 0.25191 0.25845 0.26035 0.26743 0.27602 Eigenvalues --- 0.28596 0.29431 0.29633 0.30335 0.31793 Eigenvalues --- 0.32917 0.33493 0.34516 0.34951 0.34984 Eigenvalues --- 0.35003 0.35086 0.35236 0.35514 0.35882 Eigenvalues --- 0.35931 0.35942 0.35970 0.36013 0.36055 Eigenvalues --- 0.36145 0.36324 0.36457 0.36544 0.36697 Eigenvalues --- 0.37649 0.41536 0.42243 0.42942 0.43216 Eigenvalues --- 0.43698 0.44953 0.45648 0.46283 0.46832 Eigenvalues --- 0.47090 0.47396 0.48012 0.48167 0.48370 Eigenvalues --- 0.48592 0.49463 0.49870 0.51100 0.52543 Eigenvalues --- 0.53456 0.53726 0.56016 0.57440 0.61693 Eigenvalues --- 0.65528 0.66894 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.22882965D-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= 1.02153492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008329 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 -0.00000 2.61403 R35 2.03879 0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92354 A19 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 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2.07530 A40 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A57 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 -0.00000 0.00000 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3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D30 -0.92434 -0.00000 0.00000 -0.00002 -0.00002 -0.92435 D31 1.23015 -0.00000 0.00000 -0.00002 -0.00002 1.23014 D32 -3.00356 -0.00000 0.00000 -0.00002 -0.00002 -3.00357 D33 -2.98550 -0.00000 0.00000 -0.00001 -0.00001 -2.98552 D34 -0.83101 -0.00000 0.00000 -0.00001 -0.00001 -0.83103 D35 1.21847 -0.00000 0.00000 -0.00001 -0.00001 1.21845 D36 1.17052 -0.00000 0.00000 -0.00001 -0.00001 1.17051 D37 -2.95818 -0.00000 0.00000 -0.00001 -0.00001 -2.95819 D38 -0.90870 -0.00000 0.00000 -0.00001 -0.00001 -0.90871 D39 1.28806 -0.00000 0.00000 -0.00000 -0.00000 1.28806 D40 -0.79410 -0.00000 0.00000 0.00000 0.00000 -0.79410 D41 -2.89820 -0.00000 0.00000 -0.00000 -0.00000 -2.89820 D42 -2.94946 0.00000 0.00000 -0.00000 -0.00000 -2.94947 D43 1.25155 0.00000 0.00000 -0.00000 -0.00000 1.25155 D44 -0.85254 0.00000 0.00000 -0.00000 -0.00000 -0.85255 D45 -0.83359 -0.00000 0.00000 -0.00000 -0.00000 -0.83359 D46 -2.91575 -0.00000 0.00000 0.00000 0.00000 -2.91575 D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03967 -0.00000 0.00000 -0.00001 -0.00001 -3.03969 D49 0.10175 -0.00000 0.00000 -0.00001 -0.00001 0.10173 D50 1.18417 -0.00000 0.00000 -0.00001 -0.00001 1.18416 D51 -1.95760 -0.00000 0.00000 -0.00001 -0.00001 -1.95761 D52 -0.93727 -0.00000 0.00000 -0.00001 -0.00001 -0.93728 D53 2.20415 -0.00000 0.00000 -0.00001 -0.00001 2.20413 D54 1.12656 0.00000 0.00000 -0.00001 -0.00001 1.12655 D55 -0.97278 0.00000 0.00000 -0.00001 -0.00001 -0.97279 D56 -3.06697 0.00000 0.00000 -0.00001 -0.00001 -3.06698 D57 -1.04194 0.00000 0.00000 -0.00001 -0.00001 -1.04195 D58 -3.14128 0.00000 0.00000 -0.00001 -0.00001 -3.14129 D59 1.04772 0.00000 0.00000 -0.00001 -0.00001 1.04771 D60 -3.11314 -0.00000 0.00000 -0.00001 -0.00001 -3.11315 D61 1.07070 -0.00000 0.00000 -0.00001 -0.00001 1.07069 D62 -1.02349 -0.00000 0.00000 -0.00001 -0.00001 -1.02349 D63 1.84527 -0.00000 0.00000 -0.00004 -0.00004 1.84522 D64 -1.29012 -0.00000 0.00000 -0.00004 -0.00004 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D83 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D84 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13920 -0.00000 0.00000 -0.00001 -0.00001 -3.13921 D87 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14007 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.06752 -0.00000 0.00000 -0.00008 -0.00008 -3.06760 D90 0.07379 -0.00000 0.00000 -0.00008 -0.00008 0.07371 D91 0.07628 -0.00000 0.00000 -0.00009 -0.00009 0.07619 D92 -3.06559 -0.00000 0.00000 -0.00009 -0.00009 -3.06568 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D95 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13947 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0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00130 D121 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000526 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-3.272310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746127 -1.565407 2.600277 2 9 0 -3.557377 -0.953355 1.730678 3 9 0 -6.923457 -0.956997 -1.511563 4 8 0 -0.782679 0.321605 -1.211009 5 7 0 -2.189149 1.986010 0.814503 6 7 0 1.564815 -1.041862 0.234378 7 7 0 -1.981147 2.728963 -0.293539 8 7 0 -3.804643 3.455107 0.809652 9 7 0 8.665392 0.763542 -1.745557 10 6 0 -1.503742 -0.182132 -0.113730 11 6 0 -0.863221 -1.543651 0.272799 12 6 0 -1.379985 0.813903 1.058812 13 6 0 -2.968527 -0.394365 -0.486965 14 6 0 -0.774287 -2.471357 -0.935582 15 6 0 0.493067 -1.361729 0.887427 16 6 0 -3.929557 -0.772216 0.443517 17 6 0 -3.407216 -0.214665 -1.795964 18 6 0 2.657885 -0.933058 1.062676 19 6 0 -5.260596 -0.967947 0.134736 20 6 0 -4.734054 -0.400636 -2.159119 21 6 0 -3.284923 2.422170 1.448360 22 6 0 2.398488 -1.180426 2.383466 23 6 0 -5.637333 -0.774466 -1.182123 24 6 0 3.955117 -0.572920 0.481185 25 6 0 -2.974989 3.596999 -0.248493 26 6 0 5.120978 -0.531320 1.253453 27 6 0 4.035330 -0.262283 -0.880217 28 6 0 6.332766 -0.187256 0.687119 29 6 0 5.242447 0.082412 -1.458175 30 6 0 6.399882 0.122135 -0.675568 31 6 0 7.649676 0.476160 -1.265705 32 1 0 -1.516924 -1.985100 1.025703 33 1 0 -0.337467 1.115237 1.143727 34 1 0 -1.704121 0.377399 1.998336 35 1 0 -0.100699 -2.048294 -1.676414 36 1 0 -1.755727 -2.607399 -1.386706 37 1 0 -0.393996 -3.445153 -0.632542 38 1 0 -1.025545 1.258021 -1.301396 39 1 0 -2.679304 0.072237 -2.539891 40 1 0 -5.971859 -1.256661 0.892849 41 1 0 -5.067159 -0.260358 -3.176409 42 1 0 -3.652581 1.968754 2.353580 43 1 0 3.073159 -1.158963 3.221759 44 1 0 -3.096815 4.356213 -1.002677 45 1 0 5.086764 -0.774208 2.305892 46 1 0 3.134953 -0.294623 -1.475043 47 1 0 7.228197 -0.158798 1.290675 48 1 0 5.295632 0.321551 -2.510392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432940 0.000000 3 F 8.723526 4.673610 0.000000 4 O 4.519288 4.240047 6.279674 0.000000 5 N 4.941396 3.369168 6.040327 2.975080 0.000000 6 N 2.557700 5.337003 8.666387 3.075535 4.857653 7 N 5.852675 4.487920 6.284609 2.841382 1.350186 8 N 7.008666 4.510429 5.880621 4.799393 2.183596 9 N 9.328721 12.822950 15.685255 9.473495 11.219153 10 C 3.786977 2.866015 5.650457 1.406309 2.456061 11 C 2.829775 3.119670 6.344649 2.384818 3.809204 12 C 3.543668 2.883685 6.361838 2.398169 1.445084 13 C 4.970015 2.361600 4.124055 2.411386 2.822664 14 C 3.954074 4.142326 6.359035 2.806522 4.993270 15 C 1.743381 4.157396 7.805369 2.977344 4.290333 16 C 5.209873 1.352077 3.580492 3.719777 3.282447 17 C 6.196910 3.606303 3.604982 2.741888 3.625079 18 C 2.533555 6.251090 9.921159 4.310604 5.663593 19 C 6.520473 2.334137 2.339984 4.850331 4.315291 20 C 7.351253 4.101291 2.349968 4.127215 4.584218 21 C 5.785935 3.398250 5.780903 4.212581 1.338929 22 C 1.710414 5.995834 10.105436 5.029530 5.790887 23 C 7.461951 3.583662 1.340135 4.976934 4.847342 24 C 3.971548 7.625190 11.066251 5.109834 6.664174 25 C 6.972276 4.996200 6.158297 4.057199 2.083937 26 C 4.692823 8.701707 12.365068 6.454008 7.743873 27 C 4.962945 8.058756 10.998919 4.864520 6.831620 28 C 6.063828 9.974510 13.459351 7.381828 8.795586 29 C 6.277200 9.416927 12.210342 6.034936 8.001086 30 C 6.748622 10.300180 13.393086 7.205253 8.914359 31 C 8.171462 11.688450 14.645497 8.433949 10.169040 32 H 2.788696 2.392684 6.060141 3.295889 4.033138 33 H 3.237525 3.871874 7.397295 2.524450 2.072524 34 H 3.184421 2.297196 6.429734 3.339470 2.055320 35 H 4.386386 4.975520 6.911449 2.509606 5.180917 36 H 4.820897 3.962308 5.426311 3.091401 5.112004 37 H 3.909532 4.669137 7.042546 3.830687 5.900342 38 H 5.131630 4.527011 6.303637 0.971611 2.522097 39 H 6.390366 4.478907 4.486603 2.329227 3.892909 40 H 6.938441 2.573650 2.603178 5.817622 4.982966 41 H 8.298648 5.180656 2.588988 4.749552 5.408928 42 H 5.647989 2.989279 5.847904 4.863715 2.123838 43 H 2.442645 6.799236 11.062435 6.058796 6.586169 44 H 7.925595 5.989563 6.567523 4.655823 3.121516 45 H 4.421967 8.665111 12.603641 6.929629 7.923506 46 H 4.891791 7.449688 10.080262 3.974581 6.228111 47 H 6.760979 10.823749 14.448493 8.406149 9.670229 48 H 7.097714 9.898880 12.326332 6.215647 8.357469 6 7 8 9 10 6 N 0.000000 7 N 5.203044 0.000000 8 N 7.027428 2.251544 0.000000 9 N 7.589323 10.923371 13.010587 0.000000 10 C 3.205676 2.955456 4.401850 10.342555 0.000000 11 C 2.479642 4.452610 5.824754 10.009564 1.553515 12 C 3.577066 2.420270 3.594024 10.429603 1.543455 13 C 4.635814 3.281389 4.147137 11.758948 1.526414 14 C 2.980546 5.376994 6.881270 10.011402 2.539310 15 C 1.295156 4.924447 6.455871 8.845127 2.526066 16 C 5.504958 4.074041 4.244988 12.875688 2.557987 17 C 5.433933 3.599431 4.518232 12.112278 2.540509 18 C 1.375761 6.063855 7.815643 6.845054 4.389415 19 C 6.826538 4.960378 4.705181 14.158626 3.846192 20 C 6.768733 4.566539 4.954207 13.456281 3.829657 21 C 6.082206 2.197309 1.320990 12.480472 3.520670 22 C 2.309284 6.452200 7.902145 7.752543 4.739196 23 C 7.344992 5.141138 5.021476 14.396211 4.310325 24 C 2.448339 6.836802 8.749100 5.378774 5.505068 25 C 6.508611 1.320317 1.352083 12.073448 4.057654 26 C 3.734362 7.966354 9.785462 4.820125 6.773332 27 C 2.820196 6.744608 8.839673 4.820644 5.592427 28 C 4.865047 8.864940 10.772598 3.501868 7.877324 29 C 4.201632 7.780805 9.918062 3.501868 6.883937 30 C 5.055765 8.785394 10.837292 2.586275 7.929408 31 C 6.448269 9.938459 12.015933 1.159537 9.249078 32 H 3.318585 4.917143 5.905607 10.904792 2.132879 33 H 3.016400 2.715056 4.196177 9.461666 2.150479 34 H 3.976404 3.295344 3.911196 11.031439 2.194094 35 H 2.727264 5.317012 7.084289 9.206278 2.809462 36 H 4.013080 5.451843 6.765799 10.958638 2.750616 37 H 3.219363 6.383861 7.831093 10.051091 3.485399 38 H 3.789199 2.023023 4.123966 9.713704 1.926984 39 H 5.191371 3.548481 4.891792 11.393463 2.707934 40 H 7.568433 5.763550 5.186956 15.009715 4.704454 41 H 7.498486 5.174017 5.593507 13.844806 4.699369 42 H 6.385612 3.221622 2.148507 13.037942 3.915537 43 H 3.348621 7.281435 8.626243 7.722909 5.746974 44 H 7.238806 2.096553 2.144189 12.321066 4.891286 45 H 4.094745 8.305698 9.959064 5.620098 7.045558 46 H 2.438405 6.059084 8.212082 5.637256 4.835630 47 H 5.828333 9.780640 11.619606 3.483525 8.844188 48 H 4.828214 7.978821 10.181202 3.483621 7.226975 11 12 13 14 15 11 C 0.000000 12 C 2.538291 0.000000 13 C 2.516032 2.524441 0.000000 14 C 1.526018 3.890682 3.054479 0.000000 15 C 1.500127 2.875947 3.848036 2.482101 0.000000 16 C 3.166492 3.065073 1.390017 3.839886 4.483769 17 C 3.538064 3.649296 1.392199 3.572846 4.871196 18 C 3.659907 4.399577 5.860724 4.259014 2.213799 19 C 4.437049 4.368986 2.443172 4.851061 5.816034 20 C 4.712118 4.804160 2.431712 4.632999 6.126005 21 C 4.793154 2.523304 3.431976 5.994421 5.376407 22 C 3.901999 4.473133 6.136947 4.769600 2.429327 23 C 5.049812 5.066529 2.783927 5.156495 6.496902 24 C 4.919565 5.542584 6.993285 5.289475 3.573939 25 C 5.581899 3.463915 3.998487 6.491542 6.156843 26 C 6.147937 6.641538 8.275741 6.581015 4.716048 27 C 5.192990 5.851807 7.016131 5.292965 4.108645 28 C 7.334418 7.786334 9.377388 7.639402 5.959999 29 C 6.551300 7.122283 8.281948 6.557128 5.490355 30 C 7.511784 8.000809 9.384531 7.632987 6.287707 31 C 8.883470 9.330178 10.682250 8.930844 7.696158 32 H 1.090444 2.802546 2.631682 2.152811 2.108976 33 H 2.846862 1.088511 3.443912 4.168692 2.625041 34 H 2.715700 1.085498 2.893279 4.193790 3.014352 35 H 2.153030 4.160553 3.517770 1.086985 2.719782 36 H 2.163812 4.222208 2.679167 1.088689 3.432266 37 H 2.157666 4.687473 3.994585 1.088454 2.727241 38 H 3.217734 2.427643 2.677472 3.755690 3.736338 39 H 3.717591 3.897301 2.125058 3.559883 4.885357 40 H 5.154126 5.039850 3.415765 5.642110 6.465783 41 H 5.587216 5.717201 3.413990 5.323399 6.974518 42 H 4.944408 2.859160 3.757786 6.230389 5.516169 43 H 4.933501 5.329262 7.130302 5.814525 3.485268 44 H 6.436162 4.443557 4.780210 7.212097 7.011034 45 H 6.334653 6.774670 8.534169 6.909369 4.843477 46 H 4.538768 5.294706 6.183745 4.506810 3.701289 47 H 8.271936 8.666066 10.353196 8.622290 6.853584 48 H 7.011177 7.585874 8.538332 6.864712 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618430 6.743394 0.000000 19 C 1.380334 2.780298 7.972743 0.000000 20 C 2.749364 1.388152 8.081101 2.420921 0.000000 21 C 3.410185 4.182522 6.835443 4.137847 4.804385 22 C 6.631304 7.218485 1.368562 7.985205 8.492132 23 C 2.357799 2.379833 8.595052 1.383288 1.382094 24 C 7.887282 7.714771 1.466507 9.230679 9.083092 25 C 4.525496 4.136456 7.346417 5.119531 4.767168 26 C 9.089895 9.062522 2.502921 10.450801 10.429975 27 C 8.090224 7.498823 2.474293 9.377756 8.863228 28 C 10.281867 10.051552 3.768556 11.632740 11.428958 29 C 9.405981 8.661352 3.750444 10.674949 10.012753 30 C 10.428303 9.876633 4.258810 11.739319 11.244498 31 C 11.771088 11.091134 5.685528 13.066055 12.446835 32 H 2.762395 3.830071 4.305484 3.980389 4.796200 33 H 4.117752 4.453513 3.629630 5.440121 5.704089 34 H 2.948159 4.200927 4.649715 4.234558 5.202909 35 H 4.558798 3.782795 4.044274 5.574222 4.941230 36 H 3.382773 2.935998 5.318163 4.157727 3.786404 37 H 4.560996 4.568270 4.300973 5.514440 5.516848 38 H 3.949667 2.843546 4.894622 4.995304 4.152092 39 H 3.343195 1.079627 6.517262 3.859880 2.142566 40 H 2.146529 3.859128 8.637479 1.078883 3.402859 41 H 3.828839 2.159428 8.837346 3.391428 1.079591 42 H 3.352308 4.695342 7.064625 4.016615 5.210378 43 H 7.543622 8.250121 2.210232 8.889188 9.512175 44 H 5.393118 4.649579 8.084469 5.858527 5.161930 45 H 9.206654 9.449127 2.733180 10.574465 10.794644 46 H 7.335957 6.550523 2.659927 8.574963 7.899396 47 H 11.206669 11.074406 4.641036 12.568248 12.452108 48 H 9.748129 8.748571 4.615037 10.958716 10.061786 21 22 23 24 25 21 C 0.000000 22 C 6.793695 0.000000 23 C 4.761487 8.800720 0.000000 24 C 7.894566 2.531961 9.737675 0.000000 25 C 2.087006 7.656714 5.202831 8.120777 0.000000 26 C 8.911805 3.018313 11.033241 1.399057 9.211055 27 C 8.137239 3.764819 9.690918 1.398694 8.027310 28 C 9.994425 4.398013 12.129392 2.417511 10.091098 29 C 9.307979 4.943791 10.916963 2.418222 9.018975 30 C 10.178246 5.202451 12.081185 2.792500 10.007261 31 C 11.433222 6.605732 13.345998 4.219237 11.120156 32 H 4.767440 4.221549 4.828862 5.677498 5.908414 33 H 3.238576 3.780539 6.088443 4.659948 3.879941 34 H 2.642442 4.405286 5.187705 5.935640 4.126642 35 H 6.315738 4.845798 5.702744 4.825101 6.493831 36 H 5.972655 5.788605 4.297484 6.343647 6.424693 37 H 6.863897 4.692895 5.909923 5.329624 7.510055 38 H 3.744488 5.590013 5.041212 5.597940 3.221763 39 H 4.668522 7.182798 3.363090 7.318379 4.214484 40 H 4.589337 8.502380 2.156370 9.959007 5.817380 41 H 5.635673 9.353857 2.136957 9.740490 5.275327 42 H 1.077117 6.821559 4.895477 8.236688 3.143421 43 H 7.509639 1.076279 9.768045 2.938033 8.440493 44 H 3.127857 8.504040 5.728028 8.730861 1.077052 45 H 9.002075 2.719900 11.277079 2.156548 9.519674 46 H 7.559237 4.026800 8.790282 2.139380 7.347145 47 H 10.826447 5.056086 13.115474 3.397032 10.980895 48 H 9.680405 5.882110 11.067759 3.398028 9.178667 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782154 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404937 2.404322 1.398979 1.397750 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799050 6.117855 8.060057 7.492220 8.367232 33 H 5.702439 5.011513 6.811533 6.242761 7.048968 34 H 6.925503 6.452639 8.162699 7.764618 8.537551 35 H 6.176669 4.574986 7.102057 5.756452 6.926038 36 H 7.653078 6.268368 8.693765 7.497642 8.629601 37 H 6.516313 5.459938 7.589778 6.700364 7.673602 38 H 6.892658 5.301054 7.758077 6.379214 7.537829 39 H 8.694719 6.924791 9.575925 7.995271 9.268755 40 H 11.122373 10.211580 12.352722 11.536078 12.546752 41 H 11.112841 9.387641 12.037046 10.457428 11.742808 42 H 9.188905 8.633594 10.350489 9.859477 10.660101 43 H 2.908904 4.307669 4.241892 5.305526 5.281804 44 H 9.823961 8.497823 10.602618 9.381692 10.402964 45 H 1.080645 3.393946 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861668 2.141022 3.387124 47 H 2.140218 3.862367 1.080225 3.399641 2.152008 48 H 3.863214 2.141657 3.399795 1.080360 2.150747 31 32 33 34 35 31 C 0.000000 32 H 9.763959 0.000000 33 H 8.367092 3.319208 0.000000 34 H 9.907433 2.561730 1.772711 0.000000 35 H 8.161486 3.051414 4.244666 4.686015 0.000000 36 H 9.898715 2.502798 4.719383 4.513335 1.770776 37 H 8.970967 2.478406 4.894434 4.821809 1.768307 38 H 8.710456 4.021775 2.544104 3.481981 3.453650 39 H 10.415111 4.277525 4.487883 4.651839 3.448398 40 H 13.899936 4.516051 6.118432 4.701685 6.457424 41 H 12.880650 5.765123 6.551780 6.204414 5.487479 42 H 11.961106 4.685856 3.630732 2.540690 6.707712 43 H 6.614791 5.155001 4.595930 5.165227 5.903930 44 H 11.428519 6.842706 4.767072 5.174615 7.102700 45 H 4.570366 6.834752 5.860283 6.894701 6.662719 46 H 4.584828 5.545394 4.572019 5.994381 3.685831 47 H 2.667563 8.937714 7.673593 8.976335 8.129362 48 H 2.667334 8.014707 6.761237 8.326361 5.952484 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934707 4.792292 0.000000 39 H 3.059948 4.607889 2.382199 0.000000 40 H 4.979622 6.182950 5.966939 4.938683 0.000000 41 H 4.435902 6.201018 4.706994 2.493517 4.286020 42 H 6.207171 6.988969 4.556897 5.337612 4.232740 43 H 6.830377 5.665992 6.565068 8.234276 9.340542 44 H 7.101964 8.264595 3.738741 4.570535 6.585078 45 H 7.988463 6.768092 7.382602 9.192927 11.158969 46 H 5.410682 4.805115 4.444165 5.922337 9.458671 47 H 9.688906 8.520371 8.766440 10.624744 13.251605 48 H 7.717712 7.077163 6.503532 7.978887 11.875570 41 42 43 44 45 41 H 0.000000 42 H 6.127867 0.000000 43 H 10.392730 7.468060 0.000000 44 H 5.469927 4.156116 9.291480 0.000000 45 H 11.550836 9.159818 2.245318 10.209741 0.000000 46 H 8.376781 8.114915 4.776071 7.790271 4.281943 47 H 13.082084 11.137665 4.689750 11.500028 2.448496 48 H 10.400463 10.317074 6.323675 9.433179 4.943775 46 47 48 46 H 0.000000 47 H 4.941891 0.000000 48 H 2.473894 4.291113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900290 0.0620528 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5078381662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4680209885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3573 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3319 2916. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000003254 -0.000002139 2 9 0.000000310 -0.000003310 -0.000000946 3 9 0.000000282 -0.000000027 -0.000000421 4 8 -0.000000030 0.000001190 0.000000569 5 7 -0.000000398 -0.000001953 0.000002881 6 7 0.000000461 0.000000187 -0.000001522 7 7 -0.000000695 -0.000000212 0.000004021 8 7 -0.000000706 -0.000002043 0.000005078 9 7 -0.000000368 0.000004949 0.000000334 10 6 0.000000300 -0.000000297 -0.000000057 11 6 0.000000301 -0.000000457 -0.000001745 12 6 -0.000000241 -0.000001482 0.000001531 13 6 -0.000000106 -0.000000252 -0.000000221 14 6 0.000000658 0.000000794 -0.000003260 15 6 0.000000507 -0.000001038 -0.000001547 16 6 -0.000000077 -0.000001968 -0.000000279 17 6 -0.000000121 0.000001341 0.000000109 18 6 -0.000000128 -0.000000698 -0.000001445 19 6 0.000000717 -0.000001666 -0.000000463 20 6 -0.000000182 0.000001426 0.000000061 21 6 -0.000000630 -0.000002947 0.000003837 22 6 0.000000768 -0.000002521 -0.000001517 23 6 -0.000000156 -0.000000045 -0.000000835 24 6 0.000000461 0.000000585 -0.000000863 25 6 -0.000001671 -0.000000485 0.000005202 26 6 0.000000256 -0.000000231 -0.000000910 27 6 -0.000000042 0.000002458 -0.000000952 28 6 0.000000077 0.000000869 -0.000000340 29 6 -0.000000434 0.000003465 -0.000000252 30 6 -0.000000105 0.000002860 -0.000000387 31 6 -0.000000285 0.000003891 0.000000166 32 1 0.000000631 -0.000001813 -0.000002406 33 1 -0.000000305 -0.000001617 0.000001773 34 1 0.000000045 -0.000003272 0.000000636 35 1 0.000000458 0.000002227 -0.000002624 36 1 0.000000683 0.000001367 -0.000003144 37 1 0.000000904 0.000000778 -0.000004438 38 1 -0.000000661 0.000001384 0.000001918 39 1 -0.000000257 0.000002606 0.000000511 40 1 0.000000353 -0.000002967 -0.000001031 41 1 -0.000000242 0.000002732 0.000000194 42 1 -0.000000380 -0.000004237 0.000003015 43 1 0.000000671 -0.000003403 -0.000001738 44 1 -0.000001322 0.000000377 0.000006177 45 1 0.000000379 -0.000001566 -0.000001398 46 1 -0.000000009 0.000002908 -0.000000475 47 1 0.000000174 0.000000411 -0.000000704 48 1 -0.000000355 0.000004959 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000092 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= 1.68D-10 DEPred=-3.27D-11 R=-5.13D+00 Trust test=-5.13D+00 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00099 0.00251 0.00346 0.00352 0.00631 Eigenvalues --- 0.00820 0.01006 0.01320 0.01398 0.01605 Eigenvalues --- 0.01741 0.01863 0.01935 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02202 0.02225 0.02232 Eigenvalues --- 0.02233 0.02244 0.02256 0.02268 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02527 0.02552 0.03264 0.03589 0.04007 Eigenvalues --- 0.04952 0.05157 0.05303 0.05475 0.05614 Eigenvalues --- 0.05675 0.05747 0.05999 0.06359 0.06574 Eigenvalues --- 0.07714 0.08196 0.08601 0.09318 0.12627 Eigenvalues --- 0.14791 0.15410 0.15573 0.15979 0.15987 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16014 Eigenvalues --- 0.16017 0.16041 0.16069 0.16508 0.17234 Eigenvalues --- 0.17937 0.19625 0.20150 0.21962 0.22155 Eigenvalues --- 0.22674 0.22850 0.23122 0.23927 0.24017 Eigenvalues --- 0.24317 0.24574 0.24733 0.24983 0.25067 Eigenvalues --- 0.25212 0.25856 0.26100 0.26741 0.27449 Eigenvalues --- 0.28532 0.29460 0.29572 0.30277 0.31660 Eigenvalues --- 0.32923 0.33493 0.34485 0.34960 0.34986 Eigenvalues --- 0.35004 0.35100 0.35227 0.35514 0.35889 Eigenvalues --- 0.35931 0.35941 0.35972 0.36010 0.36059 Eigenvalues --- 0.36146 0.36318 0.36457 0.36551 0.36700 Eigenvalues --- 0.37650 0.41491 0.42235 0.42947 0.43132 Eigenvalues --- 0.43667 0.44942 0.45543 0.46310 0.46801 Eigenvalues --- 0.47089 0.47407 0.48019 0.48164 0.48360 Eigenvalues --- 0.48600 0.49434 0.49946 0.51096 0.52437 Eigenvalues --- 0.53456 0.53737 0.55983 0.57432 0.61458 Eigenvalues --- 0.65531 0.66923 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.09140175D-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: 0.46272 0.53728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004468 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 -0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 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1.92603 A55 2.14132 -0.00000 -0.00000 -0.00000 -0.00000 2.14132 A56 2.21581 0.00000 0.00000 -0.00000 0.00000 2.21581 A57 1.92423 -0.00000 -0.00000 -0.00000 -0.00000 1.92423 A58 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A59 2.25141 -0.00000 -0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 -0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 -0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 0.00000 -0.00000 0.00000 -0.00000 2.08428 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 -0.00000 -0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 -0.00000 -0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10855 -0.00000 -0.00000 -0.00000 -0.00000 2.10855 A70 2.09962 -0.00000 -0.00000 0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 -0.00000 -0.00000 -0.00000 -0.00000 2.10893 A73 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-3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D81 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D83 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D84 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D85 0.00364 -0.00000 -0.00000 -0.00000 -0.00000 0.00364 D86 -3.13921 -0.00000 0.00000 -0.00000 0.00000 -3.13920 D87 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 D88 0.00027 -0.00000 0.00000 -0.00000 0.00000 0.00027 D89 -3.06760 0.00000 0.00004 -0.00000 0.00004 -3.06756 D90 0.07371 0.00000 0.00004 -0.00000 0.00004 0.07375 D91 0.07619 0.00000 0.00005 -0.00000 0.00004 0.07624 D92 -3.06568 0.00000 0.00005 -0.00000 0.00004 -3.06564 D93 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D95 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D96 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D97 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 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D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D120 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.954079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565448 2.600275 2 9 0 -3.557373 -0.953317 1.730690 3 9 0 -6.923468 -0.956985 -1.511534 4 8 0 -0.782679 0.321572 -1.211032 5 7 0 -2.189121 1.986012 0.814474 6 7 0 1.564807 -1.041869 0.234381 7 7 0 -1.981133 2.728946 -0.293584 8 7 0 -3.804592 3.455134 0.809637 9 7 0 8.665368 0.763618 -1.745534 10 6 0 -1.503739 -0.182146 -0.113742 11 6 0 -0.863227 -1.543666 0.272800 12 6 0 -1.379966 0.813901 1.058788 13 6 0 -2.968528 -0.394372 -0.486966 14 6 0 -0.774296 -2.471383 -0.935573 15 6 0 0.493062 -1.361747 0.887429 16 6 0 -3.929557 -0.772197 0.443529 17 6 0 -3.407221 -0.214694 -1.795966 18 6 0 2.657878 -0.933074 1.062679 19 6 0 -5.260599 -0.967920 0.134757 20 6 0 -4.734063 -0.400659 -2.159112 21 6 0 -3.284875 2.422198 1.448349 22 6 0 2.398486 -1.180463 2.383466 23 6 0 -5.637342 -0.774460 -1.182105 24 6 0 3.955107 -0.572921 0.481192 25 6 0 -2.974961 3.596997 -0.248530 26 6 0 5.120977 -0.531374 1.253449 27 6 0 4.035307 -0.262213 -0.880195 28 6 0 6.332762 -0.187291 0.687120 29 6 0 5.242421 0.082502 -1.458148 30 6 0 6.399865 0.122172 -0.675552 31 6 0 7.649655 0.476218 -1.265684 32 1 0 -1.516934 -1.985103 1.025706 33 1 0 -0.337444 1.115227 1.143694 34 1 0 -1.704099 0.377408 1.998318 35 1 0 -0.100699 -2.048334 -1.676405 36 1 0 -1.755735 -2.607418 -1.386701 37 1 0 -0.394019 -3.445180 -0.632522 38 1 0 -1.025547 1.257986 -1.301434 39 1 0 -2.679311 0.072188 -2.539901 40 1 0 -5.971863 -1.256612 0.892879 41 1 0 -5.067171 -0.260398 -3.176404 42 1 0 -3.652519 1.968801 2.353584 43 1 0 3.073159 -1.159007 3.221757 44 1 0 -3.096792 4.356200 -1.002723 45 1 0 5.086773 -0.774322 2.305874 46 1 0 3.134922 -0.294513 -1.475012 47 1 0 7.228201 -0.158875 1.290666 48 1 0 5.295596 0.321697 -2.510353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432942 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519308 4.240047 6.279674 0.000000 5 N 4.941419 3.369157 6.040330 2.975082 0.000000 6 N 2.557700 5.336995 8.666386 3.075529 4.857628 7 N 5.852706 4.487904 6.284598 2.841382 1.350186 8 N 7.008684 4.510422 5.880648 4.799404 2.183596 9 N 9.328720 12.822925 15.685249 9.473473 11.219083 10 C 3.786990 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119676 6.344649 2.384818 3.809203 12 C 3.543690 2.883681 6.361840 2.398171 1.445084 13 C 4.970021 2.361600 4.124055 2.411386 2.822667 14 C 3.954063 4.142343 6.359045 2.806518 4.993272 15 C 1.743381 4.157394 7.805368 2.977350 4.290328 16 C 5.209875 1.352076 3.580492 3.719777 3.282443 17 C 6.196915 3.606302 3.604982 2.741888 3.625089 18 C 2.533555 6.251080 9.921157 4.310607 5.663574 19 C 6.520471 2.334137 2.339984 4.850330 4.315288 20 C 7.351255 4.101291 2.349969 4.127215 4.584227 21 C 5.785950 3.398246 5.780930 4.212591 1.338929 22 C 1.710414 5.995829 10.105434 5.029546 5.790893 23 C 7.461950 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625176 11.066249 5.109830 6.664140 25 C 6.972302 4.996186 6.158298 4.057206 2.083937 26 C 4.692823 8.701699 12.365070 6.454017 7.743867 27 C 4.962944 8.058731 10.998911 4.864488 6.831539 28 C 6.063827 9.974498 13.459352 7.381831 8.795565 29 C 6.277198 9.416899 12.210334 6.034903 8.000999 30 C 6.748621 10.300158 13.393082 7.205237 8.914301 31 C 8.171461 11.688426 14.645492 8.433929 10.168975 32 H 2.788693 2.392692 6.060134 3.295888 4.033139 33 H 3.237555 3.871870 7.397298 2.524452 2.072525 34 H 3.184437 2.297190 6.429735 3.339470 2.055320 35 H 4.386374 4.975536 6.911469 2.509606 5.180920 36 H 4.820890 3.962332 5.426323 3.091388 5.112005 37 H 3.909513 4.669150 7.042549 3.830686 5.900342 38 H 5.131659 4.527006 6.303627 0.971611 2.522101 39 H 6.390373 4.478907 4.486603 2.329227 3.892922 40 H 6.938439 2.573650 2.603177 5.817623 4.982960 41 H 8.298649 5.180656 2.588989 4.749552 5.408940 42 H 5.647994 2.989285 5.847945 4.863726 2.123838 43 H 2.442647 6.799231 11.062432 6.058813 6.586178 44 H 7.925624 5.989546 6.567517 4.655828 3.121516 45 H 4.421966 8.665110 12.603645 6.929652 7.923532 46 H 4.891788 7.449656 10.080249 3.974525 6.228000 47 H 6.760979 10.823741 14.448496 8.406160 9.670225 48 H 7.097713 9.898847 12.326322 6.215599 8.357357 6 7 8 9 10 6 N 0.000000 7 N 5.203025 0.000000 8 N 7.027404 2.251544 0.000000 9 N 7.589322 10.923307 13.010498 0.000000 10 C 3.205665 2.955453 4.401859 10.342531 0.000000 11 C 2.479642 4.452607 5.824760 10.009563 1.553514 12 C 3.577040 2.420270 3.594024 10.429548 1.543455 13 C 4.635808 3.281381 4.147153 11.758931 1.526415 14 C 2.980555 5.376990 6.881283 10.011420 2.539311 15 C 1.295157 4.924448 6.455867 8.845126 2.526066 16 C 5.504953 4.074026 4.244995 12.875669 2.557989 17 C 5.433930 3.599430 4.518264 12.112268 2.540509 18 C 1.375761 6.063849 7.815621 6.845053 4.389409 19 C 6.826534 4.960362 4.705192 14.158611 3.846192 20 C 6.768731 4.566535 4.954243 13.456275 3.829658 21 C 6.082178 2.197309 1.320991 12.480387 3.520679 22 C 2.309284 6.452219 7.902144 7.752542 4.739202 23 C 7.344991 5.141127 5.021501 14.396202 4.310326 24 C 2.448339 6.836779 8.749060 5.378773 5.505057 25 C 6.508592 1.320317 1.352083 12.073372 4.057657 26 C 3.734361 7.966364 9.785449 4.820125 6.773332 27 C 2.820197 6.744530 8.839583 4.820644 5.592396 28 C 4.865046 8.864934 10.772568 3.501868 7.877319 29 C 4.201632 7.780720 9.917961 3.501867 6.883905 30 C 5.055764 8.785345 10.837221 2.586275 7.929388 31 C 6.448268 9.938402 12.015851 1.159537 9.249056 32 H 3.318587 4.917140 5.905612 10.904793 2.132879 33 H 3.016367 2.715063 4.196174 9.461601 2.150480 34 H 3.976376 3.295344 3.911194 11.031383 2.194093 35 H 2.727267 5.317012 7.084306 9.206290 2.809465 36 H 4.013085 5.451833 6.765815 10.958651 2.750613 37 H 3.219383 6.383858 7.831103 10.051132 3.485399 38 H 3.789194 2.023024 4.123975 9.713673 1.926982 39 H 5.191368 3.548487 4.891829 11.393455 2.707934 40 H 7.568429 5.763531 5.186959 15.009699 4.704455 41 H 7.498485 5.174018 5.593550 13.844805 4.699369 42 H 6.385581 3.221622 2.148507 13.037851 3.915549 43 H 3.348621 7.281460 8.626244 7.722906 5.746982 44 H 7.238790 2.096552 2.144190 12.320991 4.891287 45 H 4.094742 8.305742 9.959087 5.620099 7.045570 46 H 2.438407 6.058968 8.211963 5.637255 4.835583 47 H 5.828331 9.780653 11.619595 3.483526 8.844189 48 H 4.828216 7.978703 10.181070 3.483619 7.226933 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054485 0.000000 15 C 1.500127 2.875941 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839899 4.483768 17 C 3.538060 3.649301 1.392199 3.572844 4.871195 18 C 3.659906 4.399559 5.860721 4.259017 2.213798 19 C 4.437051 4.368986 2.443172 4.851074 5.816032 20 C 4.712115 4.804165 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431994 5.994433 5.376400 22 C 3.901999 4.473137 6.136950 4.769595 2.429327 23 C 5.049812 5.066532 2.783928 5.156504 6.496901 24 C 4.919565 5.542553 6.993278 5.289484 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147935 6.641530 8.275742 6.581010 4.716046 27 C 5.192991 5.851739 7.016110 5.292993 4.108646 28 C 7.334417 7.786314 9.377385 7.639403 5.959997 29 C 6.551301 7.122213 8.281925 6.557156 5.490355 30 C 7.511783 8.000761 9.384517 7.633002 6.287706 31 C 8.883469 9.330126 10.682235 8.930861 7.696157 32 H 1.090444 2.802548 2.631677 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168688 2.625035 34 H 2.715696 1.085497 2.893279 4.193789 3.014341 35 H 2.153030 4.160552 3.517783 1.086985 2.719779 36 H 2.163812 4.222208 2.679172 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727243 38 H 3.217734 2.427647 2.677465 3.755685 3.736347 39 H 3.717584 3.897307 2.125057 3.559874 4.885356 40 H 5.154130 5.039848 3.415765 5.642127 6.465781 41 H 5.587211 5.717207 3.413990 5.323397 6.974517 42 H 4.944415 2.859159 3.757812 6.230406 5.516158 43 H 4.933502 5.329270 7.130306 5.814519 3.485268 44 H 6.436163 4.443558 4.780208 7.212100 7.011037 45 H 6.334649 6.774687 8.534178 6.909351 4.843474 46 H 4.538769 5.294614 6.183714 4.506856 3.701289 47 H 8.271935 8.666060 10.353198 8.622285 6.853583 48 H 7.011178 7.585787 8.538302 6.864752 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618424 6.743394 0.000000 19 C 1.380333 2.780297 7.972737 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410196 4.182553 6.835416 4.137863 4.804419 22 C 6.631302 7.218490 1.368563 7.985202 8.492135 23 C 2.357799 2.379832 8.595050 1.383288 1.382094 24 C 7.887272 7.714769 1.466507 9.230671 9.083092 25 C 4.525489 4.136471 7.346407 5.119523 4.767181 26 C 9.089892 9.062527 2.502921 10.450798 10.429979 27 C 8.090203 7.498808 2.474293 9.377741 8.863218 28 C 10.281860 10.051554 3.768555 11.632734 11.428962 29 C 9.405959 8.661337 3.750444 10.674932 10.012743 30 C 10.428288 9.876626 4.258809 11.739307 11.244494 31 C 11.771071 11.091126 5.685527 13.066041 12.446830 32 H 2.762394 3.830061 4.305484 3.980387 4.796191 33 H 4.117751 4.453518 3.629608 5.440120 5.704094 34 H 2.948157 4.200929 4.649691 4.234556 5.202912 35 H 4.558815 3.782806 4.044272 5.574242 4.941244 36 H 3.382792 2.935989 5.318164 4.157747 3.786402 37 H 4.561004 4.568264 4.300983 5.514448 5.516844 38 H 3.949660 2.843540 4.894629 4.995295 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142566 40 H 2.146529 3.859128 8.637473 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352332 4.695379 7.064590 4.016646 5.210422 43 H 7.543620 8.250127 2.210231 8.889185 9.512179 44 H 5.393106 4.649588 8.084463 5.858513 5.161938 45 H 9.206658 9.449138 2.733179 10.574466 10.794653 46 H 7.335929 6.550498 2.659926 8.574941 7.899379 47 H 11.206666 11.074413 4.641036 12.568246 12.452115 48 H 9.748101 8.748548 4.615037 10.958694 10.061771 21 22 23 24 25 21 C 0.000000 22 C 6.793688 0.000000 23 C 4.761514 8.800719 0.000000 24 C 7.894522 2.531961 9.737672 0.000000 25 C 2.087006 7.656726 5.202833 8.120748 0.000000 26 C 8.911786 3.018313 11.033243 1.399057 9.211059 27 C 8.137152 3.764817 9.690907 1.398694 8.027226 28 C 9.994390 4.398012 12.129392 2.417511 10.091084 29 C 9.307883 4.943789 10.916951 2.418221 9.018882 30 C 10.178175 5.202450 12.081179 2.792498 10.007203 31 C 11.433143 6.605730 13.345990 4.219235 11.120087 32 H 4.767447 4.221548 4.828855 5.677499 5.908414 33 H 3.238570 3.780547 6.088446 4.659909 3.879944 34 H 2.642439 4.405281 5.187706 5.935605 4.126641 35 H 6.315751 4.845789 5.702762 4.825104 6.493840 36 H 5.972672 5.788602 4.297495 6.343652 6.424695 37 H 6.863906 4.692889 5.909926 5.329646 7.510058 38 H 3.744497 5.590038 5.041203 5.597936 3.221769 39 H 4.668554 7.182805 3.363090 7.318379 4.214507 40 H 4.589346 8.502375 2.156370 9.958999 5.817366 41 H 5.635711 9.353860 2.136957 9.740492 5.275346 42 H 1.077117 6.821541 4.895518 8.236637 3.143421 43 H 7.509634 1.076279 9.768044 2.938032 8.440510 44 H 3.127857 8.504057 5.728023 8.730837 1.077052 45 H 9.002087 2.719901 11.277084 2.156547 9.519714 46 H 7.559124 4.026797 8.790265 2.139380 7.347026 47 H 10.826429 5.056086 13.115477 3.397032 10.980902 48 H 9.680285 5.882109 11.067743 3.398028 9.178538 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117859 8.060056 7.492224 8.367234 33 H 5.702430 5.011429 6.811509 6.242676 7.048911 34 H 6.925488 6.452576 8.162675 7.764552 8.537503 35 H 6.176659 4.575011 7.102053 5.756477 6.926047 36 H 7.653073 6.268389 8.693764 7.497664 8.629612 37 H 6.516313 5.459995 7.589787 6.700422 7.673637 38 H 6.892677 5.301008 7.758085 6.379165 7.537807 39 H 8.694727 6.924777 9.575930 7.995257 9.268750 40 H 11.122369 10.211565 12.352715 11.536062 12.546739 41 H 11.112848 9.387635 12.037052 10.457422 11.742808 42 H 9.188874 8.633506 10.350443 9.859381 10.660024 43 H 2.908904 4.307666 4.241891 5.305522 5.281800 44 H 9.823972 8.497740 10.602611 9.381598 10.402909 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367030 3.319211 0.000000 34 H 9.907380 2.561731 1.772711 0.000000 35 H 8.161497 3.051414 4.244658 4.686012 0.000000 36 H 9.898728 2.502800 4.719378 4.513337 1.770776 37 H 8.971006 2.478404 4.894431 4.821806 1.768307 38 H 8.710429 4.021774 2.544114 3.481984 3.453650 39 H 10.415104 4.277513 4.487888 4.651842 3.448402 40 H 13.899922 4.516052 6.118431 4.701684 6.457445 41 H 12.880649 5.765112 6.551786 6.204418 5.487491 42 H 11.961022 4.685866 3.630722 2.540686 6.707727 43 H 6.614788 5.155000 4.595944 5.165226 5.903920 44 H 11.428453 6.842704 4.767076 5.174614 7.102709 45 H 4.570366 6.834747 5.860306 6.894709 6.662696 46 H 4.584829 5.545400 4.571905 5.994299 3.685878 47 H 2.667563 8.937713 7.673586 8.976321 8.129351 48 H 2.667334 8.014713 6.761131 8.326281 5.952522 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934691 4.792290 0.000000 39 H 3.059926 4.607877 2.382195 0.000000 40 H 4.979648 6.182962 5.966930 4.938683 0.000000 41 H 4.435893 6.201011 4.706987 2.493517 4.286020 42 H 6.207198 6.988980 4.556906 5.337646 4.232766 43 H 6.830373 5.665984 6.565097 8.234285 9.340536 44 H 7.101961 8.264597 3.738745 4.570555 6.585059 45 H 7.988446 6.768067 7.382642 9.192941 11.158969 46 H 5.410717 4.805197 4.444085 5.922311 9.458651 47 H 9.688899 8.520369 8.766460 10.624755 13.251602 48 H 7.717745 7.077240 6.503459 7.978864 11.875550 41 42 43 44 45 41 H 0.000000 42 H 6.127914 0.000000 43 H 10.392735 7.468042 0.000000 44 H 5.469941 4.156116 9.291503 0.000000 45 H 11.550847 9.159816 2.245321 10.209790 0.000000 46 H 8.376768 8.114807 4.776066 7.790151 4.281943 47 H 13.082094 11.137633 4.689750 11.500044 2.448497 48 H 10.400452 10.316957 6.323670 9.433045 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900278 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5083269353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4685097761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2197. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3451 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3188 512. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 4 cycles NFock= 4 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 0.000000629 -0.000003271 -0.000002019 2 9 0.000000417 -0.000003371 -0.000000803 3 9 0.000000144 -0.000000034 -0.000000527 4 8 -0.000000228 0.000001354 0.000000618 5 7 -0.000000528 -0.000001770 0.000002991 6 7 0.000000303 0.000000143 -0.000001359 7 7 -0.000000848 -0.000000126 0.000003870 8 7 -0.000000957 -0.000002262 0.000005041 9 7 -0.000000432 0.000004880 0.000000400 10 6 0.000000055 -0.000000315 0.000000029 11 6 0.000000468 -0.000000620 -0.000001862 12 6 -0.000000159 -0.000001879 0.000001351 13 6 0.000000082 -0.000000217 -0.000000137 14 6 0.000000632 0.000001032 -0.000003108 15 6 0.000000482 -0.000001038 -0.000001753 16 6 0.000000220 -0.000001769 -0.000000522 17 6 -0.000000158 0.000001384 0.000000101 18 6 0.000000340 -0.000000644 -0.000001432 19 6 0.000000239 -0.000001750 -0.000000722 20 6 -0.000000099 0.000001474 0.000000027 21 6 -0.000000712 -0.000002824 0.000003689 22 6 0.000000544 -0.000002462 -0.000001655 23 6 0.000000086 -0.000000098 -0.000000422 24 6 0.000000186 0.000000529 -0.000000984 25 6 -0.000001123 -0.000000577 0.000005268 26 6 0.000000185 -0.000000165 -0.000001040 27 6 -0.000000052 0.000002344 -0.000000515 28 6 0.000000078 0.000000945 -0.000000607 29 6 -0.000000248 0.000003483 -0.000000254 30 6 -0.000000162 0.000002787 -0.000000244 31 6 -0.000000145 0.000004001 0.000000031 32 1 0.000000637 -0.000001832 -0.000002375 33 1 -0.000000256 -0.000001632 0.000001647 34 1 0.000000032 -0.000003177 0.000000786 35 1 0.000000421 0.000002199 -0.000002584 36 1 0.000000615 0.000001325 -0.000003201 37 1 0.000000937 0.000000721 -0.000004435 38 1 -0.000000525 0.000001448 0.000001907 39 1 -0.000000264 0.000002598 0.000000463 40 1 0.000000426 -0.000002971 -0.000001020 41 1 -0.000000227 0.000002738 0.000000236 42 1 -0.000000404 -0.000004251 0.000003093 43 1 0.000000607 -0.000003400 -0.000001679 44 1 -0.000001402 0.000000400 0.000006233 45 1 0.000000407 -0.000001568 -0.000001354 46 1 -0.000000063 0.000002891 -0.000000537 47 1 0.000000150 0.000000422 -0.000000716 48 1 -0.000000333 0.000004921 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000019 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= -1.84D-10 DEPred=-3.95D-11 R= 4.66D+00 Trust test= 4.66D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00094 0.00228 0.00340 0.00372 0.00616 Eigenvalues --- 0.00831 0.01006 0.01329 0.01394 0.01605 Eigenvalues --- 0.01756 0.01862 0.01933 0.02113 0.02121 Eigenvalues --- 0.02180 0.02188 0.02201 0.02226 0.02232 Eigenvalues --- 0.02233 0.02245 0.02256 0.02267 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02493 Eigenvalues --- 0.02527 0.02553 0.03265 0.03584 0.04040 Eigenvalues --- 0.04954 0.05171 0.05313 0.05482 0.05624 Eigenvalues --- 0.05675 0.05749 0.05998 0.06363 0.06574 Eigenvalues --- 0.07718 0.08253 0.08599 0.09368 0.12650 Eigenvalues --- 0.14926 0.15467 0.15566 0.15977 0.15992 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16017 0.16042 0.16072 0.16530 0.17254 Eigenvalues --- 0.18012 0.19681 0.20234 0.21992 0.22178 Eigenvalues --- 0.22799 0.22852 0.23162 0.23996 0.24058 Eigenvalues --- 0.24310 0.24575 0.24737 0.24983 0.25062 Eigenvalues --- 0.25205 0.25866 0.26176 0.26761 0.27604 Eigenvalues --- 0.28603 0.29457 0.29639 0.30373 0.31819 Eigenvalues --- 0.32954 0.33547 0.34517 0.34961 0.34987 Eigenvalues --- 0.35004 0.35115 0.35237 0.35529 0.35898 Eigenvalues --- 0.35934 0.35941 0.35970 0.36013 0.36058 Eigenvalues --- 0.36147 0.36312 0.36460 0.36562 0.36711 Eigenvalues --- 0.37667 0.41450 0.42231 0.42949 0.43233 Eigenvalues --- 0.43716 0.44971 0.45648 0.46329 0.46977 Eigenvalues --- 0.47109 0.47416 0.48036 0.48189 0.48397 Eigenvalues --- 0.48569 0.49521 0.49909 0.51081 0.52504 Eigenvalues --- 0.53446 0.53738 0.56004 0.57455 0.61739 Eigenvalues --- 0.65518 0.66867 1.28475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.58120114D-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: 0.79393 0.20607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000912 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 -0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 -0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 -0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 0.00000 0.00000 -0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 -0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 -0.00000 0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 -0.00000 0.00000 0.00000 2.61404 R35 2.03879 -0.00000 -0.00000 0.00000 -0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 R39 2.03387 0.00000 -0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 0.00000 2.64383 R41 2.64315 -0.00000 -0.00000 0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 -0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 0.00000 0.00000 -0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 -0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 -0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 -0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 -0.00000 0.00000 -0.00000 2.09301 A4 1.91276 -0.00000 -0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 -0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 -0.00000 0.00000 -0.00000 1.87199 A10 1.89704 0.00000 -0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 -0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 0.00000 1.91202 A14 1.93096 -0.00000 -0.00000 0.00000 -0.00000 1.93096 A15 1.93885 0.00000 -0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 -0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 -0.00000 0.00000 1.92353 A19 1.91300 -0.00000 -0.00000 0.00000 0.00000 1.91300 A20 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 -0.00000 0.00000 0.00000 1.92847 A22 1.90174 0.00000 -0.00000 0.00000 -0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 0.00000 1.88104 A24 1.89094 0.00000 -0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 -0.00000 0.00000 1.90688 A27 2.13836 0.00000 -0.00000 0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 -0.00000 0.00000 2.11103 A29 2.03379 -0.00000 -0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 0.00000 1.92174 A33 1.90166 0.00000 -0.00000 0.00000 -0.00000 1.90166 A34 1.89806 0.00000 -0.00000 0.00000 0.00000 1.89806 A35 1.89498 -0.00000 -0.00000 0.00000 0.00000 1.89498 A36 1.98683 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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=-1.940287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565452 2.600271 2 9 0 -3.557372 -0.953318 1.730690 3 9 0 -6.923470 -0.956980 -1.511531 4 8 0 -0.782680 0.321572 -1.211033 5 7 0 -2.189119 1.986010 0.814476 6 7 0 1.564807 -1.041870 0.234378 7 7 0 -1.981131 2.728946 -0.293580 8 7 0 -3.804591 3.455133 0.809642 9 7 0 8.665370 0.763619 -1.745530 10 6 0 -1.503739 -0.182146 -0.113743 11 6 0 -0.863227 -1.543667 0.272796 12 6 0 -1.379964 0.813899 1.058788 13 6 0 -2.968528 -0.394371 -0.486966 14 6 0 -0.774297 -2.471382 -0.935578 15 6 0 0.493061 -1.361749 0.887425 16 6 0 -3.929557 -0.772196 0.443529 17 6 0 -3.407223 -0.214691 -1.795966 18 6 0 2.657878 -0.933076 1.062677 19 6 0 -5.260599 -0.967919 0.134758 20 6 0 -4.734065 -0.400655 -2.159110 21 6 0 -3.284873 2.422196 1.448352 22 6 0 2.398484 -1.180466 2.383463 23 6 0 -5.637343 -0.774457 -1.182103 24 6 0 3.955107 -0.572921 0.481191 25 6 0 -2.974960 3.596997 -0.248524 26 6 0 5.120973 -0.531357 1.253453 27 6 0 4.035311 -0.262230 -0.880199 28 6 0 6.332758 -0.187273 0.687125 29 6 0 5.242426 0.082485 -1.458152 30 6 0 6.399865 0.122173 -0.675550 31 6 0 7.649656 0.476218 -1.265682 32 1 0 -1.516935 -1.985106 1.025702 33 1 0 -0.337442 1.115224 1.143693 34 1 0 -1.704096 0.377405 1.998318 35 1 0 -0.100700 -2.048332 -1.676410 36 1 0 -1.755736 -2.607416 -1.386707 37 1 0 -0.394020 -3.445180 -0.632529 38 1 0 -1.025547 1.257987 -1.301434 39 1 0 -2.679313 0.072190 -2.539901 40 1 0 -5.971862 -1.256611 0.892880 41 1 0 -5.067174 -0.260392 -3.176402 42 1 0 -3.652516 1.968798 2.353587 43 1 0 3.073157 -1.159011 3.221755 44 1 0 -3.096791 4.356201 -1.002717 45 1 0 5.086765 -0.774291 2.305881 46 1 0 3.134929 -0.294542 -1.475020 47 1 0 7.228194 -0.158844 1.290675 48 1 0 5.295604 0.321668 -2.510359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432939 0.000000 3 F 8.723521 4.673610 0.000000 4 O 4.519308 4.240047 6.279674 0.000000 5 N 4.941417 3.369157 6.040329 2.975083 0.000000 6 N 2.557700 5.336994 8.666386 3.075530 4.857627 7 N 5.852704 4.487903 6.284597 2.841382 1.350186 8 N 7.008682 4.510420 5.880646 4.799404 2.183596 9 N 9.328720 12.822924 15.685252 9.473475 11.219082 10 C 3.786989 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119677 6.344649 2.384818 3.809203 12 C 3.543688 2.883681 6.361840 2.398171 1.445084 13 C 4.970020 2.361600 4.124055 2.411386 2.822667 14 C 3.954063 4.142344 6.359046 2.806518 4.993272 15 C 1.743381 4.157394 7.805368 2.977350 4.290327 16 C 5.209873 1.352076 3.580492 3.719777 3.282443 17 C 6.196914 3.606303 3.604982 2.741888 3.625089 18 C 2.533555 6.251078 9.921156 4.310607 5.663572 19 C 6.520469 2.334137 2.339984 4.850331 4.315287 20 C 7.351253 4.101291 2.349969 4.127215 4.584227 21 C 5.785947 3.398245 5.780928 4.212591 1.338929 22 C 1.710414 5.995826 10.105432 5.029546 5.790890 23 C 7.461948 3.583662 1.340134 4.976934 4.847345 24 C 3.971548 7.625175 11.066250 5.109830 6.664137 25 C 6.972301 4.996185 6.158297 4.057206 2.083937 26 C 4.692822 8.701694 12.365068 6.454014 7.743855 27 C 4.962944 8.058733 10.998915 4.864495 6.831548 28 C 6.063827 9.974494 13.459351 7.381828 8.795555 29 C 6.277199 9.416902 12.210338 6.034909 8.001007 30 C 6.748621 10.300158 13.393084 7.205238 8.914299 31 C 8.171461 11.688426 14.645495 8.433931 10.168974 32 H 2.788693 2.392692 6.060133 3.295888 4.033139 33 H 3.237555 3.871870 7.397297 2.524452 2.072525 34 H 3.184434 2.297190 6.429735 3.339470 2.055320 35 H 4.386374 4.975537 6.911471 2.509605 5.180920 36 H 4.820890 3.962334 5.426324 3.091387 5.112005 37 H 3.909514 4.669151 7.042550 3.830685 5.900342 38 H 5.131659 4.527006 6.303627 0.971611 2.522101 39 H 6.390372 4.478907 4.486603 2.329227 3.892922 40 H 6.938436 2.573650 2.603177 5.817623 4.982960 41 H 8.298648 5.180656 2.588989 4.749552 5.408940 42 H 5.647992 2.989283 5.847944 4.863726 2.123838 43 H 2.442647 6.799228 11.062430 6.058813 6.586175 44 H 7.925623 5.989545 6.567516 4.655828 3.121516 45 H 4.421965 8.665103 12.603641 6.929646 7.923512 46 H 4.891789 7.449662 10.080256 3.974537 6.228018 47 H 6.760979 10.823735 14.448494 8.406155 9.670210 48 H 7.097713 9.898852 12.326328 6.215608 8.357371 6 7 8 9 10 6 N 0.000000 7 N 5.203025 0.000000 8 N 7.027403 2.251544 0.000000 9 N 7.589323 10.923308 13.010498 0.000000 10 C 3.205665 2.955453 4.401859 10.342532 0.000000 11 C 2.479642 4.452607 5.824760 10.009564 1.553514 12 C 3.577038 2.420270 3.594024 10.429547 1.543455 13 C 4.635808 3.281381 4.147153 11.758933 1.526415 14 C 2.980555 5.376990 6.881283 10.011421 2.539311 15 C 1.295157 4.924448 6.455867 8.845127 2.526066 16 C 5.504953 4.074026 4.244993 12.875670 2.557989 17 C 5.433931 3.599430 4.518264 12.112272 2.540509 18 C 1.375761 6.063847 7.815619 6.845054 4.389409 19 C 6.826534 4.960362 4.705190 14.158613 3.846192 20 C 6.768732 4.566535 4.954242 13.456278 3.829658 21 C 6.082177 2.197309 1.320991 12.480387 3.520679 22 C 2.309284 6.452217 7.902141 7.752542 4.739201 23 C 7.344991 5.141127 5.021500 14.396205 4.310326 24 C 2.448339 6.836777 8.749057 5.378773 5.505057 25 C 6.508592 1.320317 1.352083 12.073373 4.057657 26 C 3.734361 7.966353 9.785436 4.820125 6.773329 27 C 2.820197 6.744541 8.839593 4.820644 5.592400 28 C 4.865046 8.864924 10.772557 3.501868 7.877316 29 C 4.201632 7.780730 9.917971 3.501867 6.883909 30 C 5.055765 8.785344 10.837220 2.586275 7.929388 31 C 6.448268 9.938402 12.015851 1.159537 9.249057 32 H 3.318587 4.917140 5.905611 10.904794 2.132879 33 H 3.016365 2.715063 4.196175 9.461599 2.150480 34 H 3.976374 3.295344 3.911194 11.031382 2.194093 35 H 2.727268 5.317013 7.084306 9.206292 2.809465 36 H 4.013085 5.451833 6.765815 10.958653 2.750613 37 H 3.219384 6.383858 7.831103 10.051134 3.485399 38 H 3.789194 2.023025 4.123976 9.713675 1.926982 39 H 5.191369 3.548487 4.891829 11.393459 2.707934 40 H 7.568429 5.763531 5.186957 15.009700 4.704455 41 H 7.498486 5.174018 5.593549 13.844810 4.699369 42 H 6.385580 3.221622 2.148507 13.037850 3.915549 43 H 3.348621 7.281458 8.626241 7.722906 5.746981 44 H 7.238790 2.096552 2.144190 12.320992 4.891287 45 H 4.094742 8.305723 9.959065 5.620099 7.045563 46 H 2.438406 6.058990 8.211984 5.637256 4.835592 47 H 5.828332 9.780638 11.619577 3.483526 8.844184 48 H 4.828216 7.978720 10.181088 3.483620 7.226940 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054485 0.000000 15 C 1.500127 2.875940 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839901 4.483767 17 C 3.538060 3.649301 1.392199 3.572845 4.871196 18 C 3.659906 4.399557 5.860720 4.259018 2.213798 19 C 4.437051 4.368986 2.443172 4.851076 5.816032 20 C 4.712115 4.804165 2.431713 4.633002 6.126004 21 C 4.793159 2.523303 3.431994 5.994433 5.376399 22 C 3.901999 4.473134 6.136948 4.769596 2.429327 23 C 5.049812 5.066532 2.783928 5.156505 6.496901 24 C 4.919565 5.542551 6.993278 5.289485 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147936 6.641520 8.275739 6.581015 4.716046 27 C 5.192991 5.851745 7.016114 5.292990 4.108646 28 C 7.334417 7.786306 9.377383 7.639408 5.959998 29 C 6.551301 7.122218 8.281930 6.557154 5.490355 30 C 7.511784 8.000760 9.384518 7.633004 6.287706 31 C 8.883470 9.330125 10.682236 8.930862 7.696158 32 H 1.090444 2.802549 2.631677 2.152811 2.108976 33 H 2.846860 1.088511 3.443913 4.168688 2.625035 34 H 2.715696 1.085497 2.893279 4.193789 3.014339 35 H 2.153030 4.160551 3.517784 1.086985 2.719779 36 H 2.163812 4.222208 2.679173 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727244 38 H 3.217734 2.427647 2.677465 3.755685 3.736347 39 H 3.717584 3.897307 2.125057 3.559873 4.885356 40 H 5.154130 5.039848 3.415765 5.642129 6.465781 41 H 5.587211 5.717207 3.413990 5.323397 6.974517 42 H 4.944414 2.859159 3.757811 6.230405 5.516157 43 H 4.933502 5.329267 7.130305 5.814520 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334650 6.774672 8.534172 6.909358 4.843474 46 H 4.538770 5.294628 6.183722 4.506848 3.701289 47 H 8.271935 8.666048 10.353194 8.622291 6.853583 48 H 7.011179 7.585796 8.538309 6.864747 6.119089 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618423 6.743394 0.000000 19 C 1.380333 2.780297 7.972736 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410195 4.182553 6.835413 4.137862 4.804418 22 C 6.631300 7.218489 1.368563 7.985200 8.492134 23 C 2.357799 2.379832 8.595050 1.383288 1.382094 24 C 7.887272 7.714770 1.466507 9.230671 9.083093 25 C 4.525488 4.136471 7.346405 5.119522 4.767180 26 C 9.089889 9.062525 2.502921 10.450795 10.429978 27 C 8.090207 7.498813 2.474293 9.377744 8.863223 28 C 10.281857 10.051553 3.768555 11.632732 11.428962 29 C 9.405963 8.661342 3.750444 10.674935 10.012748 30 C 10.428289 9.876629 4.258809 11.739308 11.244497 31 C 11.771071 11.091129 5.685527 13.066043 12.446834 32 H 2.762394 3.830061 4.305484 3.980386 4.796190 33 H 4.117751 4.453518 3.629606 5.440120 5.704094 34 H 2.948157 4.200930 4.649688 4.234556 5.202912 35 H 4.558817 3.782807 4.044273 5.574243 4.941246 36 H 3.382794 2.935989 5.318165 4.157749 3.786403 37 H 4.561005 4.568264 4.300985 5.514449 5.516845 38 H 3.949660 2.843541 4.894629 4.995295 4.152085 39 H 3.343195 1.079627 6.517264 3.859879 2.142566 40 H 2.146529 3.859128 8.637472 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352331 4.695379 7.064587 4.016645 5.210421 43 H 7.543618 8.250127 2.210231 8.889182 9.512178 44 H 5.393106 4.649588 8.084461 5.858512 5.161937 45 H 9.206652 9.449134 2.733179 10.574461 10.794650 46 H 7.335936 6.550507 2.659926 8.574948 7.899387 47 H 11.206662 11.074411 4.641036 12.568242 12.452114 48 H 9.748107 8.748556 4.615037 10.958700 10.061778 21 22 23 24 25 21 C 0.000000 22 C 6.793685 0.000000 23 C 4.761513 8.800718 0.000000 24 C 7.894519 2.531961 9.737672 0.000000 25 C 2.087006 7.656724 5.202832 8.120747 0.000000 26 C 8.911773 3.018313 11.033241 1.399057 9.211046 27 C 8.137161 3.764818 9.690911 1.398694 8.027238 28 C 9.994380 4.398012 12.129391 2.417511 10.091073 29 C 9.307891 4.943789 10.916956 2.418221 9.018892 30 C 10.178174 5.202450 12.081181 2.792499 10.007203 31 C 11.433142 6.605730 13.345993 4.219236 11.120087 32 H 4.767446 4.221548 4.828855 5.677499 5.908414 33 H 3.238570 3.780545 6.088446 4.659906 3.879944 34 H 2.642439 4.405277 5.187706 5.935602 4.126641 35 H 6.315751 4.845790 5.702764 4.825106 6.493841 36 H 5.972672 5.788602 4.297496 6.343653 6.424695 37 H 6.863906 4.692890 5.909927 5.329648 7.510058 38 H 3.744497 5.590037 5.041203 5.597936 3.221769 39 H 4.668554 7.182805 3.363090 7.318380 4.214507 40 H 4.589345 8.502373 2.156370 9.958998 5.817365 41 H 5.635710 9.353860 2.136957 9.740494 5.275346 42 H 1.077117 6.821537 4.895517 8.236634 3.143421 43 H 7.509630 1.076279 9.768043 2.938032 8.440508 44 H 3.127857 8.504055 5.728022 8.730836 1.077052 45 H 9.002067 2.719899 11.277080 2.156547 9.519693 46 H 7.559142 4.026798 8.790272 2.139380 7.347048 47 H 10.826412 5.056085 13.115474 3.397032 10.980885 48 H 9.680299 5.882109 11.067750 3.398028 9.178557 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799050 6.117858 8.060057 7.492224 8.367234 33 H 5.702418 5.011436 6.811500 6.242681 7.048909 34 H 6.925478 6.452580 8.162666 7.764555 8.537500 35 H 6.176664 4.575008 7.102057 5.756475 6.926049 36 H 7.653077 6.268387 8.693768 7.497662 8.629614 37 H 6.516321 5.459990 7.589795 6.700418 7.673639 38 H 6.892670 5.301017 7.758080 6.379173 7.537808 39 H 8.694726 6.924783 9.575930 7.995263 9.268753 40 H 11.122365 10.211568 12.352713 11.536065 12.546739 41 H 11.112847 9.387640 12.037053 10.457428 11.742811 42 H 9.188862 8.633513 10.350432 9.859387 10.660022 43 H 2.908903 4.307666 4.241889 5.305522 5.281800 44 H 9.823959 8.497752 10.602600 9.381610 10.402909 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367028 3.319212 0.000000 34 H 9.907378 2.561731 1.772711 0.000000 35 H 8.161499 3.051414 4.244657 4.686011 0.000000 36 H 9.898730 2.502801 4.719378 4.513337 1.770776 37 H 8.971008 2.478404 4.894431 4.821806 1.768307 38 H 8.710430 4.021774 2.544114 3.481984 3.453649 39 H 10.415108 4.277513 4.487888 4.651842 3.448402 40 H 13.899923 4.516052 6.118431 4.701684 6.457447 41 H 12.880653 5.765111 6.551786 6.204418 5.487493 42 H 11.961020 4.685866 3.630723 2.540687 6.707727 43 H 6.614787 5.155000 4.595941 5.165222 5.903920 44 H 11.428454 6.842704 4.767076 5.174614 7.102709 45 H 4.570366 6.834749 5.860288 6.894693 6.662703 46 H 4.584829 5.545399 4.571921 5.994310 3.685869 47 H 2.667563 8.937714 7.673572 8.976309 8.129357 48 H 2.667334 8.014712 6.761142 8.326288 5.952517 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934690 4.792290 0.000000 39 H 3.059925 4.607877 2.382196 0.000000 40 H 4.979650 6.182963 5.966930 4.938683 0.000000 41 H 4.435893 6.201011 4.706987 2.493517 4.286020 42 H 6.207198 6.988980 4.556906 5.337646 4.232764 43 H 6.830374 5.665985 6.565096 8.234285 9.340533 44 H 7.101960 8.264597 3.738745 4.570555 6.585058 45 H 7.988453 6.768081 7.382631 9.192938 11.158963 46 H 5.410711 4.805184 4.444102 5.922320 9.458657 47 H 9.688905 8.520380 8.766452 10.624753 13.251597 48 H 7.717741 7.077232 6.503472 7.978873 11.875555 41 42 43 44 45 41 H 0.000000 42 H 6.127913 0.000000 43 H 10.392734 7.468038 0.000000 44 H 5.469941 4.156116 9.291501 0.000000 45 H 11.550844 9.159796 2.245318 10.209768 0.000000 46 H 8.376776 8.114823 4.776067 7.790175 4.281943 47 H 13.082093 11.137617 4.689748 11.500026 2.448497 48 H 10.400460 10.316970 6.323671 9.433066 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900280 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5083854200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4685682590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1457 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3636 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 2 cycles NFock= 2 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 0.000000617 -0.000003277 -0.000001997 2 9 0.000000411 -0.000003377 -0.000000818 3 9 0.000000136 -0.000000038 -0.000000535 4 8 -0.000000238 0.000001378 0.000000637 5 7 -0.000000528 -0.000001781 0.000002998 6 7 0.000000307 0.000000143 -0.000001310 7 7 -0.000000873 -0.000000145 0.000003853 8 7 -0.000000964 -0.000002260 0.000005081 9 7 -0.000000492 0.000004878 0.000000427 10 6 0.000000039 -0.000000299 0.000000021 11 6 0.000000467 -0.000000667 -0.000001853 12 6 -0.000000131 -0.000001897 0.000001332 13 6 0.000000084 -0.000000218 -0.000000131 14 6 0.000000617 0.000001031 -0.000003098 15 6 0.000000493 -0.000001007 -0.000001782 16 6 0.000000215 -0.000001766 -0.000000537 17 6 -0.000000143 0.000001386 0.000000110 18 6 0.000000346 -0.000000636 -0.000001487 19 6 0.000000250 -0.000001741 -0.000000716 20 6 -0.000000108 0.000001470 0.000000025 21 6 -0.000000716 -0.000002804 0.000003678 22 6 0.000000563 -0.000002454 -0.000001656 23 6 0.000000100 -0.000000098 -0.000000408 24 6 0.000000208 0.000000525 -0.000000970 25 6 -0.000001101 -0.000000576 0.000005252 26 6 0.000000106 -0.000000198 -0.000001062 27 6 -0.000000074 0.000002351 -0.000000447 28 6 0.000000071 0.000000876 -0.000000451 29 6 -0.000000389 0.000003513 -0.000000337 30 6 -0.000000254 0.000002761 -0.000000222 31 6 0.000000120 0.000004067 -0.000000090 32 1 0.000000646 -0.000001828 -0.000002388 33 1 -0.000000258 -0.000001626 0.000001654 34 1 0.000000025 -0.000003176 0.000000800 35 1 0.000000424 0.000002199 -0.000002591 36 1 0.000000623 0.000001324 -0.000003199 37 1 0.000000934 0.000000725 -0.000004438 38 1 -0.000000531 0.000001436 0.000001902 39 1 -0.000000267 0.000002594 0.000000466 40 1 0.000000426 -0.000002967 -0.000001019 41 1 -0.000000225 0.000002733 0.000000233 42 1 -0.000000392 -0.000004243 0.000003084 43 1 0.000000603 -0.000003408 -0.000001675 44 1 -0.000001407 0.000000411 0.000006226 45 1 0.000000431 -0.000001599 -0.000001375 46 1 -0.000000045 0.000002927 -0.000000533 47 1 0.000000190 0.000000395 -0.000000723 48 1 -0.000000315 0.000004961 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000048 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= 1.82D-11 DEPred=-1.94D-12 R=-9.37D+00 Trust test=-9.37D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00105 0.00254 0.00344 0.00358 0.00627 Eigenvalues --- 0.00825 0.01006 0.01317 0.01417 0.01605 Eigenvalues --- 0.01749 0.01863 0.01932 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02203 0.02226 0.02231 Eigenvalues --- 0.02233 0.02244 0.02256 0.02270 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02489 Eigenvalues --- 0.02527 0.02556 0.03265 0.03598 0.04016 Eigenvalues --- 0.04957 0.05163 0.05310 0.05489 0.05622 Eigenvalues --- 0.05676 0.05746 0.05999 0.06363 0.06572 Eigenvalues --- 0.07716 0.08227 0.08602 0.09315 0.12592 Eigenvalues --- 0.14866 0.15377 0.15564 0.15970 0.15988 Eigenvalues --- 0.15993 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16018 0.16041 0.16070 0.16511 0.17239 Eigenvalues --- 0.17965 0.19625 0.20126 0.21905 0.22135 Eigenvalues --- 0.22696 0.22844 0.23107 0.23953 0.24024 Eigenvalues --- 0.24317 0.24558 0.24734 0.24976 0.25067 Eigenvalues --- 0.25208 0.25875 0.26186 0.26775 0.27514 Eigenvalues --- 0.28555 0.29421 0.29631 0.30217 0.31734 Eigenvalues --- 0.32977 0.33507 0.34492 0.34941 0.34987 Eigenvalues --- 0.35006 0.35057 0.35218 0.35424 0.35842 Eigenvalues --- 0.35932 0.35943 0.35968 0.36015 0.36058 Eigenvalues --- 0.36145 0.36310 0.36461 0.36543 0.36706 Eigenvalues --- 0.37556 0.41328 0.42229 0.42953 0.43196 Eigenvalues --- 0.43675 0.44951 0.45526 0.46352 0.46936 Eigenvalues --- 0.47154 0.47408 0.48057 0.48187 0.48406 Eigenvalues --- 0.48550 0.49477 0.49879 0.51063 0.52460 Eigenvalues --- 0.53444 0.53744 0.55976 0.57447 0.61564 Eigenvalues --- 0.65520 0.66902 1.28438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.51221827D-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: 0.18040 0.81960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000717 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 -0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 0.00000 2.65754 R6 1.83608 0.00000 -0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 -0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 -0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 -0.00000 0.00000 -0.00000 2.06064 R22 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 -0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 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=-7.341924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565448 2.600274 2 9 0 -3.557373 -0.953318 1.730690 3 9 0 -6.923468 -0.956983 -1.511533 4 8 0 -0.782679 0.321572 -1.211032 5 7 0 -2.189121 1.986011 0.814475 6 7 0 1.564807 -1.041869 0.234381 7 7 0 -1.981131 2.728946 -0.293582 8 7 0 -3.804594 3.455132 0.809636 9 7 0 8.665368 0.763617 -1.745534 10 6 0 -1.503738 -0.182146 -0.113742 11 6 0 -0.863227 -1.543666 0.272800 12 6 0 -1.379965 0.813900 1.058789 13 6 0 -2.968528 -0.394372 -0.486965 14 6 0 -0.774296 -2.471383 -0.935574 15 6 0 0.493062 -1.361747 0.887428 16 6 0 -3.929557 -0.772197 0.443529 17 6 0 -3.407221 -0.214693 -1.795966 18 6 0 2.657878 -0.933075 1.062679 19 6 0 -5.260599 -0.967920 0.134757 20 6 0 -4.734063 -0.400657 -2.159111 21 6 0 -3.284876 2.422196 1.448348 22 6 0 2.398486 -1.180463 2.383465 23 6 0 -5.637342 -0.774459 -1.182104 24 6 0 3.955107 -0.572921 0.481191 25 6 0 -2.974961 3.596996 -0.248528 26 6 0 5.120976 -0.531370 1.253449 27 6 0 4.035308 -0.262217 -0.880196 28 6 0 6.332761 -0.187287 0.687120 29 6 0 5.242422 0.082498 -1.458149 30 6 0 6.399865 0.122172 -0.675552 31 6 0 7.649655 0.476217 -1.265685 32 1 0 -1.516934 -1.985104 1.025706 33 1 0 -0.337444 1.115226 1.143695 34 1 0 -1.704098 0.377408 1.998319 35 1 0 -0.100699 -2.048333 -1.676406 36 1 0 -1.755736 -2.607418 -1.386702 37 1 0 -0.394019 -3.445180 -0.632523 38 1 0 -1.025546 1.257987 -1.301433 39 1 0 -2.679311 0.072189 -2.539901 40 1 0 -5.971863 -1.256612 0.892879 41 1 0 -5.067171 -0.260396 -3.176403 42 1 0 -3.652521 1.968798 2.353582 43 1 0 3.073158 -1.159007 3.221757 44 1 0 -3.096791 4.356200 -1.002721 45 1 0 5.086771 -0.774315 2.305876 46 1 0 3.134924 -0.294520 -1.475014 47 1 0 7.228200 -0.158868 1.290668 48 1 0 5.295598 0.321690 -2.510355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432941 0.000000 3 F 8.723522 4.673610 0.000000 4 O 4.519307 4.240047 6.279674 0.000000 5 N 4.941418 3.369157 6.040329 2.975082 0.000000 6 N 2.557700 5.336995 8.666386 3.075529 4.857628 7 N 5.852705 4.487904 6.284599 2.841382 1.350186 8 N 7.008684 4.510420 5.880644 4.799403 2.183596 9 N 9.328720 12.822925 15.685250 9.473473 11.219084 10 C 3.786989 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119676 6.344649 2.384818 3.809203 12 C 3.543689 2.883681 6.361840 2.398171 1.445084 13 C 4.970021 2.361601 4.124055 2.411386 2.822666 14 C 3.954063 4.142343 6.359045 2.806518 4.993272 15 C 1.743381 4.157394 7.805368 2.977350 4.290328 16 C 5.209875 1.352076 3.580492 3.719777 3.282443 17 C 6.196914 3.606303 3.604981 2.741888 3.625089 18 C 2.533555 6.251080 9.921156 4.310607 5.663574 19 C 6.520471 2.334137 2.339984 4.850330 4.315287 20 C 7.351254 4.101291 2.349969 4.127215 4.584227 21 C 5.785949 3.398244 5.780926 4.212590 1.338929 22 C 1.710414 5.995829 10.105433 5.029545 5.790892 23 C 7.461949 3.583662 1.340134 4.976934 4.847345 24 C 3.971548 7.625176 11.066249 5.109829 6.664139 25 C 6.972301 4.996185 6.158297 4.057206 2.083937 26 C 4.692823 8.701698 12.365069 6.454016 7.743864 27 C 4.962944 8.058731 10.998912 4.864490 6.831541 28 C 6.063827 9.974497 13.459351 7.381830 8.795563 29 C 6.277199 9.416900 12.210334 6.034904 8.001001 30 C 6.748621 10.300159 13.393082 7.205237 8.914301 31 C 8.171461 11.688427 14.645492 8.433929 10.168976 32 H 2.788693 2.392692 6.060134 3.295888 4.033139 33 H 3.237555 3.871870 7.397297 2.524452 2.072525 34 H 3.184436 2.297190 6.429734 3.339470 2.055320 35 H 4.386374 4.975536 6.911469 2.509606 5.180920 36 H 4.820890 3.962332 5.426323 3.091388 5.112005 37 H 3.909513 4.669150 7.042549 3.830686 5.900342 38 H 5.131658 4.527006 6.303627 0.971611 2.522101 39 H 6.390372 4.478907 4.486603 2.329227 3.892922 40 H 6.938438 2.573651 2.603177 5.817623 4.982960 41 H 8.298649 5.180656 2.588989 4.749552 5.408940 42 H 5.647994 2.989282 5.847940 4.863725 2.123838 43 H 2.442647 6.799230 11.062432 6.058813 6.586177 44 H 7.925623 5.989545 6.567516 4.655828 3.121516 45 H 4.421965 8.665109 12.603644 6.929650 7.923527 46 H 4.891788 7.449657 10.080250 3.974527 6.228004 47 H 6.760979 10.823740 14.448496 8.406158 9.670222 48 H 7.097713 9.898849 12.326323 6.215601 8.357361 6 7 8 9 10 6 N 0.000000 7 N 5.203025 0.000000 8 N 7.027404 2.251544 0.000000 9 N 7.589322 10.923307 13.010500 0.000000 10 C 3.205665 2.955453 4.401858 10.342531 0.000000 11 C 2.479642 4.452608 5.824759 10.009563 1.553514 12 C 3.577040 2.420270 3.594024 10.429548 1.543455 13 C 4.635808 3.281381 4.147151 11.758932 1.526415 14 C 2.980555 5.376990 6.881282 10.011420 2.539311 15 C 1.295157 4.924448 6.455867 8.845126 2.526066 16 C 5.504953 4.074027 4.244992 12.875670 2.557989 17 C 5.433930 3.599431 4.518261 12.112269 2.540509 18 C 1.375761 6.063848 7.815621 6.845054 4.389409 19 C 6.826534 4.960363 4.705189 14.158612 3.846192 20 C 6.768731 4.566536 4.954240 13.456275 3.829658 21 C 6.082178 2.197309 1.320991 12.480389 3.520678 22 C 2.309284 6.452217 7.902144 7.752542 4.739202 23 C 7.344990 5.141128 5.021498 14.396203 4.310326 24 C 2.448339 6.836778 8.749060 5.378773 5.505057 25 C 6.508592 1.320317 1.352083 12.073373 4.057657 26 C 3.734361 7.966361 9.785447 4.820125 6.773331 27 C 2.820197 6.744532 8.839586 4.820644 5.592396 28 C 4.865046 8.864931 10.772567 3.501868 7.877318 29 C 4.201632 7.780722 9.917964 3.501867 6.883905 30 C 5.055764 8.785344 10.837222 2.586275 7.929388 31 C 6.448268 9.938402 12.015853 1.159537 9.249056 32 H 3.318587 4.917140 5.905611 10.904794 2.132879 33 H 3.016367 2.715063 4.196175 9.461601 2.150480 34 H 3.976376 3.295344 3.911194 11.031384 2.194093 35 H 2.727267 5.317013 7.084305 9.206291 2.809465 36 H 4.013085 5.451834 6.765813 10.958652 2.750613 37 H 3.219383 6.383858 7.831102 10.051133 3.485399 38 H 3.789194 2.023025 4.123975 9.713674 1.926982 39 H 5.191368 3.548487 4.891826 11.393456 2.707934 40 H 7.568429 5.763532 5.186956 15.009700 4.704455 41 H 7.498485 5.174018 5.593546 13.844805 4.699369 42 H 6.385581 3.221622 2.148507 13.037854 3.915548 43 H 3.348621 7.281458 8.626244 7.722906 5.746981 44 H 7.238790 2.096552 2.144189 12.320991 4.891287 45 H 4.094742 8.305737 9.959083 5.620099 7.045568 46 H 2.438407 6.058973 8.211968 5.637256 4.835585 47 H 5.828332 9.780649 11.619592 3.483526 8.844187 48 H 4.828216 7.978706 10.181075 3.483620 7.226934 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054485 0.000000 15 C 1.500127 2.875941 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839899 4.483768 17 C 3.538060 3.649301 1.392199 3.572844 4.871195 18 C 3.659906 4.399558 5.860720 4.259017 2.213798 19 C 4.437051 4.368986 2.443172 4.851074 5.816032 20 C 4.712115 4.804165 2.431713 4.633001 6.126004 21 C 4.793158 2.523303 3.431992 5.994432 5.376400 22 C 3.901999 4.473136 6.136949 4.769595 2.429327 23 C 5.049812 5.066532 2.783928 5.156504 6.496901 24 C 4.919565 5.542553 6.993277 5.289484 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147935 6.641527 8.275741 6.581011 4.716046 27 C 5.192991 5.851741 7.016110 5.292993 4.108646 28 C 7.334417 7.786312 9.377384 7.639404 5.959997 29 C 6.551301 7.122214 8.281926 6.557156 5.490355 30 C 7.511783 8.000761 9.384517 7.633003 6.287706 31 C 8.883469 9.330126 10.682235 8.930861 7.696158 32 H 1.090444 2.802548 2.631677 2.152811 2.108976 33 H 2.846860 1.088511 3.443913 4.168688 2.625035 34 H 2.715696 1.085497 2.893279 4.193789 3.014341 35 H 2.153030 4.160552 3.517783 1.086985 2.719779 36 H 2.163812 4.222208 2.679172 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727243 38 H 3.217734 2.427647 2.677465 3.755686 3.736347 39 H 3.717584 3.897307 2.125057 3.559874 4.885356 40 H 5.154130 5.039848 3.415765 5.642127 6.465782 41 H 5.587211 5.717206 3.413990 5.323397 6.974517 42 H 4.944413 2.859159 3.757809 6.230404 5.516158 43 H 4.933502 5.329269 7.130306 5.814520 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334649 6.774683 8.534176 6.909352 4.843474 46 H 4.538769 5.294617 6.183715 4.506854 3.701289 47 H 8.271935 8.666057 10.353197 8.622286 6.853583 48 H 7.011179 7.585789 8.538303 6.864751 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618424 6.743393 0.000000 19 C 1.380333 2.780297 7.972737 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410194 4.182550 6.835416 4.137861 4.804416 22 C 6.631301 7.218489 1.368563 7.985202 8.492134 23 C 2.357799 2.379832 8.595050 1.383288 1.382094 24 C 7.887272 7.714769 1.466507 9.230671 9.083091 25 C 4.525488 4.136470 7.346406 5.119522 4.767180 26 C 9.089891 9.062526 2.502921 10.450797 10.429979 27 C 8.090204 7.498809 2.474293 9.377741 8.863219 28 C 10.281859 10.051553 3.768555 11.632734 11.428961 29 C 9.405960 8.661338 3.750444 10.674932 10.012744 30 C 10.428288 9.876626 4.258809 11.739307 11.244494 31 C 11.771071 11.091126 5.685527 13.066042 12.446831 32 H 2.762394 3.830061 4.305484 3.980387 4.796191 33 H 4.117751 4.453518 3.629608 5.440120 5.704094 34 H 2.948157 4.200929 4.649691 4.234556 5.202912 35 H 4.558815 3.782806 4.044272 5.574242 4.941244 36 H 3.382792 2.935989 5.318165 4.157747 3.786402 37 H 4.561004 4.568264 4.300984 5.514448 5.516844 38 H 3.949660 2.843540 4.894628 4.995295 4.152085 39 H 3.343195 1.079627 6.517263 3.859879 2.142566 40 H 2.146529 3.859128 8.637473 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352328 4.695376 7.064591 4.016642 5.210418 43 H 7.543620 8.250127 2.210231 8.889184 9.512179 44 H 5.393106 4.649588 8.084462 5.858513 5.161937 45 H 9.206656 9.449137 2.733179 10.574465 10.794652 46 H 7.335930 6.550500 2.659926 8.574942 7.899380 47 H 11.206665 11.074412 4.641036 12.568245 12.452115 48 H 9.748102 8.748549 4.615037 10.958695 10.061772 21 22 23 24 25 21 C 0.000000 22 C 6.793688 0.000000 23 C 4.761511 8.800719 0.000000 24 C 7.894522 2.531961 9.737672 0.000000 25 C 2.087006 7.656725 5.202832 8.120748 0.000000 26 C 8.911784 3.018313 11.033242 1.399057 9.211056 27 C 8.137155 3.764817 9.690908 1.398694 8.027229 28 C 9.994389 4.398012 12.129392 2.417511 10.091082 29 C 9.307885 4.943789 10.916952 2.418221 9.018884 30 C 10.178176 5.202450 12.081179 2.792499 10.007203 31 C 11.433144 6.605730 13.345991 4.219236 11.120087 32 H 4.767446 4.221548 4.828855 5.677499 5.908414 33 H 3.238571 3.780546 6.088446 4.659908 3.879944 34 H 2.642440 4.405280 5.187706 5.935605 4.126641 35 H 6.315750 4.845790 5.702762 4.825105 6.493840 36 H 5.972671 5.788602 4.297495 6.343653 6.424695 37 H 6.863905 4.692889 5.909926 5.329647 7.510058 38 H 3.744496 5.590036 5.041203 5.597935 3.221769 39 H 4.668552 7.182805 3.363090 7.318379 4.214506 40 H 4.589344 8.502375 2.156370 9.958999 5.817366 41 H 5.635708 9.353860 2.136957 9.740492 5.275345 42 H 1.077117 6.821541 4.895513 8.236638 3.143421 43 H 7.509634 1.076279 9.768044 2.938032 8.440509 44 H 3.127857 8.504056 5.728023 8.730836 1.077052 45 H 9.002084 2.719900 11.277083 2.156547 9.519709 46 H 7.559128 4.026798 8.790266 2.139380 7.347030 47 H 10.826427 5.056086 13.115476 3.397032 10.980898 48 H 9.680289 5.882109 11.067744 3.398028 9.178542 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404937 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799049 6.117859 8.060056 7.492224 8.367234 33 H 5.702427 5.011431 6.811508 6.242678 7.048911 34 H 6.925486 6.452577 8.162673 7.764553 8.537502 35 H 6.176660 4.575010 7.102054 5.756477 6.926048 36 H 7.653074 6.268389 8.693765 7.497664 8.629613 37 H 6.516315 5.459994 7.589789 6.700421 7.673638 38 H 6.892675 5.301010 7.758083 6.379166 7.537807 39 H 8.694726 6.924778 9.575930 7.995257 9.268750 40 H 11.122368 10.211566 12.352715 11.536062 12.546739 41 H 11.112847 9.387635 12.037052 10.457423 11.742808 42 H 9.188874 8.633508 10.350443 9.859384 10.660026 43 H 2.908904 4.307666 4.241890 5.305522 5.281800 44 H 9.823968 8.497742 10.602608 9.381600 10.402909 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152009 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367030 3.319211 0.000000 34 H 9.907381 2.561731 1.772711 0.000000 35 H 8.161498 3.051414 4.244658 4.686012 0.000000 36 H 9.898729 2.502800 4.719378 4.513337 1.770776 37 H 8.971006 2.478404 4.894431 4.821806 1.768307 38 H 8.710429 4.021774 2.544114 3.481984 3.453650 39 H 10.415105 4.277513 4.487888 4.651842 3.448402 40 H 13.899923 4.516052 6.118431 4.701684 6.457445 41 H 12.880649 5.765112 6.551786 6.204418 5.487491 42 H 11.961024 4.685864 3.630723 2.540687 6.707726 43 H 6.614788 5.155000 4.595942 5.165225 5.903920 44 H 11.428453 6.842704 4.767076 5.174614 7.102708 45 H 4.570366 6.834748 5.860302 6.894706 6.662698 46 H 4.584829 5.545400 4.571909 5.994302 3.685876 47 H 2.667563 8.937713 7.673583 8.976319 8.129352 48 H 2.667334 8.014713 6.761134 8.326283 5.952521 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934691 4.792290 0.000000 39 H 3.059926 4.607877 2.382195 0.000000 40 H 4.979648 6.182962 5.966930 4.938683 0.000000 41 H 4.435893 6.201011 4.706987 2.493517 4.286020 42 H 6.207195 6.988979 4.556905 5.337644 4.232761 43 H 6.830373 5.665985 6.565096 8.234285 9.340536 44 H 7.101961 8.264597 3.738745 4.570554 6.585059 45 H 7.988447 6.768070 7.382638 9.192940 11.158967 46 H 5.410716 4.805194 4.444088 5.922312 9.458652 47 H 9.688900 8.520371 8.766458 10.624754 13.251601 48 H 7.717744 7.077239 6.503461 7.978865 11.875551 41 42 43 44 45 41 H 0.000000 42 H 6.127910 0.000000 43 H 10.392734 7.468042 0.000000 44 H 5.469940 4.156116 9.291502 0.000000 45 H 11.550846 9.159813 2.245320 10.209784 0.000000 46 H 8.376769 8.114812 4.776066 7.790156 4.281943 47 H 13.082094 11.137632 4.689750 11.500039 2.448497 48 H 10.400453 10.316961 6.323671 9.433050 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900279 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5084041358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4685869731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3636 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3319 2916. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000003250 -0.000002044 2 9 0.000000395 -0.000003369 -0.000000856 3 9 0.000000109 -0.000000041 -0.000000539 4 8 -0.000000224 0.000001405 0.000000632 5 7 -0.000000541 -0.000001767 0.000002993 6 7 0.000000320 0.000000166 -0.000001436 7 7 -0.000000880 -0.000000247 0.000003994 8 7 -0.000000952 -0.000002168 0.000005078 9 7 -0.000000389 0.000004913 0.000000381 10 6 0.000000004 -0.000000289 0.000000009 11 6 0.000000443 -0.000000631 -0.000001850 12 6 -0.000000198 -0.000001785 0.000001344 13 6 0.000000012 -0.000000248 -0.000000137 14 6 0.000000612 0.000000997 -0.000003102 15 6 0.000000426 -0.000001066 -0.000001694 16 6 0.000000251 -0.000001772 -0.000000540 17 6 -0.000000120 0.000001379 0.000000155 18 6 0.000000302 -0.000000653 -0.000001271 19 6 0.000000293 -0.000001739 -0.000000679 20 6 -0.000000090 0.000001477 0.000000012 21 6 -0.000000565 -0.000002949 0.000003630 22 6 0.000000533 -0.000002489 -0.000001656 23 6 0.000000099 -0.000000091 -0.000000423 24 6 0.000000182 0.000000522 -0.000000974 25 6 -0.000001174 -0.000000528 0.000005183 26 6 0.000000319 -0.000000155 -0.000001016 27 6 0.000000004 0.000002388 -0.000000640 28 6 0.000000094 0.000000971 -0.000000753 29 6 -0.000000101 0.000003506 -0.000000186 30 6 -0.000000114 0.000002798 -0.000000269 31 6 -0.000000417 0.000003907 0.000000158 32 1 0.000000652 -0.000001823 -0.000002392 33 1 -0.000000257 -0.000001634 0.000001653 34 1 0.000000038 -0.000003189 0.000000789 35 1 0.000000441 0.000002214 -0.000002609 36 1 0.000000620 0.000001329 -0.000003197 37 1 0.000000938 0.000000722 -0.000004436 38 1 -0.000000513 0.000001411 0.000001901 39 1 -0.000000277 0.000002587 0.000000468 40 1 0.000000417 -0.000002968 -0.000001018 41 1 -0.000000232 0.000002734 0.000000230 42 1 -0.000000403 -0.000004233 0.000003087 43 1 0.000000589 -0.000003403 -0.000001703 44 1 -0.000001407 0.000000418 0.000006224 45 1 0.000000398 -0.000001579 -0.000001350 46 1 -0.000000083 0.000002892 -0.000000541 47 1 0.000000108 0.000000414 -0.000000723 48 1 -0.000000354 0.000004915 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000018 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= -6.37D-12 DEPred=-7.34D-12 R= 8.67D-01 Trust test= 8.67D-01 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00103 0.00249 0.00339 0.00365 0.00612 Eigenvalues --- 0.00825 0.01005 0.01326 0.01396 0.01605 Eigenvalues --- 0.01747 0.01863 0.01938 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02202 0.02225 0.02232 Eigenvalues --- 0.02234 0.02244 0.02256 0.02267 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02527 0.02555 0.03271 0.03586 0.04044 Eigenvalues --- 0.04952 0.05162 0.05334 0.05480 0.05621 Eigenvalues --- 0.05676 0.05749 0.05997 0.06363 0.06576 Eigenvalues --- 0.07705 0.08246 0.08598 0.09361 0.12607 Eigenvalues --- 0.14849 0.15428 0.15561 0.15975 0.15992 Eigenvalues --- 0.15996 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16017 0.16042 0.16074 0.16505 0.17268 Eigenvalues --- 0.18013 0.19660 0.20302 0.21990 0.22170 Eigenvalues --- 0.22774 0.22862 0.23144 0.23956 0.24022 Eigenvalues --- 0.24310 0.24585 0.24740 0.24986 0.25061 Eigenvalues --- 0.25212 0.25876 0.26180 0.26781 0.27620 Eigenvalues --- 0.28598 0.29446 0.29656 0.30417 0.31814 Eigenvalues --- 0.32982 0.33534 0.34522 0.34961 0.34987 Eigenvalues --- 0.35009 0.35119 0.35232 0.35504 0.35867 Eigenvalues --- 0.35931 0.35938 0.35972 0.36018 0.36056 Eigenvalues --- 0.36146 0.36318 0.36455 0.36547 0.36696 Eigenvalues --- 0.37727 0.41416 0.42261 0.42952 0.43257 Eigenvalues --- 0.43728 0.44972 0.45622 0.46313 0.46921 Eigenvalues --- 0.47118 0.47410 0.48001 0.48178 0.48401 Eigenvalues --- 0.48576 0.49482 0.49940 0.51081 0.52497 Eigenvalues --- 0.53467 0.53750 0.56008 0.57452 0.61708 Eigenvalues --- 0.65525 0.67024 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.89513965D-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= 1.02536379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001150 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 -0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 0.00000 0.00000 -0.00000 -0.00000 2.07530 A40 2.04811 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2.10754 A59 2.25141 -0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 0.00000 0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10855 A70 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10893 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A82 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A83 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A84 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D2 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D3 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D5 -2.88859 0.00000 0.00000 -0.00000 -0.00000 -2.88859 D6 -0.81164 -0.00000 0.00000 -0.00000 -0.00000 -0.81164 D7 1.31091 0.00000 0.00000 -0.00000 -0.00000 1.31091 D8 3.02666 0.00000 0.00000 0.00000 0.00000 3.02666 D9 0.01454 0.00000 0.00000 -0.00000 -0.00000 0.01454 D10 -1.01171 0.00000 0.00000 0.00000 0.00000 -1.01170 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0.00000 -0.00000 -0.00000 0.00364 D86 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D87 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D89 -3.06756 -0.00000 0.00000 0.00000 0.00000 -3.06756 D90 0.07375 -0.00000 0.00000 0.00000 0.00000 0.07375 D91 0.07623 -0.00000 0.00000 0.00000 0.00000 0.07624 D92 -3.06564 0.00000 0.00000 0.00000 0.00000 -3.06564 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00066 D95 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D96 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D102 0.00771 0.00000 0.00000 0.00000 0.00000 0.00771 D103 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D104 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D105 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D112 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.225417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565465 2.600271 2 9 0 -3.557370 -0.953307 1.730694 3 9 0 -6.923474 -0.956977 -1.511521 4 8 0 -0.782680 0.321562 -1.211040 5 7 0 -2.189111 1.986011 0.814467 6 7 0 1.564804 -1.041872 0.234380 7 7 0 -1.981125 2.728941 -0.293594 8 7 0 -3.804575 3.455141 0.809634 9 7 0 8.665361 0.763644 -1.745523 10 6 0 -1.503738 -0.182151 -0.113746 11 6 0 -0.863229 -1.543672 0.272797 12 6 0 -1.379958 0.813898 1.058781 13 6 0 -2.968529 -0.394373 -0.486966 14 6 0 -0.774300 -2.471390 -0.935575 15 6 0 0.493060 -1.361755 0.887426 16 6 0 -3.929557 -0.772191 0.443533 17 6 0 -3.407225 -0.214700 -1.795966 18 6 0 2.657876 -0.933081 1.062678 19 6 0 -5.260600 -0.967911 0.134765 20 6 0 -4.734068 -0.400662 -2.159107 21 6 0 -3.284859 2.422204 1.448347 22 6 0 2.398483 -1.180478 2.383464 23 6 0 -5.637346 -0.774455 -1.182096 24 6 0 3.955104 -0.572921 0.481193 25 6 0 -2.974950 3.596996 -0.248537 26 6 0 5.120974 -0.531376 1.253451 27 6 0 4.035303 -0.262207 -0.880192 28 6 0 6.332757 -0.187286 0.687124 29 6 0 5.242416 0.082515 -1.458143 30 6 0 6.399860 0.122185 -0.675546 31 6 0 7.649649 0.476237 -1.265676 32 1 0 -1.516938 -1.985107 1.025703 33 1 0 -0.337435 1.115221 1.143682 34 1 0 -1.704089 0.377409 1.998313 35 1 0 -0.100701 -2.048344 -1.676407 36 1 0 -1.755739 -2.607423 -1.386704 37 1 0 -0.394026 -3.445189 -0.632523 38 1 0 -1.025546 1.257976 -1.301444 39 1 0 -2.679315 0.072176 -2.539904 40 1 0 -5.971863 -1.256597 0.892890 41 1 0 -5.067178 -0.260404 -3.176399 42 1 0 -3.652500 1.968812 2.353585 43 1 0 3.073156 -1.159025 3.221756 44 1 0 -3.096782 4.356197 -1.002732 45 1 0 5.086769 -0.774329 2.305875 46 1 0 3.134919 -0.294505 -1.475009 47 1 0 7.228196 -0.158870 1.290671 48 1 0 5.295591 0.321716 -2.510346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432939 0.000000 3 F 8.723520 4.673610 0.000000 4 O 4.519314 4.240047 6.279674 0.000000 5 N 4.941424 3.369154 6.040330 2.975083 0.000000 6 N 2.557700 5.336991 8.666386 3.075528 4.857619 7 N 5.852714 4.487899 6.284595 2.841382 1.350186 8 N 7.008689 4.510419 5.880652 4.799406 2.183596 9 N 9.328720 12.822916 15.685250 9.473467 11.219059 10 C 3.786993 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543696 2.883679 6.361841 2.398171 1.445084 13 C 4.970022 2.361600 4.124055 2.411386 2.822667 14 C 3.954060 4.142348 6.359049 2.806516 4.993272 15 C 1.743381 4.157392 7.805367 2.977352 4.290326 16 C 5.209873 1.352076 3.580492 3.719777 3.282442 17 C 6.196915 3.606302 3.604982 2.741888 3.625092 18 C 2.533555 6.251074 9.921156 4.310609 5.663566 19 C 6.520468 2.334137 2.339984 4.850330 4.315286 20 C 7.351254 4.101291 2.349969 4.127215 4.584229 21 C 5.785953 3.398244 5.780934 4.212592 1.338929 22 C 1.710414 5.995824 10.105431 5.029551 5.790891 23 C 7.461948 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625170 11.066249 5.109829 6.664126 25 C 6.972309 4.996181 6.158298 4.057207 2.083937 26 C 4.692823 8.701691 12.365068 6.454017 7.743854 27 C 4.962944 8.058724 10.998912 4.864484 6.831521 28 C 6.063827 9.974490 13.459351 7.381829 8.795548 29 C 6.277198 9.416892 12.210335 6.034897 8.000978 30 C 6.748620 10.300150 13.393082 7.205233 8.914281 31 C 8.171461 11.688418 14.645492 8.433924 10.168953 32 H 2.788692 2.392694 6.060131 3.295888 4.033140 33 H 3.237565 3.871869 7.397298 2.524451 2.072525 34 H 3.184439 2.297189 6.429735 3.339470 2.055320 35 H 4.386371 4.975540 6.911476 2.509605 5.180920 36 H 4.820887 3.962341 5.426328 3.091384 5.112006 37 H 3.909508 4.669155 7.042551 3.830685 5.900342 38 H 5.131667 4.527004 6.303626 0.971611 2.522101 39 H 6.390374 4.478907 4.486603 2.329227 3.892926 40 H 6.938435 2.573651 2.603177 5.817622 4.982958 41 H 8.298648 5.180656 2.588989 4.749552 5.408943 42 H 5.647995 2.989285 5.847953 4.863728 2.123838 43 H 2.442647 6.799225 11.062429 6.058819 6.586178 44 H 7.925631 5.989541 6.567515 4.655829 3.121516 45 H 4.421966 8.665103 12.603643 6.929654 7.923522 46 H 4.891788 7.449650 10.080251 3.974518 6.227981 47 H 6.760979 10.823732 14.448495 8.406159 9.670210 48 H 7.097713 9.898840 12.326324 6.215591 8.357333 6 7 8 9 10 6 N 0.000000 7 N 5.203019 0.000000 8 N 7.027395 2.251544 0.000000 9 N 7.589322 10.923285 13.010469 0.000000 10 C 3.205661 2.955452 4.401861 10.342524 0.000000 11 C 2.479642 4.452607 5.824761 10.009563 1.553514 12 C 3.577030 2.420270 3.594024 10.429529 1.543455 13 C 4.635807 3.281379 4.147156 11.758927 1.526415 14 C 2.980558 5.376989 6.881286 10.011427 2.539311 15 C 1.295157 4.924448 6.455866 8.845126 2.526066 16 C 5.504950 4.074023 4.244995 12.875664 2.557989 17 C 5.433930 3.599430 4.518271 12.112268 2.540509 18 C 1.375761 6.063844 7.815612 6.845053 4.389407 19 C 6.826532 4.960359 4.705193 14.158608 3.846192 20 C 6.768731 4.566535 4.954250 13.456276 3.829658 21 C 6.082169 2.197309 1.320991 12.480360 3.520681 22 C 2.309284 6.452222 7.902141 7.752542 4.739203 23 C 7.344990 5.141125 5.021506 14.396202 4.310326 24 C 2.448339 6.836769 8.749045 5.378773 5.505053 25 C 6.508585 1.320317 1.352083 12.073347 4.057658 26 C 3.734361 7.966355 9.785434 4.820125 6.773329 27 C 2.820197 6.744514 8.839563 4.820644 5.592389 28 C 4.865046 8.864921 10.772548 3.501868 7.877314 29 C 4.201632 7.780700 9.917937 3.501867 6.883898 30 C 5.055764 8.785327 10.837198 2.586275 7.929381 31 C 6.448268 9.938381 12.015824 1.159537 9.249049 32 H 3.318587 4.917139 5.905613 10.904795 2.132878 33 H 3.016355 2.715064 4.196174 9.461578 2.150480 34 H 3.976366 3.295344 3.911193 11.031364 2.194093 35 H 2.727270 5.317012 7.084309 9.206297 2.809466 36 H 4.013088 5.451831 6.765819 10.958657 2.750613 37 H 3.219389 6.383857 7.831105 10.051146 3.485399 38 H 3.789192 2.023024 4.123977 9.713663 1.926982 39 H 5.191368 3.548489 4.891837 11.393456 2.707934 40 H 7.568428 5.763527 5.186958 15.009694 4.704455 41 H 7.498486 5.174018 5.593559 13.844808 4.699369 42 H 6.385570 3.221622 2.148508 13.037822 3.915551 43 H 3.348621 7.281464 8.626242 7.722906 5.746983 44 H 7.238784 2.096552 2.144190 12.320965 4.891287 45 H 4.094742 8.305737 9.959075 5.620099 7.045568 46 H 2.438407 6.058950 8.211944 5.637256 4.835576 47 H 5.828331 9.780641 11.619575 3.483526 8.844184 48 H 4.828216 7.978679 10.181044 3.483619 7.226925 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054487 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399551 5.860719 4.259019 2.213798 19 C 4.437052 4.368986 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431713 4.633002 6.126004 21 C 4.793160 2.523303 3.431998 5.994436 5.376397 22 C 3.901999 4.473135 6.136949 4.769595 2.429327 23 C 5.049811 5.066532 2.783928 5.156508 6.496900 24 C 4.919565 5.542541 6.993275 5.289488 3.573938 25 C 5.581901 3.463916 3.998490 6.491548 6.156843 26 C 6.147935 6.641518 8.275739 6.581014 4.716046 27 C 5.192991 5.851723 7.016107 5.293000 4.108646 28 C 7.334417 7.786300 9.377382 7.639408 5.959997 29 C 6.551301 7.122195 8.281922 6.557163 5.490355 30 C 7.511783 8.000745 9.384513 7.633008 6.287706 31 C 8.883469 9.330108 10.682230 8.930868 7.696157 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168686 2.625033 34 H 2.715695 1.085498 2.893279 4.193789 3.014336 35 H 2.153030 4.160550 3.517787 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677465 3.755684 3.736349 39 H 3.717582 3.897308 2.125057 3.559871 4.885356 40 H 5.154131 5.039848 3.415765 5.642133 6.465780 41 H 5.587210 5.717208 3.413990 5.323397 6.974517 42 H 4.944416 2.859159 3.757817 6.230409 5.516154 43 H 4.933502 5.329269 7.130306 5.814518 3.485268 44 H 6.436163 4.443558 4.780208 7.212100 7.011037 45 H 6.334649 6.774679 8.534176 6.909353 4.843474 46 H 4.538769 5.294597 6.183710 4.506863 3.701289 47 H 8.271935 8.666047 10.353195 8.622289 6.853583 48 H 7.011179 7.585767 8.538298 6.864760 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743394 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410198 4.182559 6.835406 4.137866 4.804426 22 C 6.631299 7.218491 1.368563 7.985199 8.492135 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887269 7.714769 1.466507 9.230668 9.083092 25 C 4.525486 4.136475 7.346401 5.119520 4.767184 26 C 9.089888 9.062527 2.502921 10.450794 10.429980 27 C 8.090199 7.498808 2.474293 9.377738 8.863219 28 C 10.281855 10.051554 3.768555 11.632731 11.428962 29 C 9.405955 8.661337 3.750444 10.674929 10.012744 30 C 10.428283 9.876626 4.258809 11.739303 11.244495 31 C 11.771065 11.091125 5.685527 13.066038 12.446831 32 H 2.762394 3.830058 4.305484 3.980385 4.796187 33 H 4.117751 4.453519 3.629599 5.440120 5.704095 34 H 2.948157 4.200931 4.649681 4.234557 5.202914 35 H 4.558821 3.782809 4.044273 5.574248 4.941249 36 H 3.382799 2.935988 5.318166 4.157754 3.786402 37 H 4.561008 4.568263 4.300988 5.514452 5.516844 38 H 3.949658 2.843540 4.894630 4.995293 4.152084 39 H 3.343195 1.079627 6.517265 3.859879 2.142566 40 H 2.146529 3.859128 8.637469 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352336 4.695387 7.064578 4.016651 5.210431 43 H 7.543617 8.250128 2.210231 8.889181 9.512179 44 H 5.393103 4.649591 8.084458 5.858510 5.161940 45 H 9.206653 9.449139 2.733179 10.574462 10.794653 46 H 7.335925 6.550498 2.659926 8.574940 7.899380 47 H 11.206661 11.074413 4.641036 12.568242 12.452116 48 H 9.748097 8.748548 4.615037 10.958692 10.061772 21 22 23 24 25 21 C 0.000000 22 C 6.793684 0.000000 23 C 4.761519 8.800717 0.000000 24 C 7.894506 2.531961 9.737671 0.000000 25 C 2.087006 7.656727 5.202833 8.120737 0.000000 26 C 8.911769 3.018313 11.033241 1.399057 9.211048 27 C 8.137132 3.764817 9.690907 1.398694 8.027209 28 C 9.994370 4.398012 12.129391 2.417511 10.091069 29 C 9.307859 4.943789 10.916951 2.418221 9.018860 30 C 10.178152 5.202450 12.081178 2.792498 10.007183 31 C 11.433117 6.605730 13.345990 4.219236 11.120063 32 H 4.767448 4.221548 4.828852 5.677500 5.908414 33 H 3.238569 3.780548 6.088446 4.659894 3.879944 34 H 2.642439 4.405275 5.187707 5.935591 4.126641 35 H 6.315754 4.845789 5.702768 4.825108 6.493842 36 H 5.972677 5.788601 4.297500 6.343656 6.424695 37 H 6.863908 4.692888 5.909928 5.329654 7.510059 38 H 3.744498 5.590043 5.041202 5.597933 3.221770 39 H 4.668561 7.182808 3.363090 7.318380 4.214513 40 H 4.589347 8.502370 2.156370 9.958995 5.817362 41 H 5.635719 9.353861 2.136957 9.740494 5.275351 42 H 1.077117 6.821533 4.895525 8.236619 3.143421 43 H 7.509630 1.076279 9.768042 2.938032 8.440513 44 H 3.127857 8.504060 5.728022 8.730827 1.077052 45 H 9.002074 2.719900 11.277082 2.156547 9.519707 46 H 7.559105 4.026797 8.790266 2.139380 7.347007 47 H 10.826409 5.056086 13.115475 3.397032 10.980887 48 H 9.680259 5.882109 11.067744 3.398028 9.178512 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117859 8.060057 7.492224 8.367234 33 H 5.702416 5.011408 6.811493 6.242653 7.048890 34 H 6.925474 6.452559 8.162659 7.764534 8.537485 35 H 6.176661 4.575017 7.102056 5.756484 6.926053 36 H 7.653076 6.268394 8.693768 7.497670 8.629617 37 H 6.516320 5.460007 7.589797 6.700435 7.673649 38 H 6.892675 5.301000 7.758080 6.379155 7.537799 39 H 8.694729 6.924778 9.575932 7.995257 9.268751 40 H 11.122364 10.211562 12.352710 11.536058 12.546735 41 H 11.112850 9.387637 12.037055 10.457425 11.742810 42 H 9.188855 8.633485 10.350421 9.859357 10.660000 43 H 2.908904 4.307665 4.241890 5.305522 5.281800 44 H 9.823962 8.497723 10.602597 9.381577 10.402889 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367008 3.319213 0.000000 34 H 9.907361 2.561733 1.772711 0.000000 35 H 8.161503 3.051414 4.244654 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513339 1.770776 37 H 8.971019 2.478403 4.894430 4.821806 1.768307 38 H 8.710419 4.021774 2.544114 3.481984 3.453649 39 H 10.415105 4.277509 4.487890 4.651843 3.448402 40 H 13.899918 4.516052 6.118431 4.701684 6.457453 41 H 12.880652 5.765108 6.551787 6.204419 5.487495 42 H 11.960995 4.685869 3.630721 2.540686 6.707730 43 H 6.614787 5.155000 4.595945 5.165221 5.903919 44 H 11.428429 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834748 5.860297 6.894697 6.662697 46 H 4.584829 5.545401 4.571883 5.994283 3.685885 47 H 2.667563 8.937713 7.673571 8.976306 8.129354 48 H 2.667334 8.014714 6.761106 8.326262 5.952530 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934687 4.792289 0.000000 39 H 3.059920 4.607874 2.382196 0.000000 40 H 4.979657 6.182967 5.966928 4.938683 0.000000 41 H 4.435891 6.201009 4.706987 2.493517 4.286020 42 H 6.207204 6.988983 4.556908 5.337654 4.232769 43 H 6.830372 5.665983 6.565104 8.234288 9.340530 44 H 7.101960 8.264598 3.738746 4.570560 6.585054 45 H 7.988448 6.768072 7.382643 9.192944 11.158963 46 H 5.410723 4.805210 4.444074 5.922311 9.458649 47 H 9.688903 8.520378 8.766457 10.624757 13.251596 48 H 7.717752 7.077255 6.503445 7.978864 11.875547 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.392735 7.468034 0.000000 44 H 5.469945 4.156116 9.291507 0.000000 45 H 11.550848 9.159799 2.245321 10.209784 0.000000 46 H 8.376771 8.114788 4.776066 7.790133 4.281943 47 H 13.082096 11.137610 4.689750 11.500030 2.448497 48 H 10.400456 10.316932 6.323670 9.433020 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900276 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5086228653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4688057079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3343 3132. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3343 3132. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003232 -0.000002044 2 9 0.000000401 -0.000003387 -0.000000855 3 9 0.000000102 -0.000000044 -0.000000547 4 8 -0.000000245 0.000001409 0.000000622 5 7 -0.000000560 -0.000001705 0.000002935 6 7 0.000000366 0.000000160 -0.000001524 7 7 -0.000000866 -0.000000240 0.000004028 8 7 -0.000001059 -0.000002231 0.000005026 9 7 -0.000000424 0.000004880 0.000000397 10 6 -0.000000013 -0.000000232 -0.000000017 11 6 0.000000464 -0.000000672 -0.000001875 12 6 -0.000000206 -0.000001761 0.000001328 13 6 0.000000037 -0.000000247 -0.000000167 14 6 0.000000609 0.000000999 -0.000003111 15 6 0.000000350 -0.000001065 -0.000001615 16 6 0.000000286 -0.000001754 -0.000000504 17 6 -0.000000124 0.000001391 0.000000150 18 6 0.000000367 -0.000000679 -0.000001135 19 6 0.000000256 -0.000001761 -0.000000687 20 6 -0.000000082 0.000001484 0.000000015 21 6 -0.000000548 -0.000002975 0.000003640 22 6 0.000000477 -0.000002454 -0.000001706 23 6 0.000000122 -0.000000096 -0.000000430 24 6 0.000000152 0.000000512 -0.000000959 25 6 -0.000001059 -0.000000526 0.000005227 26 6 0.000000321 -0.000000141 -0.000001003 27 6 -0.000000015 0.000002389 -0.000000657 28 6 0.000000070 0.000000968 -0.000000741 29 6 -0.000000098 0.000003504 -0.000000200 30 6 -0.000000143 0.000002775 -0.000000246 31 6 -0.000000288 0.000003965 0.000000092 32 1 0.000000648 -0.000001832 -0.000002377 33 1 -0.000000236 -0.000001653 0.000001652 34 1 0.000000030 -0.000003193 0.000000808 35 1 0.000000438 0.000002216 -0.000002603 36 1 0.000000615 0.000001330 -0.000003198 37 1 0.000000938 0.000000721 -0.000004432 38 1 -0.000000518 0.000001406 0.000001911 39 1 -0.000000276 0.000002608 0.000000474 40 1 0.000000419 -0.000002980 -0.000001017 41 1 -0.000000232 0.000002741 0.000000242 42 1 -0.000000429 -0.000004242 0.000003099 43 1 0.000000569 -0.000003399 -0.000001724 44 1 -0.000001412 0.000000417 0.000006234 45 1 0.000000389 -0.000001577 -0.000001350 46 1 -0.000000098 0.000002887 -0.000000544 47 1 0.000000115 0.000000410 -0.000000716 48 1 -0.000000357 0.000004904 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000032 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= -3.64D-12 DEPred=-1.23D-12 R= 2.97D+00 Trust test= 2.97D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00090 0.00214 0.00336 0.00382 0.00620 Eigenvalues --- 0.00836 0.01005 0.01321 0.01398 0.01606 Eigenvalues --- 0.01773 0.01861 0.01933 0.02114 0.02121 Eigenvalues --- 0.02180 0.02188 0.02205 0.02226 0.02231 Eigenvalues --- 0.02233 0.02246 0.02256 0.02267 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02493 Eigenvalues --- 0.02530 0.02558 0.03267 0.03586 0.04032 Eigenvalues --- 0.04958 0.05170 0.05340 0.05504 0.05639 Eigenvalues --- 0.05676 0.05748 0.05997 0.06396 0.06580 Eigenvalues --- 0.07740 0.08264 0.08608 0.09374 0.12665 Eigenvalues --- 0.14952 0.15500 0.15562 0.15978 0.15991 Eigenvalues --- 0.15996 0.16001 0.16001 0.16003 0.16014 Eigenvalues --- 0.16018 0.16043 0.16072 0.16548 0.17266 Eigenvalues --- 0.18011 0.19747 0.20180 0.21977 0.22178 Eigenvalues --- 0.22787 0.22861 0.23178 0.23983 0.24081 Eigenvalues --- 0.24296 0.24570 0.24755 0.24992 0.25060 Eigenvalues --- 0.25205 0.25887 0.26121 0.26818 0.27603 Eigenvalues --- 0.28587 0.29436 0.29661 0.30409 0.31823 Eigenvalues --- 0.33005 0.33536 0.34506 0.34963 0.34988 Eigenvalues --- 0.35006 0.35138 0.35247 0.35561 0.35913 Eigenvalues --- 0.35933 0.35943 0.35971 0.36027 0.36055 Eigenvalues --- 0.36151 0.36321 0.36455 0.36570 0.36743 Eigenvalues --- 0.37613 0.41501 0.42305 0.42956 0.43307 Eigenvalues --- 0.43748 0.44967 0.45643 0.46331 0.46959 Eigenvalues --- 0.47144 0.47418 0.48061 0.48169 0.48401 Eigenvalues --- 0.48607 0.49488 0.50080 0.51121 0.52511 Eigenvalues --- 0.53492 0.53751 0.55988 0.57461 0.61716 Eigenvalues --- 0.65512 0.66952 1.28477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.25244126D-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= 9.03332992D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006430 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 3.29451 -0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61403 R35 2.03879 0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92354 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 -0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 -0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A57 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 -0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 -0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 -0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10855 -0.00000 0.00000 0.00000 0.00000 2.10855 A70 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10893 -0.00000 0.00000 0.00000 0.00000 2.10893 A73 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A74 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 -0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A79 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A82 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A83 2.09536 -0.00000 0.00000 0.00000 0.00000 2.09536 A84 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D2 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D4 3.13774 0.00000 0.00000 0.00001 0.00001 3.13774 D5 -2.88859 -0.00000 0.00000 0.00001 0.00001 -2.88858 D6 -0.81164 -0.00000 0.00000 0.00001 0.00001 -0.81163 D7 1.31091 -0.00000 0.00000 0.00001 0.00001 1.31092 D8 3.02666 -0.00000 0.00000 -0.00001 -0.00001 3.02666 D9 0.01454 0.00000 0.00000 0.00000 0.00000 0.01454 D10 -1.01170 -0.00000 0.00000 -0.00001 -0.00001 -1.01172 D11 1.06392 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-0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00130 D121 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.839407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746128 -1.565398 2.600277 2 9 0 -3.557379 -0.953362 1.730676 3 9 0 -6.923454 -0.957002 -1.511570 4 8 0 -0.782680 0.321613 -1.211005 5 7 0 -2.189156 1.986010 0.814510 6 7 0 1.564816 -1.041860 0.234376 7 7 0 -1.981153 2.728967 -0.293529 8 7 0 -3.804652 3.455105 0.809660 9 7 0 8.665399 0.763525 -1.745562 10 6 0 -1.503743 -0.182128 -0.113727 11 6 0 -0.863219 -1.543648 0.272798 12 6 0 -1.379990 0.813904 1.058817 13 6 0 -2.968527 -0.394363 -0.486965 14 6 0 -0.774284 -2.471350 -0.935585 15 6 0 0.493069 -1.361724 0.887426 16 6 0 -3.929557 -0.772219 0.443515 17 6 0 -3.407215 -0.214660 -1.795965 18 6 0 2.657887 -0.933054 1.062675 19 6 0 -5.260595 -0.967953 0.134731 20 6 0 -4.734052 -0.400633 -2.159122 21 6 0 -3.284932 2.422166 1.448366 22 6 0 2.398490 -1.180420 2.383465 23 6 0 -5.637332 -0.774469 -1.182128 24 6 0 3.955119 -0.572920 0.481183 25 6 0 -2.974997 3.597001 -0.248483 26 6 0 5.120977 -0.531305 1.253455 27 6 0 4.035336 -0.262302 -0.880223 28 6 0 6.332766 -0.187246 0.687120 29 6 0 5.242455 0.082389 -1.458181 30 6 0 6.399886 0.122126 -0.675571 31 6 0 7.649681 0.476146 -1.265709 32 1 0 -1.516922 -1.985099 1.025701 33 1 0 -0.337473 1.115240 1.143735 34 1 0 -1.704127 0.377396 1.998339 35 1 0 -0.100697 -2.048284 -1.676417 36 1 0 -1.755724 -2.607393 -1.386709 37 1 0 -0.393992 -3.445146 -0.632547 38 1 0 -1.025548 1.258029 -1.301390 39 1 0 -2.679303 0.072246 -2.539889 40 1 0 -5.971859 -1.256671 0.892842 41 1 0 -5.067156 -0.260353 -3.176412 42 1 0 -3.652591 1.968746 2.353584 43 1 0 3.073161 -1.158956 3.221758 44 1 0 -3.096822 4.356217 -1.002664 45 1 0 5.086760 -0.774178 2.305897 46 1 0 3.134961 -0.294652 -1.475052 47 1 0 7.228195 -0.158777 1.290679 48 1 0 5.295642 0.321513 -2.510402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432941 0.000000 3 F 8.723527 4.673610 0.000000 4 O 4.519284 4.240047 6.279674 0.000000 5 N 4.941391 3.369169 6.040327 2.975080 0.000000 6 N 2.557700 5.337006 8.666387 3.075536 4.857660 7 N 5.852670 4.487922 6.284611 2.841382 1.350186 8 N 7.008663 4.510431 5.880623 4.799393 2.183596 9 N 9.328721 12.822957 15.685257 9.473501 11.219170 10 C 3.786974 2.866016 5.650457 1.406309 2.456061 11 C 2.829775 3.119670 6.344649 2.384818 3.809205 12 C 3.543664 2.883686 6.361838 2.398170 1.445084 13 C 4.970015 2.361601 4.124055 2.411386 2.822664 14 C 3.954077 4.142324 6.359033 2.806523 4.993271 15 C 1.743381 4.157398 7.805370 2.977343 4.290334 16 C 5.209874 1.352077 3.580492 3.719777 3.282448 17 C 6.196909 3.606303 3.604981 2.741888 3.625079 18 C 2.533555 6.251093 9.921159 4.310604 5.663598 19 C 6.520474 2.334137 2.339984 4.850331 4.315291 20 C 7.351253 4.101291 2.349968 4.127215 4.584217 21 C 5.785932 3.398252 5.780903 4.212581 1.338929 22 C 1.710414 5.995837 10.105437 5.029528 5.790888 23 C 7.461951 3.583662 1.340135 4.976934 4.847342 24 C 3.971548 7.625195 11.066252 5.109836 6.664183 25 C 6.972271 4.996203 6.158299 4.057200 2.083937 26 C 4.692823 8.701709 12.365068 6.454006 7.743874 27 C 4.962945 8.058764 10.998922 4.864530 6.831641 28 C 6.063827 9.974513 13.459351 7.381828 8.795591 29 C 6.277200 9.416935 12.210345 6.034946 8.001108 30 C 6.748622 10.300186 13.393088 7.205258 8.914373 31 C 8.171462 11.688457 14.645499 8.433954 10.169057 32 H 2.788697 2.392684 6.060142 3.295889 4.033138 33 H 3.237518 3.871874 7.397296 2.524451 2.072525 34 H 3.184419 2.297195 6.429733 3.339470 2.055320 35 H 4.386388 4.975518 6.911446 2.509606 5.180917 36 H 4.820899 3.962305 5.426307 3.091401 5.112003 37 H 3.909536 4.669135 7.042543 3.830687 5.900342 38 H 5.131626 4.527012 6.303636 0.971611 2.522097 39 H 6.390365 4.478907 4.486603 2.329227 3.892907 40 H 6.938443 2.573650 2.603178 5.817623 4.982967 41 H 8.298647 5.180656 2.588988 4.749552 5.408927 42 H 5.647987 2.989280 5.847903 4.863715 2.123838 43 H 2.442645 6.799239 11.062436 6.058793 6.586169 44 H 7.925590 5.989565 6.567526 4.655823 3.121516 45 H 4.421966 8.665110 12.603640 6.929624 7.923498 46 H 4.891792 7.449698 10.080266 3.974596 6.228140 47 H 6.760978 10.823751 14.448493 8.406147 9.670230 48 H 7.097715 9.898890 12.326337 6.215660 8.357499 6 7 8 9 10 6 N 0.000000 7 N 5.203049 0.000000 8 N 7.027434 2.251544 0.000000 9 N 7.589324 10.923389 13.010608 0.000000 10 C 3.205678 2.955457 4.401851 10.342562 0.000000 11 C 2.479642 4.452610 5.824755 10.009565 1.553515 12 C 3.577072 2.420270 3.594024 10.429617 1.543455 13 C 4.635816 3.281390 4.147137 11.758954 1.526415 14 C 2.980544 5.376994 6.881270 10.011398 2.539310 15 C 1.295157 4.924448 6.455872 8.845128 2.526067 16 C 5.504960 4.074042 4.244989 12.875693 2.557988 17 C 5.433934 3.599432 4.518231 12.112282 2.540509 18 C 1.375761 6.063858 7.815648 6.845055 4.389416 19 C 6.826539 4.960380 4.705182 14.158631 3.846192 20 C 6.768733 4.566540 4.954207 13.456283 3.829657 21 C 6.082212 2.197309 1.320990 12.480492 3.520670 22 C 2.309284 6.452199 7.902146 7.752543 4.739196 23 C 7.344993 5.141140 5.021477 14.396214 4.310325 24 C 2.448339 6.836809 8.749110 5.378774 5.505072 25 C 6.508616 1.320317 1.352083 12.073468 4.057655 26 C 3.734363 7.966353 9.785462 4.820125 6.773332 27 C 2.820197 6.744630 8.839696 4.820644 5.592436 28 C 4.865048 8.864943 10.772603 3.501868 7.877326 29 C 4.201632 7.780829 9.918087 3.501868 6.883946 30 C 5.055766 8.785408 10.837309 2.586275 7.929413 31 C 6.448270 9.938476 12.015952 1.159537 9.249085 32 H 3.318585 4.917143 5.905607 10.904792 2.132879 33 H 3.016408 2.715056 4.196177 9.461682 2.150480 34 H 3.976411 3.295344 3.911196 11.031452 2.194093 35 H 2.727261 5.317013 7.084289 9.206274 2.809462 36 H 4.013079 5.451843 6.765798 10.958634 2.750615 37 H 3.219359 6.383861 7.831093 10.051083 3.485399 38 H 3.789203 2.023024 4.123966 9.713716 1.926983 39 H 5.191371 3.548480 4.891791 11.393467 2.707934 40 H 7.568434 5.763552 5.186958 15.009720 4.704454 41 H 7.498486 5.174018 5.593506 13.844808 4.699369 42 H 6.385619 3.221622 2.148507 13.037961 3.915537 43 H 3.348621 7.281433 8.626243 7.722909 5.746973 44 H 7.238811 2.096552 2.144189 12.321087 4.891287 45 H 4.094746 8.305687 9.959055 5.620098 7.045555 46 H 2.438405 6.059116 8.212114 5.637256 4.835643 47 H 5.828334 9.780638 11.619606 3.483525 8.844187 48 H 4.828215 7.978854 10.181236 3.483621 7.226987 11 12 13 14 15 11 C 0.000000 12 C 2.538292 0.000000 13 C 2.516031 2.524440 0.000000 14 C 1.526018 3.890682 3.054478 0.000000 15 C 1.500127 2.875948 3.848036 2.482101 0.000000 16 C 3.166492 3.065073 1.390017 3.839884 4.483770 17 C 3.538064 3.649296 1.392199 3.572845 4.871196 18 C 3.659907 4.399582 5.860725 4.259013 2.213799 19 C 4.437049 4.368987 2.443172 4.851058 5.816034 20 C 4.712118 4.804160 2.431712 4.632998 6.126005 21 C 4.793154 2.523304 3.431976 5.994420 5.376408 22 C 3.901999 4.473134 6.136947 4.769600 2.429327 23 C 5.049812 5.066529 2.783928 5.156493 6.496902 24 C 4.919565 5.542592 6.993287 5.289473 3.573939 25 C 5.581900 3.463915 3.998488 6.491543 6.156844 26 C 6.147937 6.641539 8.275741 6.581016 4.716048 27 C 5.192990 5.851824 7.016137 5.292958 4.108646 28 C 7.334419 7.786339 9.377389 7.639402 5.959999 29 C 6.551301 7.122301 8.281955 6.557121 5.490356 30 C 7.511785 8.000821 9.384535 7.632984 6.287707 31 C 8.883471 9.330191 10.682255 8.930840 7.696159 32 H 1.090444 2.802545 2.631683 2.152811 2.108976 33 H 2.846862 1.088511 3.443912 4.168694 2.625042 34 H 2.715700 1.085498 2.893278 4.193790 3.014355 35 H 2.153030 4.160554 3.517769 1.086985 2.719782 36 H 2.163812 4.222208 2.679166 1.088689 3.432266 37 H 2.157666 4.687473 3.994584 1.088454 2.727241 38 H 3.217734 2.427644 2.677471 3.755690 3.736338 39 H 3.717591 3.897301 2.125058 3.559883 4.885356 40 H 5.154125 5.039850 3.415765 5.642107 6.465783 41 H 5.587216 5.717201 3.413990 5.323397 6.974518 42 H 4.944408 2.859160 3.757785 6.230388 5.516171 43 H 4.933501 5.329263 7.130303 5.814526 3.485268 44 H 6.436163 4.443557 4.780211 7.212098 7.011035 45 H 6.334653 6.774664 8.534166 6.909374 4.843477 46 H 4.538768 5.294731 6.183755 4.506799 3.701289 47 H 8.271937 8.666067 10.353196 8.622292 6.853585 48 H 7.011177 7.585897 8.538341 6.864702 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618432 6.743394 0.000000 19 C 1.380334 2.780297 7.972744 0.000000 20 C 2.749364 1.388152 8.081101 2.420921 0.000000 21 C 3.410186 4.182522 6.835448 4.137848 4.804384 22 C 6.631305 7.218485 1.368562 7.985207 8.492132 23 C 2.357799 2.379833 8.595053 1.383288 1.382094 24 C 7.887285 7.714772 1.466507 9.230681 9.083093 25 C 4.525498 4.136457 7.346422 5.119533 4.767169 26 C 9.089896 9.062520 2.502921 10.450801 10.429973 27 C 8.090230 7.498827 2.474293 9.377761 8.863232 28 C 10.281868 10.051551 3.768556 11.632741 11.428958 29 C 9.405988 8.661358 3.750445 10.674954 10.012757 30 C 10.428308 9.876636 4.258810 11.739322 11.244500 31 C 11.771093 11.091138 5.685528 13.066059 12.446838 32 H 2.762395 3.830072 4.305484 3.980389 4.796201 33 H 4.117752 4.453514 3.629636 5.440121 5.704090 34 H 2.948158 4.200926 4.649721 4.234557 5.202908 35 H 4.558796 3.782794 4.044273 5.574219 4.941228 36 H 3.382770 2.935997 5.318162 4.157723 3.786402 37 H 4.560994 4.568269 4.300970 5.514438 5.516847 38 H 3.949667 2.843545 4.894624 4.995304 4.152091 39 H 3.343195 1.079627 6.517261 3.859880 2.142566 40 H 2.146529 3.859128 8.637481 1.078883 3.402859 41 H 3.828839 2.159428 8.837345 3.391428 1.079591 42 H 3.352308 4.695341 7.064631 4.016614 5.210377 43 H 7.543623 8.250121 2.210231 8.889190 9.512175 44 H 5.393120 4.649580 8.084472 5.858530 5.161932 45 H 9.206653 9.449124 2.733180 10.574463 10.794641 46 H 7.335966 6.550530 2.659927 8.574970 7.899402 47 H 11.206669 11.074404 4.641036 12.568248 12.452107 48 H 9.748137 8.748578 4.615038 10.958723 10.061792 21 22 23 24 25 21 C 0.000000 22 C 6.793697 0.000000 23 C 4.761487 8.800720 0.000000 24 C 7.894576 2.531961 9.737676 0.000000 25 C 2.087006 7.656713 5.202833 8.120786 0.000000 26 C 8.911807 3.018313 11.033241 1.399057 9.211054 27 C 8.137261 3.764819 9.690922 1.398694 8.027333 28 C 9.994431 4.398012 12.129393 2.417511 10.091101 29 C 9.308002 4.943791 10.916967 2.418222 9.019001 30 C 10.178261 5.202451 12.081188 2.792500 10.007277 31 C 11.433240 6.605732 13.346001 4.219237 11.120174 32 H 4.767440 4.221550 4.828862 5.677498 5.908415 33 H 3.238576 3.780539 6.088444 4.659958 3.879941 34 H 2.642442 4.405289 5.187704 5.935649 4.126642 35 H 6.315738 4.845798 5.702741 4.825099 6.493831 36 H 5.972653 5.788606 4.297481 6.343645 6.424693 37 H 6.863897 4.692895 5.909921 5.329620 7.510055 38 H 3.744488 5.590011 5.041212 5.597945 3.221763 39 H 4.668521 7.182796 3.363090 7.318379 4.214484 40 H 4.589338 8.502382 2.156370 9.959010 5.817383 41 H 5.635672 9.353856 2.136956 9.740490 5.275327 42 H 1.077117 6.821562 4.895476 8.236698 3.143421 43 H 7.509640 1.076279 9.768046 2.938033 8.440492 44 H 3.127857 8.504038 5.728031 8.730869 1.077052 45 H 9.002067 2.719899 11.277077 2.156548 9.519663 46 H 7.559266 4.026801 8.790288 2.139380 7.347178 47 H 10.826448 5.056085 13.115473 3.397032 10.980893 48 H 9.680436 5.882111 11.067765 3.398028 9.178702 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782154 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404937 2.404322 1.398979 1.397750 0.000000 31 C 3.708839 3.709097 2.447018 2.446800 1.426738 32 H 6.799051 6.117854 8.060057 7.492219 8.367232 33 H 5.702440 5.011535 6.811538 6.242783 7.048983 34 H 6.925506 6.452655 8.162705 7.764635 8.537563 35 H 6.176670 4.574978 7.102057 5.756445 6.926034 36 H 7.653079 6.268362 8.693765 7.497636 8.629598 37 H 6.516315 5.459926 7.589777 6.700351 7.673595 38 H 6.892658 5.301069 7.758079 6.379230 7.537838 39 H 8.694717 6.924795 9.575924 7.995276 9.268757 40 H 11.122374 10.211586 12.352724 11.536084 12.546756 41 H 11.112839 9.387643 12.037045 10.457431 11.742809 42 H 9.188908 8.633614 10.350495 9.859500 10.660116 43 H 2.908903 4.307669 4.241891 5.305526 5.281803 44 H 9.823959 8.497846 10.602620 9.381718 10.402980 45 H 1.080645 3.393946 2.125431 3.863449 3.378877 46 H 3.383048 1.079603 3.861668 2.141022 3.387124 47 H 2.140218 3.862367 1.080225 3.399641 2.152008 48 H 3.863214 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763959 0.000000 33 H 8.367108 3.319207 0.000000 34 H 9.907446 2.561729 1.772711 0.000000 35 H 8.161482 3.051414 4.244668 4.686016 0.000000 36 H 9.898712 2.502798 4.719383 4.513333 1.770776 37 H 8.970959 2.478406 4.894435 4.821809 1.768307 38 H 8.710467 4.021775 2.544106 3.481982 3.453650 39 H 10.415114 4.277526 4.487883 4.651838 3.448397 40 H 13.899941 4.516051 6.118433 4.701685 6.457421 41 H 12.880651 5.765125 6.551781 6.204413 5.487477 42 H 11.961124 4.685856 3.630732 2.540690 6.707711 43 H 6.614791 5.155001 4.595929 5.165230 5.903930 44 H 11.428538 6.842707 4.767072 5.174615 7.102700 45 H 4.570366 6.834753 5.860275 6.894698 6.662723 46 H 4.584828 5.545394 4.572050 5.994403 3.685818 47 H 2.667563 8.937715 7.673594 8.976338 8.129364 48 H 2.667334 8.014706 6.761265 8.326382 5.952474 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934707 4.792292 0.000000 39 H 3.059949 4.607890 2.382197 0.000000 40 H 4.979618 6.182947 5.966939 4.938683 0.000000 41 H 4.435901 6.201017 4.706993 2.493517 4.286020 42 H 6.207169 6.988968 4.556897 5.337610 4.232740 43 H 6.830378 5.665993 6.565067 8.234274 9.340545 44 H 7.101964 8.264596 3.738741 4.570535 6.585081 45 H 7.988467 6.768100 7.382595 9.192922 11.158969 46 H 5.410673 4.805095 4.444189 5.922344 9.458678 47 H 9.688908 8.520373 8.766439 10.624742 13.251607 48 H 7.717703 7.077146 6.503555 7.978895 11.875577 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.392729 7.468064 0.000000 44 H 5.469928 4.156116 9.291478 0.000000 45 H 11.550833 9.159812 2.245315 10.209728 0.000000 46 H 8.376785 8.114942 4.776072 7.790305 4.281944 47 H 13.082082 11.137667 4.689748 11.500025 2.448496 48 H 10.400468 10.317103 6.323675 9.433216 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473894 4.291113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900291 0.0620527 0.0603304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5074340208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4676168476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000001 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3636 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3636 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000463 -0.000003274 -0.000002180 2 9 0.000000323 -0.000003310 -0.000000932 3 9 0.000000238 -0.000000028 -0.000000445 4 8 -0.000000100 0.000001242 0.000000607 5 7 -0.000000350 -0.000001872 0.000002847 6 7 0.000000358 0.000000186 -0.000001421 7 7 -0.000000787 -0.000000218 0.000003974 8 7 -0.000000761 -0.000001995 0.000005104 9 7 -0.000000304 0.000004977 0.000000314 10 6 0.000000241 -0.000000392 -0.000000006 11 6 0.000000329 -0.000000415 -0.000001710 12 6 -0.000000198 -0.000001616 0.000001505 13 6 -0.000000070 -0.000000230 -0.000000219 14 6 0.000000662 0.000000829 -0.000003213 15 6 0.000000522 -0.000001059 -0.000001610 16 6 -0.000000018 -0.000001935 -0.000000350 17 6 -0.000000081 0.000001351 0.000000163 18 6 0.000000022 -0.000000653 -0.000001581 19 6 0.000000621 -0.000001670 -0.000000527 20 6 -0.000000206 0.000001425 0.000000045 21 6 -0.000000662 -0.000003002 0.000003859 22 6 0.000000727 -0.000002536 -0.000001488 23 6 -0.000000086 -0.000000052 -0.000000726 24 6 0.000000443 0.000000590 -0.000000932 25 6 -0.000001521 -0.000000558 0.000005181 26 6 0.000000195 -0.000000244 -0.000000983 27 6 -0.000000042 0.000002440 -0.000000801 28 6 0.000000097 0.000000892 -0.000000423 29 6 -0.000000390 0.000003474 -0.000000217 30 6 -0.000000009 0.000002883 -0.000000415 31 6 -0.000000496 0.000003828 0.000000250 32 1 0.000000660 -0.000001796 -0.000002426 33 1 -0.000000328 -0.000001608 0.000001742 34 1 0.000000047 -0.000003248 0.000000653 35 1 0.000000447 0.000002212 -0.000002620 36 1 0.000000683 0.000001355 -0.000003156 37 1 0.000000909 0.000000771 -0.000004449 38 1 -0.000000611 0.000001413 0.000001905 39 1 -0.000000263 0.000002590 0.000000495 40 1 0.000000370 -0.000002959 -0.000001034 41 1 -0.000000243 0.000002730 0.000000188 42 1 -0.000000382 -0.000004221 0.000003040 43 1 0.000000696 -0.000003390 -0.000001680 44 1 -0.000001348 0.000000397 0.000006178 45 1 0.000000392 -0.000001585 -0.000001379 46 1 -0.000000001 0.000002912 -0.000000478 47 1 0.000000164 0.000000404 -0.000000705 48 1 -0.000000356 0.000004962 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000087 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= 1.67D-10 DEPred=-1.84D-11 R=-9.10D+00 Trust test=-9.10D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00102 0.00255 0.00339 0.00357 0.00631 Eigenvalues --- 0.00820 0.01006 0.01324 0.01403 0.01605 Eigenvalues --- 0.01741 0.01865 0.01940 0.02114 0.02121 Eigenvalues --- 0.02180 0.02187 0.02203 0.02226 0.02233 Eigenvalues --- 0.02235 0.02245 0.02256 0.02269 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02502 Eigenvalues --- 0.02533 0.02558 0.03269 0.03601 0.04008 Eigenvalues --- 0.04956 0.05157 0.05350 0.05482 0.05623 Eigenvalues --- 0.05675 0.05747 0.05999 0.06393 0.06586 Eigenvalues --- 0.07738 0.08202 0.08615 0.09306 0.12575 Eigenvalues --- 0.14767 0.15367 0.15563 0.15980 0.15984 Eigenvalues --- 0.15996 0.16001 0.16001 0.16003 0.16012 Eigenvalues --- 0.16019 0.16043 0.16071 0.16498 0.17264 Eigenvalues --- 0.17968 0.19693 0.20160 0.21944 0.22147 Eigenvalues --- 0.22643 0.22849 0.23113 0.23919 0.24014 Eigenvalues --- 0.24308 0.24585 0.24740 0.24983 0.25065 Eigenvalues --- 0.25222 0.25885 0.26177 0.26814 0.27468 Eigenvalues --- 0.28546 0.29438 0.29629 0.30313 0.31731 Eigenvalues --- 0.33005 0.33516 0.34478 0.34957 0.34988 Eigenvalues --- 0.35007 0.35115 0.35228 0.35489 0.35858 Eigenvalues --- 0.35931 0.35941 0.35971 0.36014 0.36056 Eigenvalues --- 0.36146 0.36316 0.36452 0.36542 0.36733 Eigenvalues --- 0.37677 0.41463 0.42288 0.42958 0.43180 Eigenvalues --- 0.43690 0.44949 0.45504 0.46287 0.46789 Eigenvalues --- 0.47109 0.47426 0.48016 0.48170 0.48392 Eigenvalues --- 0.48601 0.49422 0.50060 0.51098 0.52458 Eigenvalues --- 0.53488 0.53762 0.56003 0.57440 0.61517 Eigenvalues --- 0.65509 0.66946 1.28406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.37702749D-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: 0.23780 0.76220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004520 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 0.00000 1.83608 R7 2.55148 0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 -0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61403 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 -0.00000 0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 -0.00000 0.00000 2.03387 R40 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 -0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 -0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 -0.00000 0.00000 2.64137 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.534443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746126 -1.565436 2.600276 2 9 0 -3.557375 -0.953326 1.730687 3 9 0 -6.923465 -0.956990 -1.511543 4 8 0 -0.782679 0.321580 -1.211026 5 7 0 -2.189129 1.986012 0.814482 6 7 0 1.564809 -1.041867 0.234381 7 7 0 -1.981137 2.728950 -0.293573 8 7 0 -3.804605 3.455129 0.809641 9 7 0 8.665374 0.763598 -1.745541 10 6 0 -1.503740 -0.182142 -0.113738 11 6 0 -0.863225 -1.543662 0.272801 12 6 0 -1.379971 0.813902 1.058794 13 6 0 -2.968527 -0.394370 -0.486965 14 6 0 -0.774293 -2.471376 -0.935574 15 6 0 0.493063 -1.361741 0.887429 16 6 0 -3.929557 -0.772202 0.443526 17 6 0 -3.407219 -0.214688 -1.795966 18 6 0 2.657880 -0.933070 1.062679 19 6 0 -5.260598 -0.967927 0.134750 20 6 0 -4.734060 -0.400655 -2.159115 21 6 0 -3.284887 2.422192 1.448352 22 6 0 2.398487 -1.180453 2.383466 23 6 0 -5.637339 -0.774463 -1.182111 24 6 0 3.955110 -0.572920 0.481190 25 6 0 -2.974969 3.596998 -0.248520 26 6 0 5.120978 -0.531364 1.253449 27 6 0 4.035312 -0.262228 -0.880200 28 6 0 6.332764 -0.187285 0.687118 29 6 0 5.242427 0.082482 -1.458155 30 6 0 6.399869 0.122162 -0.675556 31 6 0 7.649660 0.476202 -1.265690 32 1 0 -1.516932 -1.985102 1.025706 33 1 0 -0.337451 1.115230 1.143704 34 1 0 -1.704106 0.377406 1.998323 35 1 0 -0.100698 -2.048324 -1.676406 36 1 0 -1.755732 -2.607413 -1.386701 37 1 0 -0.394013 -3.445173 -0.632525 38 1 0 -1.025548 1.257994 -1.301425 39 1 0 -2.679308 0.072199 -2.539898 40 1 0 -5.971862 -1.256625 0.892870 41 1 0 -5.067166 -0.260390 -3.176406 42 1 0 -3.652535 1.968791 2.353583 43 1 0 3.073160 -1.158995 3.221758 44 1 0 -3.096798 4.356204 -1.002712 45 1 0 5.086772 -0.774299 2.305877 46 1 0 3.134929 -0.294535 -1.475019 47 1 0 7.228201 -0.158861 1.290666 48 1 0 5.295604 0.321665 -2.510362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432943 0.000000 3 F 8.723524 4.673610 0.000000 4 O 4.519302 4.240047 6.279674 0.000000 5 N 4.941413 3.369160 6.040330 2.975082 0.000000 6 N 2.557700 5.336998 8.666386 3.075530 4.857635 7 N 5.852698 4.487907 6.284601 2.841382 1.350186 8 N 7.008680 4.510424 5.880644 4.799402 2.183596 9 N 9.328720 12.822932 15.685250 9.473478 11.219101 10 C 3.786987 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119675 6.344649 2.384818 3.809204 12 C 3.543685 2.883682 6.361840 2.398171 1.445084 13 C 4.970020 2.361601 4.124055 2.411386 2.822666 14 C 3.954066 4.142339 6.359042 2.806519 4.993272 15 C 1.743381 4.157396 7.805368 2.977348 4.290329 16 C 5.209876 1.352076 3.580492 3.719778 3.282444 17 C 6.196914 3.606303 3.604981 2.741888 3.625087 18 C 2.533555 6.251084 9.921157 4.310606 5.663580 19 C 6.520473 2.334137 2.339984 4.850331 4.315288 20 C 7.351255 4.101291 2.349969 4.127215 4.584225 21 C 5.785946 3.398248 5.780925 4.212589 1.338929 22 C 1.710414 5.995832 10.105435 5.029542 5.790892 23 C 7.461951 3.583662 1.340134 4.976934 4.847345 24 C 3.971548 7.625181 11.066250 5.109830 6.664150 25 C 6.972296 4.996189 6.158299 4.057205 2.083937 26 C 4.692823 8.701703 12.365069 6.454015 7.743871 27 C 4.962944 8.058738 10.998912 4.864495 6.831559 28 C 6.063827 9.974503 13.459352 7.381830 8.795572 29 C 6.277199 9.416907 12.210335 6.034910 8.001020 30 C 6.748621 10.300165 13.393083 7.205240 8.914316 31 C 8.171461 11.688433 14.645492 8.433934 10.168993 32 H 2.788695 2.392691 6.060136 3.295888 4.033139 33 H 3.237547 3.871871 7.397297 2.524452 2.072525 34 H 3.184434 2.297191 6.429734 3.339470 2.055320 35 H 4.386377 4.975532 6.911464 2.509606 5.180920 36 H 4.820892 3.962326 5.426319 3.091391 5.112004 37 H 3.909518 4.669147 7.042547 3.830686 5.900342 38 H 5.131653 4.527007 6.303628 0.971611 2.522100 39 H 6.390371 4.478907 4.486603 2.329227 3.892919 40 H 6.938441 2.573650 2.603177 5.817623 4.982962 41 H 8.298649 5.180656 2.588989 4.749552 5.408938 42 H 5.647993 2.989285 5.847938 4.863724 2.123838 43 H 2.442646 6.799234 11.062434 6.058809 6.586177 44 H 7.925617 5.989550 6.567519 4.655827 3.121516 45 H 4.421966 8.665113 12.603645 6.929647 7.923529 46 H 4.891789 7.449664 10.080251 3.974537 6.228025 47 H 6.760979 10.823745 14.448496 8.406158 9.670230 48 H 7.097713 9.898856 12.326323 6.215609 8.357384 6 7 8 9 10 6 N 0.000000 7 N 5.203031 0.000000 8 N 7.027411 2.251544 0.000000 9 N 7.589322 10.923324 13.010521 0.000000 10 C 3.205667 2.955454 4.401858 10.342537 0.000000 11 C 2.479642 4.452608 5.824759 10.009563 1.553514 12 C 3.577047 2.420270 3.594024 10.429563 1.543455 13 C 4.635810 3.281383 4.147151 11.758935 1.526415 14 C 2.980552 5.376991 6.881281 10.011414 2.539311 15 C 1.295157 4.924448 6.455869 8.845126 2.526066 16 C 5.504954 4.074030 4.244994 12.875674 2.557989 17 C 5.433930 3.599430 4.518258 12.112270 2.540509 18 C 1.375761 6.063851 7.815627 6.845054 4.389411 19 C 6.826535 4.960366 4.705191 14.158615 3.846192 20 C 6.768731 4.566536 4.954237 13.456275 3.829658 21 C 6.082186 2.197309 1.320991 12.480410 3.520678 22 C 2.309284 6.452215 7.902145 7.752542 4.739201 23 C 7.344991 5.141130 5.021497 14.396204 4.310326 24 C 2.448339 6.836786 8.749071 5.378773 5.505060 25 C 6.508598 1.320317 1.352083 12.073392 4.057657 26 C 3.734361 7.966365 9.785455 4.820125 6.773333 27 C 2.820197 6.744549 8.839604 4.820644 5.592403 28 C 4.865046 8.864938 10.772578 3.501868 7.877321 29 C 4.201632 7.780741 9.917986 3.501867 6.883912 30 C 5.055764 8.785358 10.837240 2.586275 7.929393 31 C 6.448268 9.938417 12.015873 1.159537 9.249061 32 H 3.318586 4.917140 5.905611 10.904793 2.132879 33 H 3.016377 2.715062 4.196175 9.461619 2.150480 34 H 3.976384 3.295344 3.911194 11.031399 2.194092 35 H 2.727265 5.317013 7.084303 9.206286 2.809465 36 H 4.013083 5.451835 6.765812 10.958647 2.750613 37 H 3.219378 6.383859 7.831101 10.051122 3.485399 38 H 3.789196 2.023025 4.123974 9.713682 1.926982 39 H 5.191368 3.548485 4.891822 11.393456 2.707934 40 H 7.568431 5.763535 5.186960 15.009703 4.704455 41 H 7.498485 5.174018 5.593542 13.844804 4.699369 42 H 6.385590 3.221622 2.148508 13.037875 3.915547 43 H 3.348621 7.281455 8.626244 7.722906 5.746980 44 H 7.238794 2.096552 2.144189 12.321010 4.891287 45 H 4.094742 8.305735 9.959085 5.620099 7.045568 46 H 2.438407 6.058994 8.211990 5.637255 4.835593 47 H 5.828332 9.780653 11.619601 3.483526 8.844189 48 H 4.828216 7.978731 10.181101 3.483619 7.226943 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890682 3.054483 0.000000 15 C 1.500127 2.875943 3.848036 2.482101 0.000000 16 C 3.166495 3.065072 1.390018 3.839896 4.483769 17 C 3.538061 3.649300 1.392199 3.572844 4.871195 18 C 3.659906 4.399565 5.860722 4.259016 2.213799 19 C 4.437051 4.368986 2.443172 4.851071 5.816033 20 C 4.712116 4.804164 2.431712 4.633000 6.126004 21 C 4.793158 2.523303 3.431991 5.994431 5.376402 22 C 3.901999 4.473137 6.136949 4.769596 2.429327 23 C 5.049812 5.066531 2.783928 5.156502 6.496901 24 C 4.919565 5.542562 6.993280 5.289481 3.573939 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147935 6.641534 8.275742 6.581010 4.716047 27 C 5.192991 5.851756 7.016115 5.292986 4.108646 28 C 7.334417 7.786321 9.377386 7.639402 5.959998 29 C 6.551301 7.122231 8.281930 6.557149 5.490355 30 C 7.511783 8.000774 9.384521 7.632998 6.287706 31 C 8.883469 9.330140 10.682238 8.930856 7.696157 32 H 1.090444 2.802548 2.631679 2.152811 2.108976 33 H 2.846861 1.088511 3.443914 4.168689 2.625036 34 H 2.715696 1.085498 2.893278 4.193789 3.014344 35 H 2.153030 4.160553 3.517780 1.086985 2.719779 36 H 2.163812 4.222208 2.679170 1.088689 3.432266 37 H 2.157666 4.687472 3.994585 1.088454 2.727243 38 H 3.217734 2.427647 2.677466 3.755686 3.736345 39 H 3.717585 3.897305 2.125057 3.559875 4.885355 40 H 5.154129 5.039849 3.415765 5.642123 6.465782 41 H 5.587212 5.717205 3.413990 5.323396 6.974517 42 H 4.944414 2.859159 3.757807 6.230402 5.516161 43 H 4.933502 5.329269 7.130306 5.814520 3.485268 44 H 6.436163 4.443558 4.780209 7.212100 7.011036 45 H 6.334650 6.774686 8.534176 6.909353 4.843474 46 H 4.538769 5.294636 6.183720 4.506845 3.701289 47 H 8.271935 8.666064 10.353198 8.622285 6.853583 48 H 7.011178 7.585808 8.538309 6.864743 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618426 6.743393 0.000000 19 C 1.380333 2.780297 7.972739 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410195 4.182547 6.835423 4.137861 4.804413 22 C 6.631303 7.218489 1.368562 7.985204 8.492134 23 C 2.357799 2.379832 8.595051 1.383288 1.382094 24 C 7.887275 7.714769 1.466507 9.230673 9.083091 25 C 4.525491 4.136469 7.346410 5.119525 4.767179 26 C 9.089894 9.062525 2.502921 10.450799 10.429978 27 C 8.090208 7.498810 2.474293 9.377744 8.863220 28 C 10.281863 10.051553 3.768555 11.632736 11.428961 29 C 9.405965 8.661340 3.750444 10.674936 10.012744 30 C 10.428292 9.876627 4.258809 11.739310 11.244494 31 C 11.771075 11.091127 5.685527 13.066044 12.446831 32 H 2.762394 3.830064 4.305484 3.980388 4.796193 33 H 4.117751 4.453518 3.629615 5.440121 5.704094 34 H 2.948156 4.200928 4.649699 4.234556 5.202911 35 H 4.558812 3.782803 4.044271 5.574237 4.941241 36 H 3.382787 2.935990 5.318164 4.157741 3.786401 37 H 4.561002 4.568265 4.300980 5.514446 5.516844 38 H 3.949661 2.843540 4.894629 4.995296 4.152085 39 H 3.343195 1.079627 6.517262 3.859879 2.142566 40 H 2.146529 3.859128 8.637475 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352328 4.695372 7.064599 4.016641 5.210414 43 H 7.543622 8.250126 2.210231 8.889187 9.512178 44 H 5.393110 4.649587 8.084465 5.858517 5.161937 45 H 9.206658 9.449136 2.733179 10.574467 10.794651 46 H 7.335935 6.550503 2.659927 8.574946 7.899381 47 H 11.206668 11.074411 4.641036 12.568248 12.452114 48 H 9.748108 8.748552 4.615037 10.958699 10.061773 21 22 23 24 25 21 C 0.000000 22 C 6.793691 0.000000 23 C 4.761509 8.800720 0.000000 24 C 7.894534 2.531961 9.737673 0.000000 25 C 2.087006 7.656724 5.202833 8.120757 0.000000 26 C 8.911793 3.018313 11.033243 1.399057 9.211061 27 C 8.137173 3.764818 9.690909 1.398694 8.027246 28 C 9.994401 4.398012 12.129392 2.417511 10.091090 29 C 9.307906 4.943789 10.916953 2.418222 9.018904 30 C 10.178194 5.202450 12.081180 2.792499 10.007219 31 C 11.433164 6.605730 13.345992 4.219236 11.120105 32 H 4.767445 4.221549 4.828857 5.677499 5.908414 33 H 3.238571 3.780546 6.088446 4.659920 3.879944 34 H 2.642440 4.405284 5.187705 5.935616 4.126641 35 H 6.315749 4.845791 5.702758 4.825102 6.493839 36 H 5.972669 5.788602 4.297491 6.343650 6.424695 37 H 6.863904 4.692890 5.909924 5.329641 7.510058 38 H 3.744495 5.590033 5.041204 5.597939 3.221768 39 H 4.668548 7.182803 3.363090 7.318378 4.214503 40 H 4.589345 8.502378 2.156370 9.959002 5.817370 41 H 5.635704 9.353859 2.136957 9.740491 5.275343 42 H 1.077117 6.821546 4.895511 8.236651 3.143421 43 H 7.509636 1.076279 9.768045 2.938032 8.440507 44 H 3.127857 8.504054 5.728025 8.730844 1.077052 45 H 9.002088 2.719900 11.277084 2.156547 9.519708 46 H 7.559150 4.026798 8.790268 2.139380 7.347053 47 H 10.826437 5.056086 13.115476 3.397032 10.980904 48 H 9.680313 5.882109 11.067746 3.398028 9.178568 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117858 8.060056 7.492223 8.367233 33 H 5.702435 5.011450 6.811518 6.242698 7.048927 34 H 6.925495 6.452592 8.162684 7.764570 8.537517 35 H 6.176659 4.575004 7.102052 5.756471 6.926044 36 H 7.653073 6.268384 8.693763 7.497658 8.629609 37 H 6.516312 5.459982 7.589784 6.700409 7.673628 38 H 6.892675 5.301020 7.758085 6.379177 7.537814 39 H 8.694725 6.924779 9.575928 7.995259 9.268750 40 H 11.122371 10.211569 12.352718 11.536066 12.546743 41 H 11.112846 9.387635 12.037050 10.457422 11.742806 42 H 9.188884 8.633527 10.350457 9.859404 10.660044 43 H 2.908904 4.307666 4.241890 5.305522 5.281800 44 H 9.823972 8.497759 10.602615 9.381621 10.402924 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367047 3.319210 0.000000 34 H 9.907395 2.561730 1.772711 0.000000 35 H 8.161493 3.051414 4.244661 4.686013 0.000000 36 H 9.898724 2.502800 4.719379 4.513335 1.770776 37 H 8.970996 2.478404 4.894432 4.821806 1.768307 38 H 8.710437 4.021775 2.544114 3.481984 3.453650 39 H 10.415105 4.277516 4.487888 4.651841 3.448401 40 H 13.899926 4.516053 6.118432 4.701684 6.457440 41 H 12.880648 5.765115 6.551786 6.204416 5.487488 42 H 11.961044 4.685864 3.630724 2.540687 6.707725 43 H 6.614788 5.155001 4.595940 5.165229 5.903921 44 H 11.428470 6.842705 4.767075 5.174614 7.102707 45 H 4.570366 6.834748 5.860304 6.894711 6.662699 46 H 4.584829 5.545399 4.571933 5.994319 3.685867 47 H 2.667563 8.937713 7.673591 8.976329 8.129351 48 H 2.667334 8.014712 6.761158 8.326301 5.952513 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934694 4.792291 0.000000 39 H 3.059931 4.607880 2.382194 0.000000 40 H 4.979641 6.182959 5.966931 4.938683 0.000000 41 H 4.435894 6.201011 4.706987 2.493517 4.286020 42 H 6.207192 6.988978 4.556904 5.337640 4.232762 43 H 6.830374 5.665986 6.565091 8.234282 9.340539 44 H 7.101962 8.264597 3.738744 4.570551 6.585064 45 H 7.988449 6.768071 7.382635 9.192937 11.158970 46 H 5.410709 4.805179 4.444103 5.922315 9.458655 47 H 9.688899 8.520368 8.766458 10.624752 13.251604 48 H 7.717737 7.077223 6.503476 7.978868 11.875554 41 42 43 44 45 41 H 0.000000 42 H 6.127905 0.000000 43 H 10.392733 7.468047 0.000000 44 H 5.469939 4.156116 9.291498 0.000000 45 H 11.550844 9.159820 2.245320 10.209781 0.000000 46 H 8.376769 8.114832 4.776067 7.790178 4.281943 47 H 13.082091 11.137644 4.689750 11.500044 2.448497 48 H 10.400453 10.316985 6.323671 9.433076 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900280 0.0620530 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5080853568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4682681963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3300 2987. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1457 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000487 -0.000003321 -0.000001860 2 9 0.000000429 -0.000003376 -0.000000753 3 9 0.000000175 -0.000000030 -0.000000531 4 8 -0.000000201 0.000001299 0.000000632 5 7 -0.000000717 -0.000001902 0.000003378 6 7 0.000000325 0.000000101 -0.000001132 7 7 -0.000000583 -0.000000099 0.000003624 8 7 -0.000000723 -0.000002508 0.000005154 9 7 -0.000000473 0.000004865 0.000000418 10 6 0.000000078 -0.000000387 0.000000036 11 6 0.000000394 -0.000000617 -0.000001882 12 6 -0.000000090 -0.000001960 0.000001321 13 6 0.000000097 -0.000000206 -0.000000019 14 6 0.000000652 0.000001047 -0.000003098 15 6 0.000000762 -0.000000939 -0.000001982 16 6 0.000000060 -0.000001776 -0.000000663 17 6 -0.000000141 0.000001397 0.000000079 18 6 0.000000139 -0.000000596 -0.000001828 19 6 0.000000301 -0.000001731 -0.000000771 20 6 -0.000000174 0.000001462 0.000000021 21 6 -0.000000840 -0.000002633 0.000003553 22 6 0.000000626 -0.000002470 -0.000001612 23 6 0.000000094 -0.000000122 -0.000000286 24 6 0.000000170 0.000000533 -0.000000996 25 6 -0.000001471 -0.000000394 0.000005340 26 6 0.000000093 -0.000000171 -0.000001043 27 6 -0.000000080 0.000002316 -0.000000453 28 6 0.000000125 0.000000962 -0.000000573 29 6 -0.000000307 0.000003454 -0.000000245 30 6 -0.000000188 0.000002791 -0.000000279 31 6 -0.000000038 0.000004028 -0.000000009 32 1 0.000000634 -0.000001825 -0.000002368 33 1 -0.000000246 -0.000001608 0.000001642 34 1 0.000000033 -0.000003164 0.000000765 35 1 0.000000407 0.000002188 -0.000002563 36 1 0.000000628 0.000001323 -0.000003195 37 1 0.000000932 0.000000735 -0.000004443 38 1 -0.000000530 0.000001499 0.000001904 39 1 -0.000000246 0.000002607 0.000000443 40 1 0.000000452 -0.000002964 -0.000001047 41 1 -0.000000229 0.000002745 0.000000211 42 1 -0.000000339 -0.000004216 0.000002979 43 1 0.000000648 -0.000003396 -0.000001606 44 1 -0.000001365 0.000000392 0.000006208 45 1 0.000000415 -0.000001557 -0.000001325 46 1 -0.000000022 0.000002878 -0.000000513 47 1 0.000000172 0.000000439 -0.000000696 48 1 -0.000000321 0.000004908 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001836 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 0.000000065 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= -1.60D-10 DEPred=-5.53D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00073 0.00212 0.00345 0.00404 0.00615 Eigenvalues --- 0.00829 0.01005 0.01331 0.01393 0.01606 Eigenvalues --- 0.01768 0.01863 0.01936 0.02114 0.02121 Eigenvalues --- 0.02180 0.02188 0.02202 0.02226 0.02232 Eigenvalues --- 0.02235 0.02247 0.02257 0.02268 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02501 Eigenvalues --- 0.02531 0.02559 0.03275 0.03590 0.04051 Eigenvalues --- 0.04956 0.05182 0.05367 0.05498 0.05639 Eigenvalues --- 0.05676 0.05751 0.06000 0.06406 0.06586 Eigenvalues --- 0.07739 0.08262 0.08621 0.09392 0.12669 Eigenvalues --- 0.14927 0.15503 0.15558 0.15977 0.15993 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16019 Eigenvalues --- 0.16031 0.16046 0.16075 0.16554 0.17302 Eigenvalues --- 0.18045 0.19873 0.20315 0.22023 0.22220 Eigenvalues --- 0.22824 0.22874 0.23201 0.24018 0.24103 Eigenvalues --- 0.24295 0.24644 0.24742 0.24980 0.25061 Eigenvalues --- 0.25240 0.25887 0.26329 0.26825 0.27659 Eigenvalues --- 0.28642 0.29524 0.29698 0.30532 0.31908 Eigenvalues --- 0.33040 0.33731 0.34517 0.34971 0.34991 Eigenvalues --- 0.35015 0.35170 0.35248 0.35593 0.35911 Eigenvalues --- 0.35934 0.35945 0.35970 0.36018 0.36071 Eigenvalues --- 0.36144 0.36328 0.36481 0.36635 0.36787 Eigenvalues --- 0.37781 0.41436 0.42287 0.42959 0.43286 Eigenvalues --- 0.43770 0.44988 0.45762 0.46367 0.47077 Eigenvalues --- 0.47276 0.47463 0.48058 0.48179 0.48505 Eigenvalues --- 0.48595 0.49769 0.49957 0.51052 0.52791 Eigenvalues --- 0.53461 0.53786 0.56072 0.57474 0.61939 Eigenvalues --- 0.65518 0.66917 1.28453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.59488569D-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: 0.64998 0.35002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 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 3.29451 0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 -0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 -0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 0.00000 2.49504 R13 2.49631 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0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D102 0.00771 -0.00000 -0.00000 -0.00000 -0.00000 0.00771 D103 0.00240 0.00000 -0.00000 -0.00000 -0.00000 0.00240 D104 -3.13360 -0.00000 -0.00000 -0.00000 -0.00000 -3.13360 D105 3.14033 0.00000 0.00000 -0.00000 0.00000 3.14033 D106 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13433 -0.00000 0.00000 0.00000 0.00000 3.13433 D112 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00130 D121 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 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=-1.211806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565450 2.600267 2 9 0 -3.557371 -0.953325 1.730688 3 9 0 -6.923471 -0.956979 -1.511532 4 8 0 -0.782681 0.321578 -1.211032 5 7 0 -2.189122 1.986009 0.814483 6 7 0 1.564808 -1.041870 0.234374 7 7 0 -1.981135 2.728948 -0.293571 8 7 0 -3.804595 3.455130 0.809654 9 7 0 8.665376 0.763606 -1.745529 10 6 0 -1.503740 -0.182144 -0.113743 11 6 0 -0.863227 -1.543666 0.272791 12 6 0 -1.379965 0.813897 1.058791 13 6 0 -2.968529 -0.394369 -0.486966 14 6 0 -0.774296 -2.471377 -0.935586 15 6 0 0.493062 -1.361748 0.887420 16 6 0 -3.929557 -0.772199 0.443527 17 6 0 -3.407224 -0.214685 -1.795966 18 6 0 2.657878 -0.933074 1.062674 19 6 0 -5.260599 -0.967922 0.134756 20 6 0 -4.734066 -0.400649 -2.159110 21 6 0 -3.284876 2.422191 1.448361 22 6 0 2.398484 -1.180463 2.383460 23 6 0 -5.637344 -0.774456 -1.182104 24 6 0 3.955108 -0.572921 0.481189 25 6 0 -2.974965 3.596998 -0.248512 26 6 0 5.120969 -0.531331 1.253458 27 6 0 4.035319 -0.262258 -0.880207 28 6 0 6.332755 -0.187251 0.687131 29 6 0 5.242435 0.082454 -1.458159 30 6 0 6.399870 0.122166 -0.675551 31 6 0 7.649662 0.476209 -1.265681 32 1 0 -1.516934 -1.985107 1.025696 33 1 0 -0.337444 1.115224 1.143696 34 1 0 -1.704096 0.377400 1.998319 35 1 0 -0.100699 -2.048324 -1.676416 36 1 0 -1.755735 -2.607410 -1.386714 37 1 0 -0.394017 -3.445176 -0.632540 38 1 0 -1.025549 1.257993 -1.301429 39 1 0 -2.679315 0.072200 -2.539900 40 1 0 -5.971862 -1.256618 0.892878 41 1 0 -5.067176 -0.260383 -3.176401 42 1 0 -3.652519 1.968789 2.353594 43 1 0 3.073156 -1.159009 3.221753 44 1 0 -3.096797 4.356205 -1.002702 45 1 0 5.086756 -0.774240 2.305892 46 1 0 3.134942 -0.294590 -1.475034 47 1 0 7.228187 -0.158800 1.290687 48 1 0 5.295619 0.321613 -2.510371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432936 0.000000 3 F 8.723519 4.673610 0.000000 4 O 4.519305 4.240047 6.279674 0.000000 5 N 4.941411 3.369157 6.040329 2.975083 0.000000 6 N 2.557700 5.336995 8.666387 3.075532 4.857630 7 N 5.852699 4.487904 6.284598 2.841383 1.350186 8 N 7.008676 4.510421 5.880646 4.799404 2.183596 9 N 9.328720 12.822928 15.685258 9.473482 11.219094 10 C 3.786986 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119676 6.344649 2.384818 3.809204 12 C 3.543683 2.883681 6.361840 2.398170 1.445084 13 C 4.970018 2.361600 4.124055 2.411386 2.822666 14 C 3.954065 4.142343 6.359046 2.806517 4.993272 15 C 1.743381 4.157393 7.805368 2.977350 4.290328 16 C 5.209871 1.352076 3.580491 3.719778 3.282443 17 C 6.196912 3.606303 3.604981 2.741889 3.625089 18 C 2.533555 6.251078 9.921157 4.310608 5.663572 19 C 6.520467 2.334137 2.339984 4.850331 4.315287 20 C 7.351252 4.101291 2.349969 4.127216 4.584227 21 C 5.785941 3.398245 5.780928 4.212591 1.338929 22 C 1.710414 5.995824 10.105431 5.029544 5.790886 23 C 7.461946 3.583662 1.340134 4.976935 4.847345 24 C 3.971548 7.625176 11.066251 5.109833 6.664141 25 C 6.972295 4.996185 6.158297 4.057207 2.083937 26 C 4.692822 8.701690 12.365066 6.454010 7.743845 27 C 4.962945 8.058740 10.998922 4.864508 6.831570 28 C 6.063826 9.974492 13.459351 7.381827 8.795549 29 C 6.277200 9.416909 12.210346 6.034922 8.001030 30 C 6.748621 10.300161 13.393088 7.205244 8.914308 31 C 8.171461 11.688430 14.645500 8.433938 10.168985 32 H 2.788693 2.392692 6.060133 3.295888 4.033139 33 H 3.237549 3.871871 7.397297 2.524451 2.072525 34 H 3.184428 2.297191 6.429735 3.339470 2.055320 35 H 4.386376 4.975536 6.911471 2.509605 5.180920 36 H 4.820891 3.962334 5.426324 3.091387 5.112005 37 H 3.909517 4.669151 7.042550 3.830685 5.900342 38 H 5.131655 4.527006 6.303628 0.971611 2.522101 39 H 6.390371 4.478907 4.486603 2.329227 3.892922 40 H 6.938434 2.573650 2.603177 5.817623 4.982960 41 H 8.298646 5.180656 2.588989 4.749553 5.408940 42 H 5.647986 2.989284 5.847943 4.863726 2.123838 43 H 2.442646 6.799225 11.062429 6.058812 6.586171 44 H 7.925617 5.989545 6.567516 4.655829 3.121516 45 H 4.421964 8.665095 12.603637 6.929637 7.923489 46 H 4.891791 7.449674 10.080266 3.974561 6.228056 47 H 6.760978 10.823730 14.448492 8.406150 9.670196 48 H 7.097714 9.898863 12.326339 6.215627 8.357405 6 7 8 9 10 6 N 0.000000 7 N 5.203029 0.000000 8 N 7.027406 2.251544 0.000000 9 N 7.589324 10.923322 13.010513 0.000000 10 C 3.205666 2.955453 4.401859 10.342538 0.000000 11 C 2.479642 4.452608 5.824760 10.009565 1.553514 12 C 3.577041 2.420270 3.594024 10.429555 1.543455 13 C 4.635810 3.281381 4.147153 11.758939 1.526415 14 C 2.980554 5.376990 6.881283 10.011420 2.539311 15 C 1.295157 4.924448 6.455867 8.845127 2.526066 16 C 5.504954 4.074027 4.244994 12.875675 2.557989 17 C 5.433932 3.599430 4.518263 12.112278 2.540509 18 C 1.375761 6.063848 7.815619 6.845054 4.389409 19 C 6.826535 4.960362 4.705191 14.158618 3.846192 20 C 6.768733 4.566535 4.954242 13.456285 3.829658 21 C 6.082180 2.197309 1.320990 12.480399 3.520679 22 C 2.309284 6.452213 7.902137 7.752542 4.739199 23 C 7.344992 5.141127 5.021500 14.396211 4.310326 24 C 2.448339 6.836781 8.749061 5.378773 5.505058 25 C 6.508595 1.320318 1.352083 12.073389 4.057657 26 C 3.734362 7.966342 9.785424 4.820125 6.773325 27 C 2.820197 6.744567 8.839619 4.820644 5.592411 28 C 4.865047 8.864918 10.772549 3.501868 7.877314 29 C 4.201632 7.780756 9.917997 3.501867 6.883919 30 C 5.055766 8.785355 10.837231 2.586275 7.929393 31 C 6.448269 9.938415 12.015864 1.159537 9.249062 32 H 3.318587 4.917140 5.905611 10.904795 2.132879 33 H 3.016369 2.715062 4.196174 9.461608 2.150480 34 H 3.976376 3.295344 3.911194 11.031388 2.194093 35 H 2.727267 5.317013 7.084306 9.206292 2.809465 36 H 4.013085 5.451834 6.765815 10.958652 2.750613 37 H 3.219381 6.383858 7.831103 10.051130 3.485399 38 H 3.789196 2.023025 4.123976 9.713685 1.926982 39 H 5.191371 3.548487 4.891828 11.393467 2.707934 40 H 7.568430 5.763531 5.186958 15.009705 4.704455 41 H 7.498488 5.174017 5.593548 13.844817 4.699369 42 H 6.385582 3.221622 2.148507 13.037861 3.915549 43 H 3.348621 7.281454 8.626236 7.722905 5.746979 44 H 7.238793 2.096552 2.144190 12.321009 4.891287 45 H 4.094744 8.305698 9.959037 5.620099 7.045555 46 H 2.438406 6.059033 8.212026 5.637255 4.835610 47 H 5.828333 9.780622 11.619559 3.483526 8.844179 48 H 4.828216 7.978760 10.181129 3.483620 7.226955 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054485 0.000000 15 C 1.500127 2.875940 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839900 4.483767 17 C 3.538060 3.649301 1.392199 3.572845 4.871196 18 C 3.659906 4.399557 5.860720 4.259018 2.213798 19 C 4.437051 4.368986 2.443172 4.851075 5.816032 20 C 4.712116 4.804165 2.431713 4.633002 6.126005 21 C 4.793159 2.523303 3.431994 5.994433 5.376399 22 C 3.901998 4.473131 6.136947 4.769597 2.429327 23 C 5.049812 5.066532 2.783928 5.156506 6.496901 24 C 4.919566 5.542553 6.993280 5.289485 3.573939 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147936 6.641512 8.275736 6.581021 4.716047 27 C 5.192992 5.851763 7.016123 5.292983 4.108646 28 C 7.334418 7.786301 9.377382 7.639412 5.959998 29 C 6.551302 7.122235 8.281939 6.557148 5.490356 30 C 7.511785 8.000766 9.384523 7.633003 6.287707 31 C 8.883471 9.330132 10.682241 8.930861 7.696158 32 H 1.090444 2.802549 2.631677 2.152811 2.108976 33 H 2.846861 1.088511 3.443913 4.168688 2.625035 34 H 2.715696 1.085498 2.893279 4.193789 3.014339 35 H 2.153030 4.160551 3.517784 1.086985 2.719779 36 H 2.163812 4.222208 2.679173 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727244 38 H 3.217734 2.427647 2.677466 3.755685 3.736347 39 H 3.717584 3.897307 2.125057 3.559874 4.885357 40 H 5.154130 5.039848 3.415765 5.642128 6.465781 41 H 5.587212 5.717206 3.413990 5.323398 6.974518 42 H 4.944414 2.859159 3.757811 6.230405 5.516157 43 H 4.933501 5.329264 7.130303 5.814521 3.485268 44 H 6.436163 4.443558 4.780208 7.212100 7.011037 45 H 6.334651 6.774653 8.534165 6.909369 4.843475 46 H 4.538770 5.294657 6.183736 4.506833 3.701290 47 H 8.271936 8.666037 10.353191 8.622298 6.853584 48 H 7.011180 7.585821 8.538322 6.864736 6.119089 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618423 6.743394 0.000000 19 C 1.380333 2.780297 7.972736 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410195 4.182552 6.835414 4.137862 4.804417 22 C 6.631298 7.218488 1.368563 7.985198 8.492133 23 C 2.357799 2.379832 8.595050 1.383288 1.382094 24 C 7.887273 7.714772 1.466507 9.230672 9.083095 25 C 4.525488 4.136470 7.346406 5.119522 4.767180 26 C 9.089886 9.062523 2.502921 10.450792 10.429977 27 C 8.090214 7.498822 2.474293 9.377751 8.863231 28 C 10.281856 10.051553 3.768555 11.632731 11.428962 29 C 9.405971 8.661352 3.750444 10.674943 10.012757 30 C 10.428292 9.876634 4.258810 11.739311 11.244502 31 C 11.771076 11.091135 5.685527 13.066047 12.446840 32 H 2.762394 3.830061 4.305484 3.980386 4.796190 33 H 4.117751 4.453518 3.629606 5.440121 5.704094 34 H 2.948157 4.200930 4.649688 4.234557 5.202913 35 H 4.558817 3.782807 4.044273 5.574243 4.941246 36 H 3.382793 2.935990 5.318165 4.157748 3.786403 37 H 4.561005 4.568265 4.300985 5.514449 5.516845 38 H 3.949661 2.843541 4.894628 4.995296 4.152086 39 H 3.343195 1.079627 6.517265 3.859879 2.142566 40 H 2.146529 3.859128 8.637472 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352331 4.695378 7.064587 4.016644 5.210420 43 H 7.543616 8.250125 2.210231 8.889181 9.512177 44 H 5.393106 4.649588 8.084462 5.858513 5.161937 45 H 9.206645 9.449129 2.733179 10.574455 10.794645 46 H 7.335948 6.550521 2.659927 8.574959 7.899399 47 H 11.206658 11.074408 4.641036 12.568239 12.452112 48 H 9.748119 8.748570 4.615037 10.958711 10.061791 21 22 23 24 25 21 C 0.000000 22 C 6.793681 0.000000 23 C 4.761512 8.800716 0.000000 24 C 7.894523 2.531961 9.737674 0.000000 25 C 2.087006 7.656720 5.202832 8.120751 0.000000 26 C 8.911762 3.018311 11.033239 1.399057 9.211035 27 C 8.137183 3.764818 9.690918 1.398694 8.027265 28 C 9.994373 4.398011 12.129391 2.417511 10.091066 29 C 9.307914 4.943790 10.916964 2.418222 9.018921 30 C 10.178183 5.202450 12.081185 2.792499 10.007214 31 C 11.433153 6.605730 13.345998 4.219236 11.120101 32 H 4.767446 4.221548 4.828855 5.677499 5.908414 33 H 3.238571 3.780542 6.088446 4.659909 3.879944 34 H 2.642440 4.405274 5.187706 5.935604 4.126641 35 H 6.315751 4.845791 5.702764 4.825106 6.493841 36 H 5.972672 5.788603 4.297497 6.343653 6.424695 37 H 6.863906 4.692892 5.909927 5.329647 7.510058 38 H 3.744497 5.590034 5.041204 5.597938 3.221770 39 H 4.668553 7.182804 3.363090 7.318383 4.214507 40 H 4.589345 8.502371 2.156370 9.958999 5.817365 41 H 5.635709 9.353859 2.136957 9.740496 5.275345 42 H 1.077117 6.821533 4.895516 8.236637 3.143421 43 H 7.509626 1.076279 9.768041 2.938032 8.440504 44 H 3.127857 8.504052 5.728022 8.730840 1.077052 45 H 9.002041 2.719897 11.277075 2.156548 9.519666 46 H 7.559180 4.026800 8.790283 2.139380 7.347093 47 H 10.826397 5.056084 13.115472 3.397032 10.980868 48 H 9.680335 5.882110 11.067761 3.398028 9.178601 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799050 6.117858 8.060058 7.492223 8.367234 33 H 5.702408 5.011457 6.811494 6.242701 7.048916 34 H 6.925469 6.452594 8.162661 7.764569 8.537505 35 H 6.176669 4.575000 7.102062 5.756469 6.926049 36 H 7.653082 6.268381 8.693772 7.497657 8.629613 37 H 6.516329 5.459975 7.589801 6.700404 7.673635 38 H 6.892663 5.301035 7.758076 6.379191 7.537815 39 H 8.694725 6.924793 9.575931 7.995273 9.268759 40 H 11.122362 10.211574 12.352711 11.536071 12.546743 41 H 11.112847 9.387648 12.037054 10.457437 11.742816 42 H 9.188851 8.633533 10.350426 9.859408 10.660030 43 H 2.908901 4.307667 4.241888 5.305523 5.281800 44 H 9.823947 8.497781 10.602593 9.381641 10.402922 45 H 1.080645 3.393947 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367037 3.319212 0.000000 34 H 9.907384 2.561731 1.772711 0.000000 35 H 8.161499 3.051414 4.244657 4.686011 0.000000 36 H 9.898729 2.502800 4.719378 4.513337 1.770776 37 H 8.971003 2.478404 4.894431 4.821806 1.768307 38 H 8.710439 4.021774 2.544112 3.481984 3.453649 39 H 10.415115 4.277513 4.487888 4.651842 3.448403 40 H 13.899927 4.516052 6.118431 4.701684 6.457447 41 H 12.880659 5.765112 6.551786 6.204418 5.487493 42 H 11.961030 4.685866 3.630723 2.540687 6.707727 43 H 6.614787 5.155000 4.595938 5.165218 5.903922 44 H 11.428469 6.842704 4.767076 5.174614 7.102709 45 H 4.570366 6.834750 5.860266 6.894675 6.662714 46 H 4.584829 5.545398 4.571956 5.994334 3.685853 47 H 2.667563 8.937715 7.673559 8.976299 8.129364 48 H 2.667334 8.014712 6.761170 8.326309 5.952506 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934691 4.792290 0.000000 39 H 3.059926 4.607878 2.382196 0.000000 40 H 4.979649 6.182963 5.966931 4.938682 0.000000 41 H 4.435894 6.201012 4.706988 2.493517 4.286020 42 H 6.207197 6.988980 4.556906 5.337646 4.232764 43 H 6.830374 5.665987 6.565093 8.234284 9.340531 44 H 7.101961 8.264598 3.738746 4.570554 6.585058 45 H 7.988462 6.768098 7.382615 9.192933 11.158957 46 H 5.410699 4.805158 4.444135 5.922336 9.458667 47 H 9.688912 8.520391 8.766443 10.624751 13.251594 48 H 7.717731 7.077211 6.503500 7.978888 11.875565 41 42 43 44 45 41 H 0.000000 42 H 6.127912 0.000000 43 H 10.392733 7.468033 0.000000 44 H 5.469940 4.156116 9.291497 0.000000 45 H 11.550841 9.159771 2.245314 10.209740 0.000000 46 H 8.376787 8.114857 4.776069 7.790222 4.281943 47 H 13.082092 11.137602 4.689746 11.500008 2.448496 48 H 10.400473 10.317001 6.323672 9.433114 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900283 0.0620530 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5082115547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4683943945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3451 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3319 2916. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000713 -0.000003253 -0.000002122 2 9 0.000000405 -0.000003382 -0.000000851 3 9 0.000000102 -0.000000039 -0.000000537 4 8 -0.000000258 0.000001417 0.000000591 5 7 -0.000000424 -0.000001724 0.000002747 6 7 0.000000280 0.000000154 -0.000001441 7 7 -0.000001050 -0.000000202 0.000004052 8 7 -0.000001161 -0.000002083 0.000004965 9 7 -0.000000381 0.000004907 0.000000377 10 6 0.000000009 -0.000000245 0.000000056 11 6 0.000000505 -0.000000662 -0.000001822 12 6 -0.000000187 -0.000001802 0.000001381 13 6 0.000000064 -0.000000232 -0.000000227 14 6 0.000000600 0.000001010 -0.000003104 15 6 0.000000290 -0.000001047 -0.000001650 16 6 0.000000328 -0.000001747 -0.000000470 17 6 -0.000000132 0.000001375 0.000000151 18 6 0.000000448 -0.000000681 -0.000001197 19 6 0.000000227 -0.000001757 -0.000000664 20 6 -0.000000049 0.000001483 0.000000014 21 6 -0.000000532 -0.000002967 0.000003741 22 6 0.000000531 -0.000002441 -0.000001656 23 6 0.000000092 -0.000000088 -0.000000492 24 6 0.000000223 0.000000516 -0.000000954 25 6 -0.000000879 -0.000000654 0.000005231 26 6 0.000000256 -0.000000162 -0.000001041 27 6 -0.000000018 0.000002382 -0.000000579 28 6 0.000000050 0.000000913 -0.000000608 29 6 -0.000000216 0.000003526 -0.000000260 30 6 -0.000000120 0.000002793 -0.000000251 31 6 -0.000000297 0.000003952 0.000000098 32 1 0.000000652 -0.000001830 -0.000002397 33 1 -0.000000267 -0.000001650 0.000001663 34 1 0.000000030 -0.000003178 0.000000783 35 1 0.000000436 0.000002209 -0.000002613 36 1 0.000000616 0.000001325 -0.000003206 37 1 0.000000936 0.000000714 -0.000004435 38 1 -0.000000537 0.000001397 0.000001906 39 1 -0.000000281 0.000002595 0.000000480 40 1 0.000000406 -0.000002974 -0.000001000 41 1 -0.000000228 0.000002731 0.000000242 42 1 -0.000000448 -0.000004264 0.000003164 43 1 0.000000574 -0.000003408 -0.000001731 44 1 -0.000001430 0.000000418 0.000006236 45 1 0.000000413 -0.000001596 -0.000001379 46 1 -0.000000081 0.000002917 -0.000000553 47 1 0.000000130 0.000000393 -0.000000731 48 1 -0.000000341 0.000004942 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 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= -2.00D-11 DEPred=-1.21D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00091 0.00242 0.00340 0.00345 0.00636 Eigenvalues --- 0.00822 0.01008 0.01316 0.01418 0.01606 Eigenvalues --- 0.01755 0.01866 0.01938 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02226 0.02232 Eigenvalues --- 0.02234 0.02245 0.02257 0.02272 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02495 Eigenvalues --- 0.02531 0.02562 0.03263 0.03597 0.03983 Eigenvalues --- 0.04959 0.05167 0.05361 0.05495 0.05627 Eigenvalues --- 0.05677 0.05748 0.05998 0.06396 0.06583 Eigenvalues --- 0.07741 0.08179 0.08620 0.09293 0.12577 Eigenvalues --- 0.14729 0.15377 0.15563 0.15978 0.15984 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16020 0.16047 0.16068 0.16521 0.17252 Eigenvalues --- 0.17937 0.19764 0.20031 0.21879 0.22146 Eigenvalues --- 0.22563 0.22847 0.23135 0.23916 0.24052 Eigenvalues --- 0.24315 0.24599 0.24740 0.24981 0.25062 Eigenvalues --- 0.25224 0.25892 0.26309 0.26828 0.27417 Eigenvalues --- 0.28614 0.29437 0.29662 0.30243 0.31715 Eigenvalues --- 0.33060 0.33551 0.34445 0.34957 0.34988 Eigenvalues --- 0.35010 0.35124 0.35224 0.35480 0.35861 Eigenvalues --- 0.35932 0.35940 0.35967 0.36022 0.36060 Eigenvalues --- 0.36147 0.36308 0.36480 0.36561 0.36750 Eigenvalues --- 0.37564 0.41410 0.42281 0.42964 0.43189 Eigenvalues --- 0.43633 0.44952 0.45413 0.46330 0.46923 Eigenvalues --- 0.47142 0.47426 0.48051 0.48185 0.48419 Eigenvalues --- 0.48572 0.49532 0.49945 0.51118 0.52387 Eigenvalues --- 0.53481 0.53760 0.56056 0.57422 0.61502 Eigenvalues --- 0.65502 0.66902 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.85426043D-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: 0.52171 0.47829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000910 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 3.29451 -0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 -0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 -0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 -0.00000 0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 -0.00000 0.00000 2.05410 R27 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 -0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 -0.00000 0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 -0.00000 0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 -0.00000 0.00000 2.03546 R39 2.03387 -0.00000 -0.00000 0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 -0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 -0.00000 0.00000 -0.00000 2.61164 R46 2.04015 0.00000 0.00000 -0.00000 0.00000 2.04015 R47 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R48 2.04133 -0.00000 -0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 -0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 -0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 -0.00000 0.00000 1.56019 A2 1.86465 -0.00000 -0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 0.00000 2.09301 A4 1.91276 -0.00000 -0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 -0.00000 0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 0.00000 -0.00000 0.00000 1.79036 A8 1.79163 -0.00000 -0.00000 0.00000 -0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 0.00000 -0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 -0.00000 0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 -0.00000 -0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 0.00000 1.85399 A18 1.92353 -0.00000 -0.00000 0.00000 -0.00000 1.92353 A19 1.91300 0.00000 -0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 0.00000 -0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 -0.00000 -0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 -0.00000 0.00000 -0.00000 2.13836 A28 2.11103 0.00000 -0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 -0.00000 0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 0.00000 -0.00000 0.00000 1.90166 A34 1.89806 0.00000 -0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 -0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 -0.00000 0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 -0.00000 0.00000 2.11719 A38 2.17915 0.00000 -0.00000 0.00000 -0.00000 2.17915 A39 2.07530 0.00000 0.00000 -0.00000 0.00000 2.07530 A40 2.04811 0.00000 -0.00000 0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 -0.00000 0.00000 -0.00000 2.15975 A42 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 -0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 0.00000 -0.00000 0.00000 0.00000 2.09414 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 -0.00000 -0.00000 0.00000 -0.00000 2.07545 A47 2.20772 0.00000 0.00000 -0.00000 0.00000 2.20772 A48 2.04401 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A54 1.92603 -0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21582 0.00000 -0.00000 0.00000 -0.00000 2.21582 A57 1.92423 -0.00000 -0.00000 -0.00000 -0.00000 1.92423 A58 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A59 2.25141 -0.00000 -0.00000 0.00000 -0.00000 2.25141 A60 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 0.00000 2.12417 A64 2.08428 -0.00000 -0.00000 -0.00000 -0.00000 2.08428 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 -0.00000 -0.00000 0.00000 -0.00000 2.15624 A69 2.10855 0.00000 -0.00000 0.00000 -0.00000 2.10855 A70 2.09962 0.00000 -0.00000 0.00000 -0.00000 2.09962 A71 2.07501 -0.00000 0.00000 -0.00000 0.00000 2.07501 A72 2.10893 0.00000 -0.00000 0.00000 -0.00000 2.10893 A73 2.07350 0.00000 -0.00000 0.00000 -0.00000 2.07350 A74 2.10076 -0.00000 0.00000 -0.00000 0.00000 2.10076 A75 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A77 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A78 2.09002 -0.00000 -0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A82 2.09416 0.00000 -0.00000 0.00000 -0.00000 2.09416 A83 2.09536 -0.00000 -0.00000 0.00000 -0.00000 2.09536 A84 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00565 -0.00000 -0.00000 0.00000 0.00000 0.00565 D2 -3.13038 -0.00000 -0.00000 -0.00000 -0.00000 -3.13038 D3 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D4 3.13774 0.00000 -0.00000 0.00000 -0.00000 3.13774 D5 -2.88859 -0.00000 -0.00000 -0.00000 -0.00000 -2.88859 D6 -0.81164 0.00000 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D114 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00130 D121 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.922969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565441 2.600272 2 9 0 -3.557373 -0.953327 1.730687 3 9 0 -6.923467 -0.956985 -1.511538 4 8 0 -0.782680 0.321581 -1.211028 5 7 0 -2.189127 1.986010 0.814483 6 7 0 1.564809 -1.041868 0.234377 7 7 0 -1.981137 2.728950 -0.293571 8 7 0 -3.804603 3.455127 0.809647 9 7 0 8.665377 0.763598 -1.745536 10 6 0 -1.503740 -0.182142 -0.113740 11 6 0 -0.863225 -1.543663 0.272796 12 6 0 -1.379969 0.813900 1.058793 13 6 0 -2.968528 -0.394370 -0.486966 14 6 0 -0.774294 -2.471375 -0.935580 15 6 0 0.493063 -1.361744 0.887425 16 6 0 -3.929557 -0.772201 0.443526 17 6 0 -3.407222 -0.214685 -1.795966 18 6 0 2.657879 -0.933071 1.062676 19 6 0 -5.260599 -0.967926 0.134753 20 6 0 -4.734063 -0.400651 -2.159112 21 6 0 -3.284884 2.422190 1.448356 22 6 0 2.398486 -1.180456 2.383463 23 6 0 -5.637341 -0.774460 -1.182107 24 6 0 3.955110 -0.572921 0.481189 25 6 0 -2.974969 3.596998 -0.248515 26 6 0 5.120974 -0.531347 1.253453 27 6 0 4.035317 -0.262244 -0.880204 28 6 0 6.332760 -0.187268 0.687125 29 6 0 5.242432 0.082466 -1.458157 30 6 0 6.399870 0.122163 -0.675554 31 6 0 7.649663 0.476203 -1.265686 32 1 0 -1.516932 -1.985104 1.025701 33 1 0 -0.337449 1.115228 1.143701 34 1 0 -1.704102 0.377403 1.998321 35 1 0 -0.100699 -2.048322 -1.676411 36 1 0 -1.755733 -2.607411 -1.386708 37 1 0 -0.394014 -3.445173 -0.632533 38 1 0 -1.025549 1.257995 -1.301426 39 1 0 -2.679311 0.072201 -2.539899 40 1 0 -5.971862 -1.256623 0.892873 41 1 0 -5.067171 -0.260385 -3.176404 42 1 0 -3.652530 1.968788 2.353588 43 1 0 3.073158 -1.159000 3.221755 44 1 0 -3.096800 4.356204 -1.002706 45 1 0 5.086764 -0.774268 2.305885 46 1 0 3.134937 -0.294564 -1.475027 47 1 0 7.228195 -0.158831 1.290677 48 1 0 5.295613 0.321636 -2.510368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432939 0.000000 3 F 8.723522 4.673610 0.000000 4 O 4.519303 4.240047 6.279674 0.000000 5 N 4.941411 3.369159 6.040329 2.975082 0.000000 6 N 2.557700 5.336997 8.666387 3.075532 4.857634 7 N 5.852698 4.487906 6.284599 2.841383 1.350186 8 N 7.008678 4.510422 5.880642 4.799402 2.183596 9 N 9.328720 12.822932 15.685255 9.473482 11.219102 10 C 3.786986 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119675 6.344649 2.384818 3.809204 12 C 3.543683 2.883682 6.361840 2.398171 1.445084 13 C 4.970019 2.361601 4.124055 2.411386 2.822666 14 C 3.954066 4.142340 6.359044 2.806518 4.993272 15 C 1.743381 4.157395 7.805368 2.977349 4.290329 16 C 5.209873 1.352077 3.580491 3.719777 3.282443 17 C 6.196913 3.606303 3.604981 2.741888 3.625087 18 C 2.533555 6.251081 9.921157 4.310607 5.663577 19 C 6.520470 2.334137 2.339984 4.850331 4.315288 20 C 7.351253 4.101291 2.349969 4.127215 4.584225 21 C 5.785944 3.398246 5.780924 4.212590 1.338929 22 C 1.710414 5.995828 10.105433 5.029543 5.790889 23 C 7.461948 3.583662 1.340134 4.976934 4.847345 24 C 3.971548 7.625179 11.066251 5.109832 6.664147 25 C 6.972295 4.996188 6.158297 4.057206 2.083937 26 C 4.692822 8.701697 12.365068 6.454013 7.743859 27 C 4.962945 8.058740 10.998918 4.864503 6.831568 28 C 6.063826 9.974498 13.459352 7.381829 8.795563 29 C 6.277199 9.416909 12.210341 6.034918 8.001028 30 C 6.748621 10.300164 13.393086 7.205244 8.914315 31 C 8.171461 11.688433 14.645497 8.433937 10.168992 32 H 2.788694 2.392691 6.060135 3.295888 4.033139 33 H 3.237547 3.871871 7.397297 2.524452 2.072525 34 H 3.184430 2.297191 6.429734 3.339470 2.055320 35 H 4.386377 4.975534 6.911467 2.509606 5.180920 36 H 4.820892 3.962329 5.426321 3.091389 5.112004 37 H 3.909518 4.669148 7.042548 3.830686 5.900342 38 H 5.131653 4.527007 6.303628 0.971611 2.522101 39 H 6.390370 4.478907 4.486603 2.329227 3.892920 40 H 6.938437 2.573650 2.603177 5.817623 4.982961 41 H 8.298648 5.180656 2.588989 4.749552 5.408938 42 H 5.647989 2.989283 5.847937 4.863725 2.123838 43 H 2.442646 6.799230 11.062431 6.058810 6.586174 44 H 7.925616 5.989548 6.567517 4.655828 3.121516 45 H 4.421965 8.665104 12.603641 6.929642 7.923510 46 H 4.891790 7.449670 10.080259 3.974551 6.228044 47 H 6.760978 10.823738 14.448494 8.406155 9.670215 48 H 7.097714 9.898861 12.326332 6.215620 8.357399 6 7 8 9 10 6 N 0.000000 7 N 5.203031 0.000000 8 N 7.027410 2.251544 0.000000 9 N 7.589323 10.923327 13.010522 0.000000 10 C 3.205667 2.955454 4.401858 10.342539 0.000000 11 C 2.479642 4.452608 5.824759 10.009564 1.553514 12 C 3.577045 2.420270 3.594024 10.429562 1.543455 13 C 4.635810 3.281382 4.147150 11.758938 1.526415 14 C 2.980553 5.376991 6.881281 10.011417 2.539311 15 C 1.295157 4.924448 6.455868 8.845127 2.526066 16 C 5.504954 4.074029 4.244993 12.875676 2.557989 17 C 5.433932 3.599430 4.518258 12.112275 2.540509 18 C 1.375761 6.063850 7.815625 6.845054 4.389410 19 C 6.826535 4.960365 4.705189 14.158618 3.846192 20 C 6.768732 4.566536 4.954237 13.456281 3.829658 21 C 6.082184 2.197309 1.320990 12.480409 3.520678 22 C 2.309284 6.452214 7.902142 7.752542 4.739200 23 C 7.344992 5.141129 5.021496 14.396208 4.310326 24 C 2.448339 6.836785 8.749069 5.378773 5.505060 25 C 6.508597 1.320317 1.352083 12.073395 4.057657 26 C 3.734362 7.966354 9.785442 4.820125 6.773329 27 C 2.820197 6.744561 8.839615 4.820644 5.592408 28 C 4.865047 8.864930 10.772567 3.501868 7.877318 29 C 4.201632 7.780752 9.917996 3.501867 6.883917 30 C 5.055765 8.785360 10.837240 2.586275 7.929394 31 C 6.448269 9.938420 12.015873 1.159537 9.249063 32 H 3.318586 4.917140 5.905611 10.904794 2.132879 33 H 3.016374 2.715062 4.196175 9.461617 2.150480 34 H 3.976381 3.295344 3.911194 11.031396 2.194093 35 H 2.727266 5.317013 7.084304 9.206289 2.809465 36 H 4.013084 5.451835 6.765812 10.958649 2.750613 37 H 3.219379 6.383859 7.831101 10.051124 3.485399 38 H 3.789197 2.023025 4.123974 9.713687 1.926982 39 H 5.191369 3.548486 4.891823 11.393463 2.707934 40 H 7.568431 5.763534 5.186958 15.009705 4.704455 41 H 7.498487 5.174017 5.593542 13.844811 4.699369 42 H 6.385587 3.221622 2.148507 13.037873 3.915547 43 H 3.348621 7.281454 8.626241 7.722906 5.746979 44 H 7.238795 2.096552 2.144189 12.321015 4.891287 45 H 4.094743 8.305717 9.959062 5.620099 7.045561 46 H 2.438407 6.059017 8.212012 5.637256 4.835603 47 H 5.828332 9.780640 11.619583 3.483526 8.844185 48 H 4.828216 7.978750 10.181120 3.483620 7.226950 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054484 0.000000 15 C 1.500127 2.875942 3.848035 2.482101 0.000000 16 C 3.166495 3.065072 1.390018 3.839898 4.483768 17 C 3.538061 3.649300 1.392199 3.572845 4.871196 18 C 3.659906 4.399562 5.860721 4.259017 2.213798 19 C 4.437051 4.368986 2.443172 4.851072 5.816032 20 C 4.712116 4.804164 2.431713 4.633001 6.126005 21 C 4.793158 2.523303 3.431991 5.994431 5.376401 22 C 3.901999 4.473134 6.136948 4.769597 2.429327 23 C 5.049812 5.066531 2.783928 5.156503 6.496901 24 C 4.919565 5.542559 6.993280 5.289483 3.573939 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147936 6.641524 8.275740 6.581015 4.716047 27 C 5.192991 5.851762 7.016120 5.292984 4.108646 28 C 7.334418 7.786313 9.377385 7.639407 5.959998 29 C 6.551302 7.122236 8.281936 6.557148 5.490356 30 C 7.511784 8.000773 9.384523 7.633000 6.287707 31 C 8.883470 9.330139 10.682241 8.930858 7.696158 32 H 1.090444 2.802548 2.631678 2.152811 2.108976 33 H 2.846861 1.088511 3.443913 4.168689 2.625036 34 H 2.715696 1.085497 2.893278 4.193789 3.014342 35 H 2.153030 4.160552 3.517782 1.086985 2.719779 36 H 2.163812 4.222208 2.679171 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727243 38 H 3.217734 2.427647 2.677466 3.755686 3.736346 39 H 3.717585 3.897306 2.125057 3.559875 4.885356 40 H 5.154130 5.039848 3.415765 5.642125 6.465782 41 H 5.587212 5.717206 3.413990 5.323398 6.974518 42 H 4.944413 2.859159 3.757807 6.230403 5.516159 43 H 4.933502 5.329266 7.130305 5.814521 3.485268 44 H 6.436163 4.443558 4.780209 7.212100 7.011037 45 H 6.334650 6.774670 8.534171 6.909361 4.843474 46 H 4.538770 5.294649 6.183729 4.506839 3.701290 47 H 8.271936 8.666052 10.353195 8.622291 6.853584 48 H 7.011179 7.585818 8.538317 6.864739 6.119089 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618425 6.743394 0.000000 19 C 1.380333 2.780297 7.972738 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410194 4.182548 6.835420 4.137860 4.804413 22 C 6.631301 7.218489 1.368563 7.985201 8.492134 23 C 2.357799 2.379832 8.595051 1.383288 1.382094 24 C 7.887275 7.714771 1.466507 9.230673 9.083093 25 C 4.525490 4.136469 7.346409 5.119523 4.767178 26 C 9.089890 9.062525 2.502921 10.450796 10.429978 27 C 8.090212 7.498817 2.474293 9.377748 8.863226 28 C 10.281860 10.051554 3.768555 11.632734 11.428962 29 C 9.405969 8.661347 3.750444 10.674940 10.012752 30 C 10.428293 9.876631 4.258809 11.739311 11.244499 31 C 11.771077 11.091132 5.685527 13.066047 12.446836 32 H 2.762394 3.830063 4.305484 3.980387 4.796192 33 H 4.117751 4.453517 3.629612 5.440121 5.704094 34 H 2.948157 4.200929 4.649694 4.234556 5.202911 35 H 4.558813 3.782805 4.044272 5.574239 4.941243 36 H 3.382789 2.935991 5.318164 4.157744 3.786402 37 H 4.561003 4.568265 4.300982 5.514447 5.516845 38 H 3.949661 2.843540 4.894629 4.995296 4.152085 39 H 3.343195 1.079627 6.517264 3.859880 2.142566 40 H 2.146529 3.859128 8.637474 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352327 4.695373 7.064595 4.016640 5.210414 43 H 7.543619 8.250126 2.210231 8.889184 9.512178 44 H 5.393108 4.649587 8.084464 5.858515 5.161936 45 H 9.206651 9.449132 2.733179 10.574461 10.794648 46 H 7.335943 6.550513 2.659927 8.574953 7.899391 47 H 11.206664 11.074410 4.641036 12.568244 12.452113 48 H 9.748115 8.748562 4.615037 10.958706 10.061783 21 22 23 24 25 21 C 0.000000 22 C 6.793687 0.000000 23 C 4.761509 8.800718 0.000000 24 C 7.894531 2.531961 9.737674 0.000000 25 C 2.087006 7.656722 5.202832 8.120756 0.000000 26 C 8.911780 3.018312 11.033241 1.399057 9.211049 27 C 8.137182 3.764818 9.690914 1.398694 8.027259 28 C 9.994390 4.398011 12.129392 2.417511 10.091081 29 C 9.307914 4.943789 10.916959 2.418222 9.018917 30 C 10.178192 5.202450 12.081183 2.792499 10.007220 31 C 11.433163 6.605730 13.345996 4.219236 11.120108 32 H 4.767445 4.221548 4.828856 5.677499 5.908414 33 H 3.238571 3.780544 6.088445 4.659917 3.879944 34 H 2.642440 4.405279 5.187705 5.935612 4.126641 35 H 6.315750 4.845791 5.702760 4.825104 6.493840 36 H 5.972669 5.788603 4.297494 6.343652 6.424695 37 H 6.863904 4.692891 5.909925 5.329643 7.510058 38 H 3.744496 5.590033 5.041204 5.597940 3.221769 39 H 4.668548 7.182804 3.363090 7.318381 4.214504 40 H 4.589344 8.502375 2.156370 9.959001 5.817368 41 H 5.635704 9.353859 2.136957 9.740494 5.275343 42 H 1.077117 6.821541 4.895510 8.236646 3.143421 43 H 7.509632 1.076279 9.768043 2.938032 8.440505 44 H 3.127857 8.504053 5.728023 8.730844 1.077052 45 H 9.002066 2.719898 11.277079 2.156547 9.519688 46 H 7.559168 4.026799 8.790277 2.139380 7.347077 47 H 10.826420 5.056084 13.115475 3.397032 10.980888 48 H 9.680329 5.882109 11.067755 3.398028 9.178589 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421530 0.000000 30 C 2.404937 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799050 6.117858 8.060057 7.492223 8.367234 33 H 5.702423 5.011457 6.811508 6.242703 7.048924 34 H 6.925483 6.452595 8.162674 7.764572 8.537513 35 H 6.176665 4.575002 7.102057 5.756470 6.926046 36 H 7.653077 6.268382 8.693768 7.497657 8.629611 37 H 6.516320 5.459977 7.589792 6.700405 7.673631 38 H 6.892670 5.301030 7.758082 6.379187 7.537817 39 H 8.694725 6.924787 9.575930 7.995267 9.268755 40 H 11.122367 10.211572 12.352715 11.536069 12.546743 41 H 11.112846 9.387642 12.037052 10.457430 11.742812 42 H 9.188870 8.633534 10.350444 9.859410 10.660041 43 H 2.908902 4.307666 4.241889 5.305523 5.281800 44 H 9.823961 8.497774 10.602607 9.381635 10.402927 45 H 1.080645 3.393947 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152009 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367045 3.319211 0.000000 34 H 9.907392 2.561730 1.772711 0.000000 35 H 8.161496 3.051414 4.244660 4.686012 0.000000 36 H 9.898727 2.502800 4.719379 4.513336 1.770776 37 H 8.970998 2.478404 4.894432 4.821806 1.768307 38 H 8.710441 4.021774 2.544113 3.481984 3.453650 39 H 10.415111 4.277515 4.487888 4.651841 3.448402 40 H 13.899928 4.516052 6.118432 4.701684 6.457443 41 H 12.880655 5.765114 6.551785 6.204417 5.487490 42 H 11.961041 4.685864 3.630724 2.540687 6.707725 43 H 6.614787 5.155000 4.595939 5.165224 5.903922 44 H 11.428474 6.842705 4.767075 5.174614 7.102708 45 H 4.570366 6.834749 5.860285 6.894694 6.662707 46 H 4.584829 5.545399 4.571948 5.994329 3.685859 47 H 2.667563 8.937714 7.673577 8.976315 8.129358 48 H 2.667334 8.014712 6.761168 8.326308 5.952509 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934692 4.792290 0.000000 39 H 3.059930 4.607879 2.382195 0.000000 40 H 4.979644 6.182960 5.966931 4.938683 0.000000 41 H 4.435895 6.201012 4.706987 2.493517 4.286020 42 H 6.207193 6.988978 4.556905 5.337640 4.232760 43 H 6.830374 5.665987 6.565092 8.234283 9.340536 44 H 7.101961 8.264597 3.738745 4.570551 6.585061 45 H 7.988455 6.768084 7.382625 9.192935 11.158964 46 H 5.410704 4.805167 4.444122 5.922326 9.458662 47 H 9.688906 8.520378 8.766452 10.624752 13.251599 48 H 7.717734 7.077215 6.503491 7.978879 11.875561 41 42 43 44 45 41 H 0.000000 42 H 6.127905 0.000000 43 H 10.392733 7.468042 0.000000 44 H 5.469938 4.156116 9.291497 0.000000 45 H 11.550842 9.159797 2.245316 10.209761 0.000000 46 H 8.376779 8.114848 4.776068 7.790204 4.281943 47 H 13.082092 11.137626 4.689747 11.500028 2.448497 48 H 10.400464 10.316998 6.323672 9.433100 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900282 0.0620530 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5081108136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4682936519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1457 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000688 -0.000003248 -0.000002085 2 9 0.000000397 -0.000003366 -0.000000848 3 9 0.000000108 -0.000000039 -0.000000536 4 8 -0.000000227 0.000001406 0.000000636 5 7 -0.000000467 -0.000001712 0.000002864 6 7 0.000000262 0.000000164 -0.000001432 7 7 -0.000000964 -0.000000215 0.000004020 8 7 -0.000001004 -0.000002078 0.000005073 9 7 -0.000000345 0.000004927 0.000000363 10 6 -0.000000002 -0.000000307 0.000000033 11 6 0.000000468 -0.000000602 -0.000001830 12 6 -0.000000197 -0.000001811 0.000001360 13 6 0.000000025 -0.000000240 -0.000000167 14 6 0.000000618 0.000001007 -0.000003097 15 6 0.000000385 -0.000001089 -0.000001701 16 6 0.000000288 -0.000001768 -0.000000527 17 6 -0.000000122 0.000001374 0.000000163 18 6 0.000000382 -0.000000637 -0.000001268 19 6 0.000000259 -0.000001744 -0.000000677 20 6 -0.000000077 0.000001478 0.000000012 21 6 -0.000000584 -0.000002999 0.000003701 22 6 0.000000527 -0.000002499 -0.000001640 23 6 0.000000088 -0.000000084 -0.000000449 24 6 0.000000200 0.000000529 -0.000000983 25 6 -0.000001048 -0.000000640 0.000005152 26 6 0.000000295 -0.000000155 -0.000001033 27 6 0.000000004 0.000002377 -0.000000608 28 6 0.000000087 0.000000977 -0.000000760 29 6 -0.000000095 0.000003502 -0.000000182 30 6 -0.000000051 0.000002818 -0.000000290 31 6 -0.000000524 0.000003875 0.000000208 32 1 0.000000659 -0.000001820 -0.000002398 33 1 -0.000000275 -0.000001633 0.000001653 34 1 0.000000041 -0.000003185 0.000000782 35 1 0.000000438 0.000002207 -0.000002609 36 1 0.000000622 0.000001328 -0.000003199 37 1 0.000000938 0.000000719 -0.000004438 38 1 -0.000000507 0.000001417 0.000001900 39 1 -0.000000284 0.000002580 0.000000470 40 1 0.000000412 -0.000002967 -0.000001013 41 1 -0.000000232 0.000002732 0.000000232 42 1 -0.000000421 -0.000004243 0.000003127 43 1 0.000000592 -0.000003401 -0.000001702 44 1 -0.000001419 0.000000422 0.000006228 45 1 0.000000399 -0.000001574 -0.000001349 46 1 -0.000000086 0.000002886 -0.000000549 47 1 0.000000102 0.000000420 -0.000000722 48 1 -0.000000354 0.000004910 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001833 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 0.000000028 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= 7.73D-12 DEPred=-5.92D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00092 0.00237 0.00353 0.00371 0.00613 Eigenvalues --- 0.00824 0.01006 0.01329 0.01401 0.01606 Eigenvalues --- 0.01748 0.01866 0.01944 0.02114 0.02121 Eigenvalues --- 0.02180 0.02188 0.02205 0.02226 0.02233 Eigenvalues --- 0.02235 0.02245 0.02257 0.02269 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02498 Eigenvalues --- 0.02531 0.02560 0.03274 0.03588 0.04045 Eigenvalues --- 0.04956 0.05164 0.05386 0.05481 0.05629 Eigenvalues --- 0.05676 0.05751 0.05996 0.06392 0.06588 Eigenvalues --- 0.07719 0.08240 0.08588 0.09350 0.12563 Eigenvalues --- 0.14847 0.15426 0.15557 0.15974 0.15992 Eigenvalues --- 0.15997 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16019 0.16046 0.16074 0.16493 0.17301 Eigenvalues --- 0.18026 0.19715 0.20300 0.21989 0.22179 Eigenvalues --- 0.22795 0.22857 0.23156 0.23997 0.24042 Eigenvalues --- 0.24305 0.24617 0.24746 0.24984 0.25060 Eigenvalues --- 0.25231 0.25881 0.26331 0.26843 0.27641 Eigenvalues --- 0.28644 0.29449 0.29714 0.30443 0.31863 Eigenvalues --- 0.33053 0.33616 0.34509 0.34964 0.34991 Eigenvalues --- 0.35014 0.35150 0.35238 0.35541 0.35877 Eigenvalues --- 0.35931 0.35940 0.35972 0.36024 0.36058 Eigenvalues --- 0.36147 0.36313 0.36470 0.36552 0.36738 Eigenvalues --- 0.37753 0.41502 0.42320 0.42965 0.43248 Eigenvalues --- 0.43685 0.44980 0.45613 0.46299 0.46964 Eigenvalues --- 0.47097 0.47434 0.47976 0.48205 0.48433 Eigenvalues --- 0.48568 0.49541 0.50035 0.51134 0.52547 Eigenvalues --- 0.53475 0.53779 0.56096 0.57459 0.61840 Eigenvalues --- 0.65495 0.66864 1.28430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.16358675D-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=F Rises=F RFO-DIIS coefs: 0.89288 0.10712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001823 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 -0.00000 -0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 -0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 -0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 -0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.521755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746121 -1.565472 2.600264 2 9 0 -3.557368 -0.953312 1.730693 3 9 0 -6.923477 -0.956971 -1.511517 4 8 0 -0.782682 0.321564 -1.211042 5 7 0 -2.189109 1.986009 0.814471 6 7 0 1.564804 -1.041874 0.234375 7 7 0 -1.981126 2.728940 -0.293589 8 7 0 -3.804572 3.455140 0.809646 9 7 0 8.665365 0.763642 -1.745517 10 6 0 -1.503738 -0.182151 -0.113749 11 6 0 -0.863230 -1.543673 0.272790 12 6 0 -1.379956 0.813895 1.058781 13 6 0 -2.968530 -0.394372 -0.486966 14 6 0 -0.774301 -2.471388 -0.935585 15 6 0 0.493059 -1.361759 0.887419 16 6 0 -3.929557 -0.772192 0.443533 17 6 0 -3.407228 -0.214695 -1.795966 18 6 0 2.657875 -0.933083 1.062675 19 6 0 -5.260601 -0.967910 0.134767 20 6 0 -4.734072 -0.400656 -2.159105 21 6 0 -3.284855 2.422202 1.448355 22 6 0 2.398481 -1.180482 2.383460 23 6 0 -5.637348 -0.774451 -1.182094 24 6 0 3.955104 -0.572922 0.481192 25 6 0 -2.974950 3.596997 -0.248528 26 6 0 5.120967 -0.531346 1.253458 27 6 0 4.035311 -0.262236 -0.880200 28 6 0 6.332752 -0.187256 0.687133 29 6 0 5.242425 0.082485 -1.458149 30 6 0 6.399862 0.122184 -0.675543 31 6 0 7.649652 0.476236 -1.265672 32 1 0 -1.516938 -1.985111 1.025696 33 1 0 -0.337433 1.115217 1.143681 34 1 0 -1.704086 0.377403 1.998313 35 1 0 -0.100702 -2.048340 -1.676415 36 1 0 -1.755740 -2.607419 -1.386714 37 1 0 -0.394027 -3.445188 -0.632535 38 1 0 -1.025547 1.257979 -1.301443 39 1 0 -2.679319 0.072182 -2.539904 40 1 0 -5.971862 -1.256598 0.892892 41 1 0 -5.067183 -0.260395 -3.176396 42 1 0 -3.652494 1.968807 2.353593 43 1 0 3.073154 -1.159032 3.221752 44 1 0 -3.096782 4.356200 -1.002721 45 1 0 5.086757 -0.774273 2.305888 46 1 0 3.134932 -0.294558 -1.475023 47 1 0 7.228185 -0.158817 1.290686 48 1 0 5.295606 0.321663 -2.510357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432934 0.000000 3 F 8.723517 4.673610 0.000000 4 O 4.519314 4.240047 6.279674 0.000000 5 N 4.941421 3.369154 6.040330 2.975083 0.000000 6 N 2.557700 5.336989 8.666387 3.075530 4.857618 7 N 5.852712 4.487899 6.284594 2.841382 1.350186 8 N 7.008685 4.510420 5.880653 4.799406 2.183596 9 N 9.328720 12.822915 15.685256 9.473472 11.219061 10 C 3.786992 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543693 2.883679 6.361841 2.398171 1.445084 13 C 4.970020 2.361600 4.124055 2.411386 2.822667 14 C 3.954061 4.142349 6.359050 2.806516 4.993272 15 C 1.743381 4.157391 7.805367 2.977353 4.290325 16 C 5.209870 1.352076 3.580492 3.719777 3.282442 17 C 6.196914 3.606302 3.604982 2.741888 3.625092 18 C 2.533555 6.251071 9.921156 4.310610 5.663563 19 C 6.520465 2.334137 2.339984 4.850330 4.315286 20 C 7.351252 4.101291 2.349969 4.127215 4.584229 21 C 5.785949 3.398245 5.780935 4.212593 1.338929 22 C 1.710414 5.995819 10.105429 5.029551 5.790887 23 C 7.461945 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625167 11.066250 5.109831 6.664124 25 C 6.972307 4.996182 6.158297 4.057207 2.083937 26 C 4.692822 8.701683 12.365066 6.454013 7.743836 27 C 4.962945 8.058729 10.998920 4.864497 6.831538 28 C 6.063826 9.974483 13.459350 7.381826 8.795533 29 C 6.277199 9.416896 12.210343 6.034909 8.000994 30 C 6.748621 10.300149 13.393087 7.205237 8.914281 31 C 8.171461 11.688417 14.645498 8.433929 10.168954 32 H 2.788691 2.392694 6.060130 3.295888 4.033140 33 H 3.237563 3.871869 7.397297 2.524451 2.072525 34 H 3.184434 2.297189 6.429736 3.339470 2.055320 35 H 4.386372 4.975541 6.911479 2.509604 5.180920 36 H 4.820888 3.962343 5.426330 3.091382 5.112006 37 H 3.909509 4.669156 7.042552 3.830684 5.900342 38 H 5.131667 4.527004 6.303626 0.971611 2.522102 39 H 6.390374 4.478907 4.486603 2.329227 3.892926 40 H 6.938431 2.573651 2.603177 5.817622 4.982958 41 H 8.298646 5.180656 2.588989 4.749552 5.408943 42 H 5.647990 2.989286 5.847955 4.863729 2.123838 43 H 2.442646 6.799220 11.062427 6.058819 6.586174 44 H 7.925629 5.989541 6.567515 4.655829 3.121516 45 H 4.421965 8.665090 12.603637 6.929644 7.923491 46 H 4.891790 7.449661 10.080263 3.974542 6.228015 47 H 6.760978 10.823723 14.448492 8.406152 9.670185 48 H 7.097714 9.898849 12.326336 6.215609 8.357361 6 7 8 9 10 6 N 0.000000 7 N 5.203019 0.000000 8 N 7.027395 2.251544 0.000000 9 N 7.589323 10.923289 13.010471 0.000000 10 C 3.205662 2.955452 4.401861 10.342526 0.000000 11 C 2.479642 4.452607 5.824761 10.009565 1.553514 12 C 3.577029 2.420270 3.594024 10.429530 1.543455 13 C 4.635807 3.281378 4.147157 11.758931 1.526415 14 C 2.980559 5.376988 6.881287 10.011429 2.539311 15 C 1.295157 4.924448 6.455865 8.845127 2.526066 16 C 5.504950 4.074022 4.244996 12.875666 2.557989 17 C 5.433931 3.599430 4.518272 12.112274 2.540509 18 C 1.375761 6.063843 7.815609 6.845054 4.389407 19 C 6.826533 4.960358 4.705194 14.158611 3.846192 20 C 6.768733 4.566534 4.954252 13.456283 3.829658 21 C 6.082167 2.197309 1.320991 12.480360 3.520682 22 C 2.309284 6.452219 7.902136 7.752541 4.739202 23 C 7.344991 5.141124 5.021507 14.396207 4.310326 24 C 2.448339 6.836768 8.749042 5.378773 5.505053 25 C 6.508585 1.320317 1.352083 12.073351 4.057658 26 C 3.734362 7.966338 9.785412 4.820125 6.773323 27 C 2.820197 6.744535 8.839583 4.820644 5.592399 28 C 4.865047 8.864907 10.772530 3.501868 7.877310 29 C 4.201632 7.780720 9.917956 3.501867 6.883906 30 C 5.055765 8.785329 10.837198 2.586275 7.929383 31 C 6.448269 9.938385 12.015826 1.159537 9.249051 32 H 3.318587 4.917139 5.905614 10.904795 2.132878 33 H 3.016353 2.715064 4.196174 9.461577 2.150479 34 H 3.976363 3.295344 3.911194 11.031362 2.194093 35 H 2.727271 5.317011 7.084310 9.206299 2.809466 36 H 4.013088 5.451830 6.765821 10.958660 2.750612 37 H 3.219390 6.383857 7.831106 10.051148 3.485399 38 H 3.789193 2.023024 4.123978 9.713668 1.926982 39 H 5.191371 3.548488 4.891838 11.393464 2.707934 40 H 7.568428 5.763526 5.186959 15.009697 4.704455 41 H 7.498489 5.174017 5.593560 13.844817 4.699369 42 H 6.385569 3.221622 2.148508 13.037821 3.915552 43 H 3.348621 7.281462 8.626237 7.722905 5.746982 44 H 7.238784 2.096552 2.144189 12.320971 4.891287 45 H 4.094743 8.305706 9.959037 5.620098 7.045557 46 H 2.438406 6.058991 8.211983 5.637255 4.835593 47 H 5.828333 9.780617 11.619544 3.483526 8.844177 48 H 4.828216 7.978713 10.181078 3.483619 7.226938 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054487 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839905 4.483766 17 C 3.538059 3.649302 1.392199 3.572845 4.871196 18 C 3.659906 4.399548 5.860719 4.259020 2.213798 19 C 4.437052 4.368985 2.443172 4.851081 5.816030 20 C 4.712114 4.804166 2.431713 4.633003 6.126004 21 C 4.793160 2.523303 3.431999 5.994437 5.376396 22 C 3.901998 4.473131 6.136947 4.769596 2.429327 23 C 5.049812 5.066532 2.783928 5.156509 6.496900 24 C 4.919566 5.542538 6.993276 5.289490 3.573939 25 C 5.581901 3.463916 3.998490 6.491548 6.156843 26 C 6.147936 6.641503 8.275735 6.581022 4.716047 27 C 5.192992 5.851736 7.016115 5.292994 4.108646 28 C 7.334418 7.786288 9.377379 7.639415 5.959998 29 C 6.551302 7.122207 8.281930 6.557159 5.490356 30 C 7.511785 8.000744 9.384516 7.633010 6.287707 31 C 8.883471 9.330108 10.682234 8.930870 7.696158 32 H 1.090444 2.802551 2.631675 2.152811 2.108975 33 H 2.846860 1.088511 3.443913 4.168685 2.625032 34 H 2.715696 1.085498 2.893280 4.193789 3.014335 35 H 2.153030 4.160550 3.517788 1.086985 2.719778 36 H 2.163812 4.222208 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677465 3.755683 3.736350 39 H 3.717582 3.897308 2.125057 3.559871 4.885357 40 H 5.154131 5.039847 3.415765 5.642135 6.465779 41 H 5.587210 5.717208 3.413990 5.323398 6.974518 42 H 4.944417 2.859159 3.757819 6.230411 5.516153 43 H 4.933501 5.329266 7.130304 5.814519 3.485268 44 H 6.436163 4.443558 4.780208 7.212100 7.011037 45 H 6.334651 6.774653 8.534167 6.909366 4.843475 46 H 4.538770 5.294624 6.183725 4.506848 3.701289 47 H 8.271936 8.666028 10.353189 8.622300 6.853584 48 H 7.011180 7.585787 8.538311 6.864751 6.119089 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743395 0.000000 19 C 1.380333 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410199 4.182561 6.835402 4.137867 4.804427 22 C 6.631296 7.218490 1.368563 7.985195 8.492134 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887268 7.714771 1.466507 9.230668 9.083095 25 C 4.525486 4.136475 7.346399 5.119520 4.767184 26 C 9.089882 9.062525 2.502921 10.450790 10.429978 27 C 8.090206 7.498818 2.474293 9.377745 8.863229 28 C 10.281851 10.051553 3.768555 11.632727 11.428962 29 C 9.405962 8.661347 3.750444 10.674936 10.012754 30 C 10.428285 9.876631 4.258809 11.739305 11.244500 31 C 11.771067 11.091131 5.685527 13.066040 12.446838 32 H 2.762393 3.830057 4.305484 3.980385 4.796186 33 H 4.117751 4.453519 3.629595 5.440120 5.704095 34 H 2.948157 4.200931 4.649676 4.234557 5.202914 35 H 4.558823 3.782811 4.044275 5.574250 4.941252 36 H 3.382801 2.935988 5.318167 4.157757 3.786403 37 H 4.561009 4.568263 4.300990 5.514453 5.516845 38 H 3.949659 2.843540 4.894630 4.995293 4.152084 39 H 3.343195 1.079627 6.517267 3.859879 2.142566 40 H 2.146529 3.859128 8.637468 1.078883 3.402859 41 H 3.828840 2.159428 8.837350 3.391428 1.079591 42 H 3.352338 4.695389 7.064573 4.016653 5.210433 43 H 7.543613 8.250127 2.210231 8.889177 9.512178 44 H 5.393103 4.649591 8.084457 5.858509 5.161939 45 H 9.206643 9.449132 2.733179 10.574454 10.794648 46 H 7.335938 6.550514 2.659927 8.574951 7.899395 47 H 11.206654 11.074409 4.641036 12.568236 12.452113 48 H 9.748108 8.748562 4.615037 10.958703 10.061786 21 22 23 24 25 21 C 0.000000 22 C 6.793678 0.000000 23 C 4.761520 8.800715 0.000000 24 C 7.894503 2.531961 9.737672 0.000000 25 C 2.087006 7.656724 5.202833 8.120736 0.000000 26 C 8.911749 3.018312 11.033238 1.399057 9.211028 27 C 8.137149 3.764818 9.690915 1.398694 8.027231 28 C 9.994353 4.398011 12.129389 2.417511 10.091052 29 C 9.307875 4.943790 10.916960 2.418222 9.018881 30 C 10.178151 5.202450 12.081182 2.792499 10.007185 31 C 11.433117 6.605730 13.345995 4.219236 11.120067 32 H 4.767449 4.221547 4.828851 5.677500 5.908415 33 H 3.238569 3.780544 6.088446 4.659890 3.879944 34 H 2.642439 4.405270 5.187707 5.935588 4.126641 35 H 6.315755 4.845790 5.702771 4.825110 6.493842 36 H 5.972679 5.788602 4.297502 6.343657 6.424695 37 H 6.863909 4.692890 5.909929 5.329657 7.510059 38 H 3.744499 5.590042 5.041202 5.597934 3.221770 39 H 4.668562 7.182808 3.363090 7.318384 4.214513 40 H 4.589348 8.502367 2.156370 9.958994 5.817362 41 H 5.635720 9.353860 2.136957 9.740497 5.275351 42 H 1.077117 6.821526 4.895528 8.236615 3.143421 43 H 7.509624 1.076279 9.768040 2.938032 8.440510 44 H 3.127857 8.504057 5.728021 8.730827 1.077052 45 H 9.002039 2.719898 11.277076 2.156548 9.519672 46 H 7.559139 4.026799 8.790278 2.139380 7.347049 47 H 10.826381 5.056084 13.115471 3.397032 10.980859 48 H 9.680288 5.882109 11.067756 3.398028 9.178549 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799051 6.117859 8.060058 7.492224 8.367235 33 H 5.702399 5.011423 6.811478 6.242666 7.048889 34 H 6.925458 6.452569 8.162646 7.764542 8.537482 35 H 6.176670 4.575011 7.102064 5.756480 6.926055 36 H 7.653083 6.268389 8.693775 7.497666 8.629620 37 H 6.516334 5.459996 7.589809 6.700426 7.673651 38 H 6.892666 5.301017 7.758073 6.379171 7.537803 39 H 8.694728 6.924789 9.575933 7.995269 9.268757 40 H 11.122358 10.211568 12.352706 11.536064 12.546736 41 H 11.112849 9.387647 12.037056 10.457436 11.742817 42 H 9.188834 8.633499 10.350402 9.859370 10.659997 43 H 2.908902 4.307667 4.241889 5.305523 5.281800 44 H 9.823942 8.497747 10.602580 9.381601 10.402893 45 H 1.080645 3.393947 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763963 0.000000 33 H 8.367007 3.319214 0.000000 34 H 9.907359 2.561734 1.772711 0.000000 35 H 8.161506 3.051414 4.244653 4.686011 0.000000 36 H 9.898736 2.502801 4.719376 4.513340 1.770776 37 H 8.971020 2.478403 4.894429 4.821806 1.768307 38 H 8.710424 4.021774 2.544114 3.481984 3.453648 39 H 10.415113 4.277509 4.487889 4.651844 3.448404 40 H 13.899920 4.516051 6.118431 4.701684 6.457455 41 H 12.880660 5.765107 6.551787 6.204419 5.487497 42 H 11.960993 4.685870 3.630721 2.540686 6.707732 43 H 6.614787 5.154999 4.595943 5.165216 5.903920 44 H 11.428434 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834750 5.860267 6.894672 6.662710 46 H 4.584828 5.545400 4.571914 5.994304 3.685869 47 H 2.667563 8.937715 7.673549 8.976287 8.129365 48 H 2.667334 8.014713 6.761128 8.326277 5.952521 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934686 4.792289 0.000000 39 H 3.059919 4.607874 2.382196 0.000000 40 H 4.979659 6.182968 5.966928 4.938683 0.000000 41 H 4.435892 6.201010 4.706987 2.493517 4.286020 42 H 6.207207 6.988985 4.556909 5.337656 4.232771 43 H 6.830373 5.665984 6.565104 8.234288 9.340526 44 H 7.101960 8.264597 3.738746 4.570560 6.585054 45 H 7.988460 6.768095 7.382625 9.192938 11.158954 46 H 5.410711 4.805185 4.444107 5.922329 9.458659 47 H 9.688913 8.520395 8.766444 10.624755 13.251589 48 H 7.717744 7.077238 6.503471 7.978881 11.875557 41 42 43 44 45 41 H 0.000000 42 H 6.127925 0.000000 43 H 10.392735 7.468027 0.000000 44 H 5.469944 4.156116 9.291505 0.000000 45 H 11.550845 9.159764 2.245316 10.209748 0.000000 46 H 8.376785 8.114818 4.776068 7.790178 4.281943 47 H 13.082096 11.137582 4.689747 11.500002 2.448496 48 H 10.400471 10.316956 6.323672 9.433061 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900278 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5085879124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4687707561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000646 -0.000003261 -0.000001981 2 9 0.000000400 -0.000003389 -0.000000840 3 9 0.000000115 -0.000000042 -0.000000550 4 8 -0.000000236 0.000001390 0.000000627 5 7 -0.000000606 -0.000001700 0.000002984 6 7 0.000000307 0.000000111 -0.000001370 7 7 -0.000000835 -0.000000210 0.000003957 8 7 -0.000001067 -0.000002328 0.000005100 9 7 -0.000000469 0.000004863 0.000000414 10 6 -0.000000020 -0.000000245 0.000000015 11 6 0.000000488 -0.000000696 -0.000001841 12 6 -0.000000151 -0.000001828 0.000001318 13 6 0.000000042 -0.000000241 -0.000000139 14 6 0.000000610 0.000001024 -0.000003109 15 6 0.000000490 -0.000000985 -0.000001746 16 6 0.000000239 -0.000001746 -0.000000573 17 6 -0.000000101 0.000001397 0.000000165 18 6 0.000000342 -0.000000652 -0.000001390 19 6 0.000000285 -0.000001754 -0.000000691 20 6 -0.000000111 0.000001478 0.000000002 21 6 -0.000000606 -0.000002905 0.000003639 22 6 0.000000513 -0.000002434 -0.000001672 23 6 0.000000113 -0.000000111 -0.000000374 24 6 0.000000175 0.000000517 -0.000000973 25 6 -0.000001027 -0.000000521 0.000005224 26 6 0.000000197 -0.000000162 -0.000001022 27 6 -0.000000054 0.000002373 -0.000000571 28 6 0.000000069 0.000000918 -0.000000567 29 6 -0.000000281 0.000003496 -0.000000260 30 6 -0.000000191 0.000002769 -0.000000266 31 6 -0.000000046 0.000004035 -0.000000007 32 1 0.000000654 -0.000001836 -0.000002393 33 1 -0.000000243 -0.000001642 0.000001662 34 1 0.000000028 -0.000003173 0.000000782 35 1 0.000000425 0.000002202 -0.000002592 36 1 0.000000624 0.000001325 -0.000003198 37 1 0.000000932 0.000000724 -0.000004438 38 1 -0.000000535 0.000001419 0.000001911 39 1 -0.000000269 0.000002615 0.000000463 40 1 0.000000428 -0.000002977 -0.000001027 41 1 -0.000000236 0.000002742 0.000000225 42 1 -0.000000409 -0.000004222 0.000003054 43 1 0.000000603 -0.000003406 -0.000001674 44 1 -0.000001414 0.000000423 0.000006227 45 1 0.000000408 -0.000001588 -0.000001349 46 1 -0.000000054 0.000002905 -0.000000526 47 1 0.000000161 0.000000402 -0.000000709 48 1 -0.000000335 0.000004925 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000034 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= 3.64D-12 DEPred=-3.52D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00088 0.00219 0.00334 0.00369 0.00623 Eigenvalues --- 0.00834 0.01005 0.01307 0.01415 0.01606 Eigenvalues --- 0.01779 0.01864 0.01937 0.02115 0.02121 Eigenvalues --- 0.02180 0.02189 0.02206 0.02227 0.02233 Eigenvalues --- 0.02233 0.02245 0.02257 0.02269 0.02286 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02496 Eigenvalues --- 0.02534 0.02567 0.03268 0.03592 0.04031 Eigenvalues --- 0.04961 0.05179 0.05381 0.05509 0.05651 Eigenvalues --- 0.05678 0.05749 0.05996 0.06423 0.06587 Eigenvalues --- 0.07743 0.08269 0.08610 0.09360 0.12629 Eigenvalues --- 0.14946 0.15468 0.15557 0.15970 0.15991 Eigenvalues --- 0.15992 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16020 0.16047 0.16074 0.16533 0.17293 Eigenvalues --- 0.18017 0.19746 0.20132 0.21962 0.22162 Eigenvalues --- 0.22784 0.22856 0.23157 0.23991 0.24104 Eigenvalues --- 0.24287 0.24587 0.24746 0.24981 0.25062 Eigenvalues --- 0.25222 0.25895 0.26328 0.26868 0.27613 Eigenvalues --- 0.28617 0.29441 0.29695 0.30382 0.31836 Eigenvalues --- 0.33083 0.33650 0.34483 0.34961 0.34992 Eigenvalues --- 0.35018 0.35143 0.35246 0.35510 0.35873 Eigenvalues --- 0.35933 0.35945 0.35969 0.36017 0.36059 Eigenvalues --- 0.36147 0.36321 0.36475 0.36556 0.36778 Eigenvalues --- 0.37609 0.41459 0.42311 0.42968 0.43338 Eigenvalues --- 0.43710 0.44963 0.45631 0.46357 0.47004 Eigenvalues --- 0.47164 0.47417 0.48016 0.48197 0.48440 Eigenvalues --- 0.48595 0.49590 0.50014 0.51085 0.52538 Eigenvalues --- 0.53484 0.53770 0.56055 0.57449 0.61753 Eigenvalues --- 0.65487 0.66881 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.52589476D-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= 8.84469004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003380 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21582 -0.00000 0.00000 -0.00000 -0.00000 2.21582 A57 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 -0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 -0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10855 0.00000 0.00000 -0.00000 -0.00000 2.10855 A70 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 -0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 0.00000 0.00000 0.00000 0.00000 2.10893 A73 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A74 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A78 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A82 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A83 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D2 -3.13038 -0.00000 0.00000 -0.00000 -0.00000 -3.13038 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D4 3.13774 0.00000 0.00000 -0.00000 -0.00000 3.13774 D5 -2.88859 -0.00000 0.00000 0.00001 0.00001 -2.88859 D6 -0.81164 0.00000 0.00000 0.00001 0.00001 -0.81164 D7 1.31091 -0.00000 0.00000 0.00001 0.00001 1.31091 D8 3.02666 -0.00000 0.00000 -0.00000 -0.00000 3.02666 D9 0.01454 0.00000 0.00000 0.00000 0.00000 0.01454 D10 -1.01170 -0.00000 0.00000 -0.00001 -0.00001 -1.01172 D11 1.06392 -0.00000 0.00000 -0.00001 -0.00001 1.06391 D12 3.13120 -0.00000 0.00000 -0.00001 -0.00001 3.13119 D13 1.97049 -0.00000 0.00000 -0.00002 -0.00002 1.97048 D14 -2.23707 -0.00000 0.00000 -0.00002 -0.00002 -2.23709 D15 -0.16978 -0.00000 0.00000 -0.00002 -0.00002 -0.16980 D16 -0.02092 0.00000 0.00000 0.00000 0.00000 -0.02092 D17 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D18 -3.01597 0.00000 0.00000 0.00001 0.00001 -3.01596 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13198 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.13121 0.00000 0.00000 0.00000 0.00000 3.13121 D22 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D23 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D24 -0.00389 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D25 3.13241 0.00000 0.00000 -0.00000 -0.00000 3.13241 D26 0.01712 -0.00000 0.00000 -0.00000 -0.00000 0.01712 D27 -3.13117 -0.00000 0.00000 -0.00000 -0.00000 -3.13117 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D30 -0.92434 -0.00000 0.00000 -0.00001 -0.00001 -0.92435 D31 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23014 D32 -3.00356 -0.00000 0.00000 -0.00001 -0.00001 -3.00357 D33 -2.98551 -0.00000 0.00000 -0.00001 -0.00001 -2.98552 D34 -0.83101 -0.00000 0.00000 -0.00001 -0.00001 -0.83103 D35 1.21846 -0.00000 0.00000 -0.00001 -0.00001 1.21845 D36 1.17052 -0.00000 0.00000 -0.00001 -0.00001 1.17051 D37 -2.95818 -0.00000 0.00000 -0.00001 -0.00001 -2.95819 D38 -0.90870 -0.00000 0.00000 -0.00001 -0.00001 -0.90871 D39 1.28806 -0.00000 0.00000 -0.00000 -0.00000 1.28806 D40 -0.79410 -0.00000 0.00000 -0.00000 -0.00000 -0.79410 D41 -2.89820 -0.00000 0.00000 -0.00000 -0.00000 -2.89820 D42 -2.94946 0.00000 0.00000 -0.00000 -0.00000 -2.94947 D43 1.25155 0.00000 0.00000 -0.00000 -0.00000 1.25155 D44 -0.85254 0.00000 0.00000 -0.00000 -0.00000 -0.85255 D45 -0.83359 -0.00000 0.00000 -0.00000 -0.00000 -0.83359 D46 -2.91575 -0.00000 0.00000 -0.00000 -0.00000 -2.91575 D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03968 -0.00000 0.00000 -0.00001 -0.00001 -3.03968 D49 0.10174 -0.00000 0.00000 -0.00001 -0.00001 0.10174 D50 1.18416 -0.00000 0.00000 -0.00001 -0.00001 1.18416 D51 -1.95760 -0.00000 0.00000 -0.00001 -0.00001 -1.95761 D52 -0.93727 -0.00000 0.00000 -0.00001 -0.00001 -0.93728 D53 2.20415 -0.00000 0.00000 -0.00001 -0.00001 2.20414 D54 1.12656 0.00000 0.00000 -0.00001 -0.00001 1.12655 D55 -0.97278 0.00000 0.00000 -0.00001 -0.00001 -0.97279 D56 -3.06697 0.00000 0.00000 -0.00001 -0.00001 -3.06698 D57 -1.04194 -0.00000 0.00000 -0.00000 -0.00000 -1.04195 D58 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D59 1.04772 -0.00000 0.00000 -0.00000 -0.00000 1.04771 D60 -3.11314 -0.00000 0.00000 -0.00001 -0.00001 -3.11315 D61 1.07070 -0.00000 0.00000 -0.00001 -0.00001 1.07070 D62 -1.02349 -0.00000 0.00000 -0.00001 -0.00001 -1.02349 D63 1.84525 -0.00000 0.00000 -0.00002 -0.00002 1.84523 D64 -1.29013 -0.00000 0.00000 -0.00002 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0.00000 -3.14064 D83 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D84 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13921 -0.00000 0.00000 0.00000 0.00000 -3.13921 D87 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D88 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.06759 0.00000 0.00000 0.00002 0.00002 -3.06757 D90 0.07372 0.00000 0.00000 0.00002 0.00002 0.07374 D91 0.07621 0.00000 0.00000 0.00002 0.00002 0.07623 D92 -3.06567 -0.00000 0.00000 0.00002 0.00002 -3.06564 D93 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D95 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D102 0.00771 -0.00000 0.00000 0.00000 0.00000 0.00771 D103 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D104 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13360 D105 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13433 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D112 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.162889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746128 -1.565414 2.600281 2 9 0 -3.557378 -0.953338 1.730683 3 9 0 -6.923457 -0.957001 -1.511557 4 8 0 -0.782678 0.321593 -1.211015 5 7 0 -2.189143 1.986013 0.814490 6 7 0 1.564812 -1.041862 0.234382 7 7 0 -1.981144 2.728959 -0.293558 8 7 0 -3.804630 3.455118 0.809639 9 7 0 8.665383 0.763566 -1.745554 10 6 0 -1.503741 -0.182135 -0.113732 11 6 0 -0.863222 -1.543654 0.272805 12 6 0 -1.379981 0.813906 1.058804 13 6 0 -2.968526 -0.394368 -0.486965 14 6 0 -0.774289 -2.471366 -0.935571 15 6 0 0.493066 -1.361730 0.887433 16 6 0 -3.929557 -0.772209 0.443521 17 6 0 -3.407215 -0.214680 -1.795966 18 6 0 2.657884 -0.933062 1.062679 19 6 0 -5.260596 -0.967940 0.134741 20 6 0 -4.734053 -0.400651 -2.159119 21 6 0 -3.284911 2.422183 1.448351 22 6 0 2.398490 -1.180435 2.383468 23 6 0 -5.637334 -0.774470 -1.182120 24 6 0 3.955114 -0.572920 0.481188 25 6 0 -2.974982 3.596999 -0.248512 26 6 0 5.120983 -0.531364 1.253446 27 6 0 4.035317 -0.262234 -0.880204 28 6 0 6.332770 -0.187294 0.687112 29 6 0 5.242433 0.082468 -1.458161 30 6 0 6.399876 0.122147 -0.675564 31 6 0 7.649668 0.476178 -1.265701 32 1 0 -1.516927 -1.985096 1.025711 33 1 0 -0.337462 1.115239 1.143718 34 1 0 -1.704117 0.377408 1.998330 35 1 0 -0.100698 -2.048310 -1.676404 36 1 0 -1.755729 -2.607407 -1.386696 37 1 0 -0.394004 -3.445162 -0.632524 38 1 0 -1.025548 1.258008 -1.301411 39 1 0 -2.679303 0.072215 -2.539894 40 1 0 -5.971861 -1.256645 0.892857 41 1 0 -5.067158 -0.260382 -3.176411 42 1 0 -3.652566 1.968774 2.353576 43 1 0 3.073163 -1.158973 3.221760 44 1 0 -3.096809 4.356208 -1.002701 45 1 0 5.086777 -0.774294 2.305875 46 1 0 3.134933 -0.294541 -1.475021 47 1 0 7.228208 -0.158871 1.290659 48 1 0 5.295610 0.321646 -2.510370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432945 0.000000 3 F 8.723527 4.673610 0.000000 4 O 4.519295 4.240047 6.279674 0.000000 5 N 4.941407 3.369164 6.040329 2.975081 0.000000 6 N 2.557700 5.337002 8.666385 3.075532 4.857647 7 N 5.852688 4.487915 6.284607 2.841383 1.350186 8 N 7.008677 4.510426 5.880632 4.799397 2.183596 9 N 9.328721 12.822943 15.685250 9.473486 11.219132 10 C 3.786983 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119672 6.344648 2.384818 3.809204 12 C 3.543679 2.883684 6.361840 2.398170 1.445084 13 C 4.970020 2.361601 4.124055 2.411386 2.822665 14 C 3.954070 4.142331 6.359035 2.806521 4.993271 15 C 1.743381 4.157398 7.805369 2.977345 4.290332 16 C 5.209878 1.352077 3.580492 3.719777 3.282446 17 C 6.196913 3.606303 3.604981 2.741888 3.625083 18 C 2.533555 6.251090 9.921158 4.310605 5.663591 19 C 6.520476 2.334137 2.339984 4.850331 4.315290 20 C 7.351255 4.101291 2.349969 4.127215 4.584222 21 C 5.785945 3.398248 5.780913 4.212585 1.338929 22 C 1.710414 5.995838 10.105437 5.029536 5.790895 23 C 7.461953 3.583662 1.340135 4.976934 4.847344 24 C 3.971548 7.625189 11.066249 5.109832 6.664167 25 C 6.972288 4.996195 6.158300 4.057203 2.083937 26 C 4.692823 8.701711 12.365070 6.454016 7.743889 27 C 4.962944 8.058745 10.998911 4.864501 6.831581 28 C 6.063827 9.974512 13.459352 7.381833 8.795595 29 C 6.277199 9.416915 12.210333 6.034917 8.001046 30 C 6.748621 10.300175 13.393082 7.205246 8.914342 31 C 8.171462 11.688444 14.645492 8.433940 10.169021 32 H 2.788696 2.392687 6.060139 3.295889 4.033138 33 H 3.237537 3.871873 7.397297 2.524452 2.072525 34 H 3.184432 2.297193 6.429733 3.339470 2.055320 35 H 4.386381 4.975525 6.911453 2.509607 5.180919 36 H 4.820894 3.962314 5.426311 3.091397 5.112003 37 H 3.909524 4.669141 7.042543 3.830687 5.900342 38 H 5.131642 4.527009 6.303631 0.971611 2.522099 39 H 6.390369 4.478907 4.486603 2.329226 3.892914 40 H 6.938445 2.573650 2.603177 5.817623 4.982964 41 H 8.298649 5.180656 2.588989 4.749552 5.408933 42 H 5.647996 2.989280 5.847918 4.863719 2.123838 43 H 2.442646 6.799240 11.062437 6.058802 6.586178 44 H 7.925608 5.989557 6.567524 4.655826 3.121516 45 H 4.421965 8.665121 12.603647 6.929646 7.923543 46 H 4.891789 7.449670 10.080248 3.974544 6.228047 47 H 6.760979 10.823755 14.448497 8.406160 9.670252 48 H 7.097713 9.898864 12.326320 6.215618 8.357412 6 7 8 9 10 6 N 0.000000 7 N 5.203039 0.000000 8 N 7.027422 2.251544 0.000000 9 N 7.589323 10.923351 13.010560 0.000000 10 C 3.205672 2.955456 4.401854 10.342547 0.000000 11 C 2.479642 4.452610 5.824757 10.009563 1.553515 12 C 3.577059 2.420270 3.594024 10.429587 1.543455 13 C 4.635812 3.281387 4.147143 11.758941 1.526415 14 C 2.980548 5.376994 6.881275 10.011407 2.539311 15 C 1.295157 4.924448 6.455871 8.845127 2.526067 16 C 5.504957 4.074037 4.244990 12.875681 2.557988 17 C 5.433930 3.599433 4.518244 12.112272 2.540509 18 C 1.375761 6.063856 7.815641 6.845054 4.389414 19 C 6.826536 4.960374 4.705185 14.158620 3.846192 20 C 6.768730 4.566540 4.954221 13.456275 3.829658 21 C 6.082199 2.197309 1.320990 12.480447 3.520673 22 C 2.309284 6.452211 7.902151 7.752542 4.739200 23 C 7.344991 5.141136 5.021486 14.396205 4.310326 24 C 2.448339 6.836797 8.749092 5.378773 5.505065 25 C 6.508606 1.320317 1.352083 12.073425 4.057656 26 C 3.734361 7.966376 9.785478 4.820125 6.773338 27 C 2.820197 6.744567 8.839629 4.820644 5.592410 28 C 4.865046 8.864954 10.772607 3.501868 7.877327 29 C 4.201632 7.780763 9.918015 3.501868 6.883921 30 C 5.055765 8.785379 10.837272 2.586275 7.929401 31 C 6.448269 9.938442 12.015909 1.159537 9.249070 32 H 3.318586 4.917142 5.905608 10.904792 2.132879 33 H 3.016393 2.715059 4.196176 9.461648 2.150480 34 H 3.976398 3.295344 3.911195 11.031424 2.194093 35 H 2.727263 5.317014 7.084296 9.206281 2.809463 36 H 4.013081 5.451841 6.765803 10.958641 2.750614 37 H 3.219369 6.383861 7.831097 10.051105 3.485399 38 H 3.789199 2.023025 4.123969 9.713695 1.926983 39 H 5.191367 3.548484 4.891806 11.393456 2.707934 40 H 7.568432 5.763544 5.186958 15.009709 4.704454 41 H 7.498483 5.174020 5.593524 13.844801 4.699369 42 H 6.385604 3.221622 2.148507 13.037916 3.915541 43 H 3.348621 7.281448 8.626250 7.722907 5.746979 44 H 7.238802 2.096552 2.144189 12.321041 4.891287 45 H 4.094742 8.305742 9.959105 5.620099 7.045571 46 H 2.438407 6.059014 8.212012 5.637256 4.835601 47 H 5.828332 9.780668 11.619631 3.483526 8.844195 48 H 4.828216 7.978757 10.181133 3.483620 7.226952 11 12 13 14 15 11 C 0.000000 12 C 2.538291 0.000000 13 C 2.516031 2.524441 0.000000 14 C 1.526019 3.890682 3.054479 0.000000 15 C 1.500127 2.875946 3.848036 2.482101 0.000000 16 C 3.166493 3.065073 1.390017 3.839889 4.483770 17 C 3.538062 3.649298 1.392199 3.572843 4.871195 18 C 3.659906 4.399575 5.860723 4.259013 2.213799 19 C 4.437049 4.368986 2.443172 4.851063 5.816034 20 C 4.712117 4.804163 2.431712 4.632997 6.126004 21 C 4.793156 2.523303 3.431982 5.994425 5.376406 22 C 3.901999 4.473140 6.136950 4.769597 2.429327 23 C 5.049811 5.066531 2.783928 5.156496 6.496901 24 C 4.919565 5.542578 6.993282 5.289477 3.573938 25 C 5.581901 3.463916 3.998489 6.491545 6.156844 26 C 6.147935 6.641549 8.275745 6.581006 4.716046 27 C 5.192991 5.851776 7.016118 5.292980 4.108646 28 C 7.334417 7.786340 9.377390 7.639396 5.959998 29 C 6.551301 7.122252 8.281935 6.557142 5.490355 30 C 7.511783 8.000796 9.384525 7.632991 6.287706 31 C 8.883469 9.330163 10.682244 8.930849 7.696158 32 H 1.090444 2.802546 2.631681 2.152811 2.108976 33 H 2.846862 1.088511 3.443913 4.168692 2.625040 34 H 2.715698 1.085497 2.893278 4.193789 3.014350 35 H 2.153030 4.160554 3.517773 1.086985 2.719780 36 H 2.163812 4.222208 2.679167 1.088689 3.432266 37 H 2.157666 4.687473 3.994584 1.088454 2.727242 38 H 3.217734 2.427646 2.677468 3.755689 3.736342 39 H 3.717588 3.897303 2.125057 3.559879 4.885355 40 H 5.154127 5.039849 3.415765 5.642114 6.465783 41 H 5.587213 5.717203 3.413990 5.323395 6.974517 42 H 4.944410 2.859160 3.757794 6.230393 5.516167 43 H 4.933502 5.329270 7.130306 5.814522 3.485268 44 H 6.436163 4.443558 4.780211 7.212099 7.011036 45 H 6.334649 6.774698 8.534179 6.909350 4.843474 46 H 4.538769 5.294655 6.183724 4.506839 3.701290 47 H 8.271934 8.666082 10.353202 8.622279 6.853583 48 H 7.011178 7.585831 8.538313 6.864735 6.119089 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618430 6.743393 0.000000 19 C 1.380334 2.780297 7.972742 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410189 4.182534 6.835439 4.137854 4.804398 22 C 6.631307 7.218488 1.368562 7.985207 8.492134 23 C 2.357799 2.379833 8.595052 1.383288 1.382094 24 C 7.887280 7.714769 1.466507 9.230677 9.083090 25 C 4.525495 4.136464 7.346418 5.119529 4.767175 26 C 9.089899 9.062525 2.502921 10.450804 10.429978 27 C 8.090213 7.498810 2.474293 9.377747 8.863218 28 C 10.281869 10.051554 3.768555 11.632741 11.428960 29 C 9.405970 8.661340 3.750444 10.674939 10.012743 30 C 10.428298 9.876628 4.258809 11.739314 11.244493 31 C 11.771082 11.091128 5.685527 13.066049 12.446830 32 H 2.762395 3.830068 4.305484 3.980388 4.796197 33 H 4.117752 4.453516 3.629628 5.440121 5.704092 34 H 2.948157 4.200927 4.649713 4.234556 5.202910 35 H 4.558803 3.782796 4.044271 5.574226 4.941232 36 H 3.382776 2.935993 5.318162 4.157730 3.786400 37 H 4.560997 4.568266 4.300974 5.514440 5.516844 38 H 3.949663 2.843542 4.894627 4.995299 4.152087 39 H 3.343195 1.079627 6.517260 3.859880 2.142566 40 H 2.146529 3.859128 8.637479 1.078883 3.402859 41 H 3.828839 2.159428 8.837344 3.391428 1.079591 42 H 3.352315 4.695355 7.064619 4.016625 5.210394 43 H 7.543626 8.250125 2.210231 8.889191 9.512178 44 H 5.393115 4.649585 8.084470 5.858524 5.161936 45 H 9.206663 9.449136 2.733179 10.574472 10.794651 46 H 7.335939 6.550502 2.659926 8.574947 7.899379 47 H 11.206675 11.074412 4.641036 12.568253 12.452113 48 H 9.748113 8.748553 4.615037 10.958701 10.061771 21 22 23 24 25 21 C 0.000000 22 C 6.793700 0.000000 23 C 4.761497 8.800721 0.000000 24 C 7.894556 2.531961 9.737673 0.000000 25 C 2.087006 7.656723 5.202834 8.120771 0.000000 26 C 8.911818 3.018313 11.033244 1.399057 9.211076 27 C 8.137199 3.764817 9.690909 1.398694 8.027267 28 C 9.994431 4.398012 12.129394 2.417511 10.091111 29 C 9.307936 4.943789 10.916953 2.418222 9.018930 30 C 10.178226 5.202450 12.081181 2.792499 10.007244 31 C 11.433199 6.605731 13.345993 4.219236 11.120135 32 H 4.767442 4.221549 4.828860 5.677498 5.908414 33 H 3.238574 3.780547 6.088445 4.659940 3.879942 34 H 2.642441 4.405292 5.187704 5.935634 4.126641 35 H 6.315743 4.845793 5.702747 4.825100 6.493836 36 H 5.972659 5.788603 4.297484 6.343647 6.424694 37 H 6.863900 4.692890 5.909921 5.329630 7.510057 38 H 3.744491 5.590025 5.041207 5.597942 3.221765 39 H 4.668534 7.182800 3.363090 7.318376 4.214494 40 H 4.589340 8.502382 2.156370 9.959005 5.817376 41 H 5.635688 9.353858 2.136957 9.740488 5.275337 42 H 1.077117 6.821560 4.895491 8.236676 3.143421 43 H 7.509645 1.076279 9.768048 2.938032 8.440505 44 H 3.127857 8.504050 5.728029 8.730856 1.077052 45 H 9.002110 2.719900 11.277086 2.156547 9.519720 46 H 7.559173 4.026798 8.790267 2.139380 7.347073 47 H 10.826467 5.056086 13.115479 3.397032 10.980925 48 H 9.680344 5.882109 11.067745 3.398028 9.178597 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421530 0.000000 30 C 2.404937 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709097 2.447018 2.446800 1.426738 32 H 6.799048 6.117857 8.060055 7.492222 8.367232 33 H 5.702453 5.011476 6.811540 6.242725 7.048953 34 H 6.925512 6.452612 8.162704 7.764591 8.537539 35 H 6.176658 4.574999 7.102049 5.756465 6.926039 36 H 7.653070 6.268379 8.693759 7.497653 8.629604 37 H 6.516301 5.459968 7.589771 6.700393 7.673613 38 H 6.892677 5.301028 7.758090 6.379188 7.537823 39 H 8.694723 6.924778 9.575927 7.995258 9.268749 40 H 11.122376 10.211572 12.352724 11.536069 12.546748 41 H 11.112843 9.387631 12.037048 10.457418 11.742803 42 H 9.188914 8.633554 10.350491 9.859436 10.660079 43 H 2.908904 4.307666 4.241891 5.305522 5.281801 44 H 9.823984 8.497778 10.602633 9.381644 10.402947 45 H 1.080645 3.393946 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152009 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763960 0.000000 33 H 8.367075 3.319208 0.000000 34 H 9.907419 2.561729 1.772711 0.000000 35 H 8.161488 3.051414 4.244666 4.686014 0.000000 36 H 9.898719 2.502799 4.719382 4.513334 1.770776 37 H 8.970980 2.478405 4.894434 4.821808 1.768307 38 H 8.710448 4.021775 2.544111 3.481983 3.453651 39 H 10.415104 4.277521 4.487886 4.651839 3.448397 40 H 13.899932 4.516052 6.118432 4.701684 6.457429 41 H 12.880644 5.765120 6.551784 6.204415 5.487480 42 H 11.961082 4.685858 3.630728 2.540688 6.707716 43 H 6.614788 5.155002 4.595940 5.165235 5.903924 44 H 11.428498 6.842706 4.767073 5.174614 7.102704 45 H 4.570366 6.834747 5.860317 6.894726 6.662699 46 H 4.584829 5.545399 4.571958 5.994338 3.685861 47 H 2.667564 8.937712 7.673612 8.976349 8.129349 48 H 2.667334 8.014711 6.761187 8.326324 5.952506 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934701 4.792292 0.000000 39 H 3.059940 4.607884 2.382195 0.000000 40 H 4.979627 6.182951 5.966934 4.938683 0.000000 41 H 4.435896 6.201013 4.706989 2.493517 4.286020 42 H 6.207177 6.988971 4.556900 5.337623 4.232748 43 H 6.830375 5.665987 6.565082 8.234279 9.340545 44 H 7.101964 8.264597 3.738743 4.570544 6.585073 45 H 7.988446 6.768063 7.382634 9.192935 11.158976 46 H 5.410705 4.805165 4.444114 5.922314 9.458657 47 H 9.688895 8.520355 8.766463 10.624750 13.251611 48 H 7.717731 7.077206 6.503491 7.978867 11.875557 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.392732 7.468063 0.000000 44 H 5.469936 4.156116 9.291493 0.000000 45 H 11.550843 9.159848 2.245321 10.209790 0.000000 46 H 8.376765 8.114856 4.776067 7.790196 4.281943 47 H 13.082089 11.137679 4.689750 11.500062 2.448497 48 H 10.400448 10.317017 6.323671 9.433104 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900284 0.0620529 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5077835056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4679663384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000000 -0.000001 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1278 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1329 228. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000589 -0.000003252 -0.000002148 2 9 0.000000357 -0.000003331 -0.000000866 3 9 0.000000185 -0.000000032 -0.000000482 4 8 -0.000000164 0.000001331 0.000000650 5 7 -0.000000335 -0.000001782 0.000002897 6 7 0.000000355 0.000000240 -0.000001422 7 7 -0.000000871 -0.000000217 0.000003914 8 7 -0.000000788 -0.000002029 0.000005111 9 7 -0.000000361 0.000004956 0.000000354 10 6 0.000000141 -0.000000386 -0.000000048 11 6 0.000000359 -0.000000414 -0.000001791 12 6 -0.000000199 -0.000001740 0.000001421 13 6 -0.000000021 -0.000000209 -0.000000208 14 6 0.000000661 0.000000902 -0.000003169 15 6 0.000000473 -0.000001154 -0.000001655 16 6 0.000000123 -0.000001874 -0.000000368 17 6 -0.000000146 0.000001369 0.000000124 18 6 0.000000167 -0.000000661 -0.000001362 19 6 0.000000406 -0.000001711 -0.000000620 20 6 -0.000000141 0.000001448 0.000000058 21 6 -0.000000728 -0.000002979 0.000003724 22 6 0.000000631 -0.000002550 -0.000001585 23 6 0.000000015 -0.000000048 -0.000000643 24 6 0.000000291 0.000000553 -0.000000931 25 6 -0.000001356 -0.000000617 0.000005197 26 6 0.000000299 -0.000000192 -0.000001025 27 6 -0.000000006 0.000002405 -0.000000729 28 6 0.000000069 0.000000965 -0.000000668 29 6 -0.000000132 0.000003478 -0.000000151 30 6 -0.000000067 0.000002854 -0.000000353 31 6 -0.000000509 0.000003831 0.000000236 32 1 0.000000651 -0.000001806 -0.000002386 33 1 -0.000000285 -0.000001617 0.000001678 34 1 0.000000029 -0.000003252 0.000000760 35 1 0.000000449 0.000002217 -0.000002613 36 1 0.000000642 0.000001343 -0.000003177 37 1 0.000000930 0.000000743 -0.000004438 38 1 -0.000000530 0.000001415 0.000001919 39 1 -0.000000275 0.000002569 0.000000484 40 1 0.000000391 -0.000002963 -0.000001018 41 1 -0.000000232 0.000002730 0.000000233 42 1 -0.000000402 -0.000004229 0.000003104 43 1 0.000000614 -0.000003371 -0.000001706 44 1 -0.000001377 0.000000397 0.000006216 45 1 0.000000400 -0.000001572 -0.000001370 46 1 -0.000000073 0.000002887 -0.000000525 47 1 0.000000125 0.000000423 -0.000000720 48 1 -0.000000358 0.000004930 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001834 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 0.000000056 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 DE= 6.00D-11 DEPred=-1.16D-11 R=-5.16D+00 Trust test=-5.16D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00099 0.00249 0.00343 0.00364 0.00627 Eigenvalues --- 0.00821 0.01006 0.01334 0.01412 0.01606 Eigenvalues --- 0.01748 0.01866 0.01949 0.02116 0.02122 Eigenvalues --- 0.02180 0.02188 0.02207 0.02227 0.02233 Eigenvalues --- 0.02237 0.02244 0.02257 0.02270 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02334 0.02508 Eigenvalues --- 0.02539 0.02569 0.03277 0.03598 0.04023 Eigenvalues --- 0.04959 0.05161 0.05401 0.05495 0.05636 Eigenvalues --- 0.05677 0.05749 0.05999 0.06418 0.06598 Eigenvalues --- 0.07746 0.08225 0.08625 0.09325 0.12568 Eigenvalues --- 0.14795 0.15408 0.15560 0.15968 0.15987 Eigenvalues --- 0.15994 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16019 0.16046 0.16072 0.16493 0.17297 Eigenvalues --- 0.18000 0.19748 0.20189 0.21966 0.22164 Eigenvalues --- 0.22671 0.22846 0.23140 0.23933 0.24030 Eigenvalues --- 0.24296 0.24607 0.24742 0.24982 0.25062 Eigenvalues --- 0.25238 0.25897 0.26326 0.26867 0.27550 Eigenvalues --- 0.28596 0.29463 0.29705 0.30406 0.31756 Eigenvalues --- 0.33085 0.33632 0.34477 0.34956 0.34990 Eigenvalues --- 0.35020 0.35144 0.35241 0.35484 0.35846 Eigenvalues --- 0.35932 0.35941 0.35971 0.36021 0.36060 Eigenvalues --- 0.36147 0.36318 0.36474 0.36536 0.36766 Eigenvalues --- 0.37675 0.41464 0.42323 0.42970 0.43282 Eigenvalues --- 0.43706 0.44967 0.45541 0.46299 0.46947 Eigenvalues --- 0.47131 0.47451 0.48003 0.48199 0.48435 Eigenvalues --- 0.48599 0.49560 0.50022 0.51118 0.52505 Eigenvalues --- 0.53489 0.53786 0.56062 0.57445 0.61667 Eigenvalues --- 0.65498 0.66951 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.18580353D-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= 9.87928682D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005368 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 -0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91275 -0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 0.00000 0.00000 -0.00000 -0.00000 2.07530 A40 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 A41 2.15975 -0.00000 0.00000 -0.00000 -0.00000 2.15975 A42 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A43 2.05978 -0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A49 2.11352 -0.00000 0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A53 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A54 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A55 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A58 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A59 2.25141 -0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10892 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 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0.00000 0.00000 0.00000 0.00000 0.00240 D104 -3.13360 -0.00000 0.00000 0.00000 0.00000 -3.13360 D105 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D112 -0.00428 0.00000 0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.355747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746120 -1.565490 2.600268 2 9 0 -3.557366 -0.953289 1.730700 3 9 0 -6.923480 -0.956968 -1.511504 4 8 0 -0.782680 0.321545 -1.211052 5 7 0 -2.189094 1.986011 0.814453 6 7 0 1.564800 -1.041877 0.234381 7 7 0 -1.981112 2.728933 -0.293614 8 7 0 -3.804549 3.455152 0.809624 9 7 0 8.665348 0.763685 -1.745511 10 6 0 -1.503736 -0.182159 -0.113753 11 6 0 -0.863233 -1.543681 0.272796 12 6 0 -1.379946 0.813895 1.058769 13 6 0 -2.968529 -0.394377 -0.486966 14 6 0 -0.774307 -2.471405 -0.935572 15 6 0 0.493056 -1.361767 0.887425 16 6 0 -3.929557 -0.772181 0.443539 17 6 0 -3.407228 -0.214712 -1.795966 18 6 0 2.657871 -0.933091 1.062680 19 6 0 -5.260602 -0.967896 0.134777 20 6 0 -4.734073 -0.400671 -2.159102 21 6 0 -3.284835 2.422215 1.448338 22 6 0 2.398481 -1.180499 2.383463 23 6 0 -5.637350 -0.774451 -1.182085 24 6 0 3.955098 -0.572922 0.481197 25 6 0 -2.974931 3.596995 -0.248555 26 6 0 5.120971 -0.531396 1.253450 27 6 0 4.035292 -0.262177 -0.880182 28 6 0 6.332753 -0.187296 0.687126 29 6 0 5.242403 0.082556 -1.458131 30 6 0 6.399850 0.122205 -0.675537 31 6 0 7.649637 0.476269 -1.265665 32 1 0 -1.516944 -1.985110 1.025704 33 1 0 -0.337421 1.115213 1.143663 34 1 0 -1.704075 0.377412 1.998305 35 1 0 -0.100706 -2.048364 -1.676405 36 1 0 -1.755747 -2.607435 -1.386701 37 1 0 -0.394038 -3.445204 -0.632515 38 1 0 -1.025542 1.257960 -1.301460 39 1 0 -2.679319 0.072153 -2.539909 40 1 0 -5.971864 -1.256572 0.892907 41 1 0 -5.067186 -0.260420 -3.176394 42 1 0 -3.652473 1.968829 2.353581 43 1 0 3.073154 -1.159050 3.221755 44 1 0 -3.096762 4.356193 -1.002753 45 1 0 5.086771 -0.774374 2.305869 46 1 0 3.134905 -0.294461 -1.474996 47 1 0 7.228195 -0.158896 1.290669 48 1 0 5.295574 0.321781 -2.510329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432938 0.000000 3 F 8.723517 4.673610 0.000000 4 O 4.519324 4.240047 6.279673 0.000000 5 N 4.941435 3.369149 6.040332 2.975083 0.000000 6 N 2.557700 5.336985 8.666385 3.075526 4.857604 7 N 5.852727 4.487894 6.284595 2.841382 1.350186 8 N 7.008698 4.510414 5.880660 4.799408 2.183596 9 N 9.328720 12.822901 15.685247 9.473455 11.219020 10 C 3.787000 2.866016 5.650457 1.406309 2.456063 11 C 2.829774 3.119680 6.344648 2.384819 3.809203 12 C 3.543706 2.883677 6.361842 2.398171 1.445084 13 C 4.970024 2.361600 4.124055 2.411386 2.822668 14 C 3.954054 4.142355 6.359053 2.806515 4.993272 15 C 1.743380 4.157390 7.805366 2.977356 4.290323 16 C 5.209873 1.352076 3.580492 3.719777 3.282440 17 C 6.196917 3.606302 3.604981 2.741888 3.625096 18 C 2.533554 6.251067 9.921154 4.310610 5.663554 19 C 6.520466 2.334137 2.339984 4.850330 4.315285 20 C 7.351254 4.101291 2.349969 4.127215 4.584234 21 C 5.785960 3.398239 5.780942 4.212594 1.338929 22 C 1.710414 5.995818 10.105429 5.029558 5.790891 23 C 7.461946 3.583662 1.340134 4.976934 4.847348 24 C 3.971548 7.625160 11.066247 5.109825 6.664105 25 C 6.972321 4.996175 6.158300 4.057208 2.083937 26 C 4.692823 8.701684 12.365068 6.454020 7.743844 27 C 4.962943 8.058710 10.998909 4.864469 6.831480 28 C 6.063827 9.974481 13.459350 7.381828 8.795531 29 C 6.277198 9.416877 12.210331 6.034881 8.000933 30 C 6.748620 10.300137 13.393080 7.205224 8.914247 31 C 8.171461 11.688404 14.645490 8.433913 10.168916 32 H 2.788690 2.392697 6.060127 3.295888 4.033139 33 H 3.237581 3.871868 7.397299 2.524450 2.072525 34 H 3.184444 2.297187 6.429738 3.339470 2.055320 35 H 4.386367 4.975546 6.911483 2.509604 5.180919 36 H 4.820882 3.962351 5.426333 3.091381 5.112007 37 H 3.909497 4.669162 7.042554 3.830685 5.900342 38 H 5.131680 4.527002 6.303625 0.971611 2.522102 39 H 6.390378 4.478906 4.486603 2.329227 3.892932 40 H 6.938431 2.573651 2.603177 5.817622 4.982956 41 H 8.298648 5.180656 2.588989 4.749552 5.408949 42 H 5.647999 2.989281 5.847962 4.863730 2.123838 43 H 2.442647 6.799219 11.062426 6.058827 6.586180 44 H 7.925645 5.989535 6.567517 4.655830 3.121516 45 H 4.421966 8.665099 12.603643 6.929663 7.923526 46 H 4.891787 7.449633 10.080246 3.974493 6.227928 47 H 6.760980 10.823725 14.448495 8.406161 9.670199 48 H 7.097712 9.898822 12.326319 6.215568 8.357278 6 7 8 9 10 6 N 0.000000 7 N 5.203007 0.000000 8 N 7.027381 2.251544 0.000000 9 N 7.589322 10.923246 13.010420 0.000000 10 C 3.205655 2.955452 4.401862 10.342510 0.000000 11 C 2.479642 4.452606 5.824762 10.009563 1.553514 12 C 3.577015 2.420271 3.594024 10.429498 1.543455 13 C 4.635803 3.281378 4.147160 11.758917 1.526415 14 C 2.980564 5.376988 6.881289 10.011438 2.539311 15 C 1.295157 4.924448 6.455863 8.845126 2.526066 16 C 5.504947 4.074019 4.244995 12.875653 2.557989 17 C 5.433928 3.599433 4.518281 12.112262 2.540509 18 C 1.375761 6.063837 7.815599 6.845053 4.389404 19 C 6.826530 4.960355 4.705195 14.158599 3.846192 20 C 6.768731 4.566537 4.954262 13.456272 3.829658 21 C 6.082153 2.197309 1.320991 12.480315 3.520682 22 C 2.309284 6.452227 7.902139 7.752542 4.739205 23 C 7.344989 5.141124 5.021513 14.396197 4.310326 24 C 2.448339 6.836751 8.749021 5.378773 5.505046 25 C 6.508573 1.320317 1.352083 12.073301 4.057658 26 C 3.734360 7.966350 9.785421 4.820125 6.773327 27 C 2.820197 6.744473 8.839518 4.820644 5.592374 28 C 4.865045 8.864908 10.772526 3.501868 7.877309 29 C 4.201632 7.780654 9.917886 3.501867 6.883881 30 C 5.055764 8.785295 10.837158 2.586275 7.929370 31 C 6.448267 9.938345 12.015779 1.159537 9.249036 32 H 3.318588 4.917139 5.905613 10.904796 2.132878 33 H 3.016335 2.715065 4.196173 9.461541 2.150479 34 H 3.976349 3.295344 3.911193 11.031332 2.194093 35 H 2.727275 5.317011 7.084312 9.206307 2.809466 36 H 4.013092 5.451830 6.765825 10.958668 2.750613 37 H 3.219400 6.383857 7.831108 10.051168 3.485399 38 H 3.789186 2.023025 4.123979 9.713642 1.926982 39 H 5.191367 3.548495 4.891849 11.393452 2.707933 40 H 7.568425 5.763522 5.186958 15.009685 4.704455 41 H 7.498487 5.174022 5.593573 13.844808 4.699369 42 H 6.385554 3.221622 2.148508 13.037777 3.915553 43 H 3.348621 7.281472 8.626241 7.722905 5.746986 44 H 7.238773 2.096552 2.144190 12.320919 4.891288 45 H 4.094741 8.305748 9.959077 5.620099 7.045571 46 H 2.438407 6.058894 8.211887 5.637256 4.835554 47 H 5.828331 9.780636 11.619560 3.483526 8.844182 48 H 4.828216 7.978619 10.180979 3.483619 7.226904 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054489 0.000000 15 C 1.500127 2.875935 3.848034 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839910 4.483765 17 C 3.538057 3.649304 1.392199 3.572844 4.871195 18 C 3.659906 4.399539 5.860716 4.259022 2.213798 19 C 4.437052 4.368986 2.443172 4.851085 5.816029 20 C 4.712113 4.804168 2.431713 4.633003 6.126003 21 C 4.793160 2.523303 3.432002 5.994439 5.376393 22 C 3.901999 4.473134 6.136949 4.769593 2.429327 23 C 5.049811 5.066533 2.783928 5.156511 6.496899 24 C 4.919565 5.542522 6.993271 5.289494 3.573938 25 C 5.581901 3.463916 3.998491 6.491550 6.156842 26 C 6.147935 6.641508 8.275738 6.581015 4.716046 27 C 5.192991 5.851689 7.016096 5.293014 4.108645 28 C 7.334416 7.786285 9.377379 7.639412 5.959997 29 C 6.551301 7.122159 8.281910 6.557178 5.490355 30 C 7.511783 8.000717 9.384506 7.633018 6.287705 31 C 8.883469 9.330078 10.682222 8.930878 7.696157 32 H 1.090444 2.802551 2.631673 2.152811 2.108975 33 H 2.846859 1.088511 3.443914 4.168683 2.625030 34 H 2.715694 1.085498 2.893281 4.193788 3.014330 35 H 2.153030 4.160548 3.517791 1.086985 2.719778 36 H 2.163812 4.222209 2.679178 1.088689 3.432266 37 H 2.157666 4.687471 3.994589 1.088454 2.727244 38 H 3.217735 2.427648 2.677464 3.755683 3.736352 39 H 3.717579 3.897311 2.125057 3.559867 4.885357 40 H 5.154132 5.039847 3.415765 5.642140 6.465778 41 H 5.587208 5.717211 3.413990 5.323396 6.974517 42 H 4.944416 2.859159 3.757822 6.230413 5.516149 43 H 4.933502 5.329270 7.130306 5.814516 3.485268 44 H 6.436163 4.443558 4.780209 7.212102 7.011037 45 H 6.334648 6.774680 8.534178 6.909348 4.843473 46 H 4.538770 5.294553 6.183695 4.506884 3.701288 47 H 8.271934 8.666036 10.353194 8.622290 6.853583 48 H 7.011179 7.585723 8.538283 6.864780 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618416 6.743394 0.000000 19 C 1.380334 2.780297 7.972731 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410199 4.182568 6.835391 4.137868 4.804435 22 C 6.631296 7.218492 1.368563 7.985195 8.492135 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887262 7.714767 1.466507 9.230663 9.083092 25 C 4.525484 4.136481 7.346392 5.119519 4.767190 26 C 9.089884 9.062528 2.502921 10.450791 10.429981 27 C 8.090189 7.498801 2.474292 9.377730 8.863215 28 C 10.281850 10.051554 3.768555 11.632726 11.428963 29 C 9.405943 8.661329 3.750444 10.674920 10.012740 30 C 10.428274 9.876622 4.258809 11.739296 11.244493 31 C 11.771055 11.091120 5.685527 13.066030 12.446829 32 H 2.762393 3.830053 4.305484 3.980383 4.796182 33 H 4.117750 4.453520 3.629585 5.440120 5.704096 34 H 2.948158 4.200933 4.649665 4.234558 5.202916 35 H 4.558827 3.782812 4.044276 5.574255 4.941254 36 H 3.382807 2.935986 5.318169 4.157763 3.786402 37 H 4.561013 4.568261 4.300994 5.514457 5.516843 38 H 3.949657 2.843541 4.894629 4.995292 4.152084 39 H 3.343195 1.079627 6.517266 3.859879 2.142566 40 H 2.146529 3.859128 8.637465 1.078883 3.402859 41 H 3.828840 2.159428 8.837349 3.391428 1.079591 42 H 3.352339 4.695396 7.064560 4.016656 5.210441 43 H 7.543614 8.250130 2.210231 8.889177 9.512179 44 H 5.393100 4.649597 8.084451 5.858507 5.161946 45 H 9.206652 9.449143 2.733178 10.574461 10.794656 46 H 7.335912 6.550487 2.659926 8.574930 7.899373 47 H 11.206657 11.074414 4.641036 12.568238 12.452118 48 H 9.748083 8.748537 4.615037 10.958682 10.061765 21 22 23 24 25 21 C 0.000000 22 C 6.793679 0.000000 23 C 4.761526 8.800715 0.000000 24 C 7.894481 2.531961 9.737669 0.000000 25 C 2.087006 7.656730 5.202835 8.120717 0.000000 26 C 8.911755 3.018314 11.033240 1.399057 9.211040 27 C 8.137089 3.764817 9.690902 1.398694 8.027165 28 C 9.994348 4.398012 12.129389 2.417511 10.091052 29 C 9.307811 4.943788 10.916946 2.418221 9.018810 30 C 10.178114 5.202449 12.081174 2.792498 10.007147 31 C 11.433075 6.605730 13.345986 4.219235 11.120022 32 H 4.767449 4.221547 4.828849 5.677500 5.908414 33 H 3.238569 3.780550 6.088447 4.659870 3.879944 34 H 2.642439 4.405269 5.187709 5.935570 4.126641 35 H 6.315756 4.845787 5.702775 4.825114 6.493844 36 H 5.972683 5.788600 4.297505 6.343661 6.424698 37 H 6.863910 4.692885 5.909930 5.329666 7.510060 38 H 3.744500 5.590051 5.041202 5.597926 3.221771 39 H 4.668571 7.182811 3.363090 7.318381 4.214523 40 H 4.589347 8.502365 2.156370 9.958989 5.817358 41 H 5.635730 9.353862 2.136956 9.740495 5.275360 42 H 1.077117 6.821525 4.895534 8.236593 3.143421 43 H 7.509626 1.076279 9.768040 2.938032 8.440518 44 H 3.127857 8.504065 5.728023 8.730809 1.077052 45 H 9.002074 2.719901 11.277083 2.156547 9.519716 46 H 7.559051 4.026796 8.790258 2.139380 7.346950 47 H 10.826393 5.056086 13.115474 3.397032 10.980879 48 H 9.680200 5.882108 11.067736 3.398028 9.178447 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799049 6.117861 8.060057 7.492226 8.367235 33 H 5.702405 5.011364 6.811475 6.242608 7.048857 34 H 6.925460 6.452526 8.162640 7.764499 8.537456 35 H 6.176662 4.575032 7.102060 5.756499 6.926062 36 H 7.653077 6.268407 8.693771 7.497683 8.629626 37 H 6.516323 5.460033 7.589805 6.700462 7.673667 38 H 6.892677 5.300975 7.758077 6.379127 7.537783 39 H 8.694732 6.924772 9.575934 7.995251 9.268748 40 H 11.122359 10.211554 12.352704 11.536049 12.546727 41 H 11.112853 9.387635 12.037057 10.457423 11.742811 42 H 9.188838 8.633443 10.350396 9.859310 10.659961 43 H 2.908905 4.307665 4.241891 5.305521 5.281800 44 H 9.823957 8.497680 10.602582 9.381526 10.402854 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763963 0.000000 33 H 8.366972 3.319215 0.000000 34 H 9.907331 2.561734 1.772711 0.000000 35 H 8.161514 3.051414 4.244649 4.686009 0.000000 36 H 9.898744 2.502801 4.719375 4.513341 1.770776 37 H 8.971039 2.478404 4.894427 4.821805 1.768307 38 H 8.710400 4.021774 2.544114 3.481985 3.453648 39 H 10.415102 4.277504 4.487891 4.651846 3.448402 40 H 13.899909 4.516051 6.118430 4.701684 6.457460 41 H 12.880652 5.765102 6.551789 6.204422 5.487498 42 H 11.960952 4.685870 3.630720 2.540686 6.707733 43 H 6.614787 5.154999 4.595950 5.165216 5.903917 44 H 11.428388 6.842704 4.767077 5.174614 7.102712 45 H 4.570366 6.834746 5.860301 6.894693 6.662693 46 H 4.584829 5.545402 4.571827 5.994243 3.685908 47 H 2.667563 8.937713 7.673559 8.976292 8.129354 48 H 2.667334 8.014716 6.761052 8.326221 5.952550 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934684 4.792289 0.000000 39 H 3.059913 4.607869 2.382199 0.000000 40 H 4.979667 6.182974 5.966926 4.938683 0.000000 41 H 4.435889 6.201007 4.706988 2.493517 4.286020 42 H 6.207212 6.988986 4.556909 5.337664 4.232772 43 H 6.830371 5.665979 6.565114 8.234293 9.340524 44 H 7.101962 8.264599 3.738747 4.570570 6.585049 45 H 7.988444 6.768064 7.382654 9.192950 11.158960 46 H 5.410741 4.805246 4.444035 5.922300 9.458639 47 H 9.688904 8.520381 8.766458 10.624761 13.251591 48 H 7.717769 7.077290 6.503407 7.978854 11.875536 41 42 43 44 45 41 H 0.000000 42 H 6.127935 0.000000 43 H 10.392737 7.468026 0.000000 44 H 5.469954 4.156116 9.291515 0.000000 45 H 11.550853 9.159794 2.245323 10.209796 0.000000 46 H 8.376766 8.114738 4.776064 7.790075 4.281943 47 H 13.082100 11.137591 4.689751 11.500024 2.448497 48 H 10.400452 10.316876 6.323669 9.432952 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900271 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5091340714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4693169159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2401 757. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000708 -0.000003269 -0.000001939 2 9 0.000000438 -0.000003395 -0.000000802 3 9 0.000000160 -0.000000030 -0.000000526 4 8 -0.000000254 0.000001288 0.000000627 5 7 -0.000000535 -0.000001750 0.000003031 6 7 0.000000285 0.000000108 -0.000001422 7 7 -0.000000842 -0.000000189 0.000003892 8 7 -0.000001140 -0.000002369 0.000005077 9 7 -0.000000386 0.000004873 0.000000379 10 6 0.000000042 -0.000000213 0.000000057 11 6 0.000000491 -0.000000732 -0.000001860 12 6 -0.000000170 -0.000001890 0.000001304 13 6 0.000000115 -0.000000229 -0.000000144 14 6 0.000000617 0.000001072 -0.000003132 15 6 0.000000422 -0.000000952 -0.000001754 16 6 0.000000186 -0.000001749 -0.000000576 17 6 -0.000000133 0.000001408 0.000000121 18 6 0.000000380 -0.000000666 -0.000001353 19 6 0.000000268 -0.000001754 -0.000000718 20 6 -0.000000104 0.000001482 0.000000022 21 6 -0.000000686 -0.000002760 0.000003567 22 6 0.000000470 -0.000002418 -0.000001674 23 6 0.000000069 -0.000000123 -0.000000365 24 6 0.000000156 0.000000510 -0.000000983 25 6 -0.000001001 -0.000000540 0.000005349 26 6 0.000000233 -0.000000144 -0.000001015 27 6 -0.000000028 0.000002360 -0.000000585 28 6 0.000000119 0.000000957 -0.000000649 29 6 -0.000000214 0.000003504 -0.000000245 30 6 -0.000000113 0.000002793 -0.000000279 31 6 -0.000000303 0.000003976 0.000000103 32 1 0.000000669 -0.000001843 -0.000002408 33 1 -0.000000235 -0.000001644 0.000001671 34 1 0.000000022 -0.000003144 0.000000765 35 1 0.000000421 0.000002186 -0.000002588 36 1 0.000000622 0.000001327 -0.000003197 37 1 0.000000933 0.000000718 -0.000004432 38 1 -0.000000555 0.000001453 0.000001926 39 1 -0.000000258 0.000002616 0.000000457 40 1 0.000000428 -0.000002975 -0.000001032 41 1 -0.000000224 0.000002744 0.000000217 42 1 -0.000000379 -0.000004211 0.000003070 43 1 0.000000587 -0.000003415 -0.000001674 44 1 -0.000001413 0.000000409 0.000006232 45 1 0.000000414 -0.000001582 -0.000001347 46 1 -0.000000061 0.000002890 -0.000000537 47 1 0.000000122 0.000000410 -0.000000713 48 1 -0.000000344 0.000004904 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000037 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= -3.91D-11 DEPred=-2.36D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00096 0.00223 0.00333 0.00376 0.00620 Eigenvalues --- 0.00834 0.01005 0.01327 0.01415 0.01607 Eigenvalues --- 0.01774 0.01865 0.01942 0.02117 0.02122 Eigenvalues --- 0.02180 0.02189 0.02205 0.02228 0.02234 Eigenvalues --- 0.02234 0.02246 0.02257 0.02269 0.02286 Eigenvalues --- 0.02300 0.02316 0.02320 0.02334 0.02509 Eigenvalues --- 0.02540 0.02577 0.03274 0.03598 0.04045 Eigenvalues --- 0.04961 0.05189 0.05397 0.05513 0.05655 Eigenvalues --- 0.05680 0.05749 0.05997 0.06441 0.06595 Eigenvalues --- 0.07743 0.08269 0.08634 0.09372 0.12586 Eigenvalues --- 0.14950 0.15445 0.15550 0.15967 0.15992 Eigenvalues --- 0.15995 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16020 0.16048 0.16077 0.16548 0.17331 Eigenvalues --- 0.18054 0.19825 0.20258 0.21952 0.22157 Eigenvalues --- 0.22797 0.22861 0.23146 0.24000 0.24078 Eigenvalues --- 0.24289 0.24599 0.24752 0.24981 0.25059 Eigenvalues --- 0.25223 0.25900 0.26328 0.26882 0.27647 Eigenvalues --- 0.28628 0.29435 0.29737 0.30428 0.31872 Eigenvalues --- 0.33131 0.33638 0.34494 0.34950 0.34991 Eigenvalues --- 0.35024 0.35140 0.35249 0.35466 0.35840 Eigenvalues --- 0.35935 0.35943 0.35970 0.36020 0.36061 Eigenvalues --- 0.36145 0.36328 0.36476 0.36548 0.36776 Eigenvalues --- 0.37705 0.41490 0.42338 0.42972 0.43350 Eigenvalues --- 0.43775 0.44979 0.45613 0.46321 0.46978 Eigenvalues --- 0.47169 0.47431 0.48019 0.48207 0.48464 Eigenvalues --- 0.48597 0.49654 0.50013 0.51107 0.52568 Eigenvalues --- 0.53470 0.53784 0.56063 0.57450 0.61782 Eigenvalues --- 0.65484 0.66876 1.28470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.33958741D-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: 0.50618 0.49382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002645 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 3.29451 0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 -0.00000 -0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 -0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 0.00000 0.00000 -0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 0.00000 2.55507 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 0.00000 -0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 -0.00000 0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 -0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 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-3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.317677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565462 2.600270 2 9 0 -3.557370 -0.953311 1.730693 3 9 0 -6.923473 -0.956976 -1.511524 4 8 0 -0.782680 0.321565 -1.211038 5 7 0 -2.189113 1.986010 0.814470 6 7 0 1.564805 -1.041872 0.234379 7 7 0 -1.981127 2.728942 -0.293590 8 7 0 -3.804579 3.455138 0.809638 9 7 0 8.665364 0.763637 -1.745525 10 6 0 -1.503738 -0.182150 -0.113746 11 6 0 -0.863229 -1.543671 0.272796 12 6 0 -1.379959 0.813897 1.058783 13 6 0 -2.968528 -0.394373 -0.486966 14 6 0 -0.774299 -2.471388 -0.935577 15 6 0 0.493060 -1.361754 0.887425 16 6 0 -3.929557 -0.772192 0.443532 17 6 0 -3.407224 -0.214697 -1.795966 18 6 0 2.657876 -0.933080 1.062678 19 6 0 -5.260600 -0.967912 0.134763 20 6 0 -4.734067 -0.400659 -2.159108 21 6 0 -3.284862 2.422201 1.448349 22 6 0 2.398483 -1.180474 2.383463 23 6 0 -5.637345 -0.774455 -1.182098 24 6 0 3.955105 -0.572921 0.481192 25 6 0 -2.974953 3.596996 -0.248532 26 6 0 5.120973 -0.531367 1.253452 27 6 0 4.035306 -0.262217 -0.880195 28 6 0 6.332757 -0.187278 0.687125 29 6 0 5.242420 0.082503 -1.458146 30 6 0 6.399861 0.122181 -0.675547 31 6 0 7.649651 0.476232 -1.265678 32 1 0 -1.516937 -1.985107 1.025702 33 1 0 -0.337437 1.115221 1.143686 34 1 0 -1.704091 0.377407 1.998315 35 1 0 -0.100701 -2.048341 -1.676409 36 1 0 -1.755739 -2.607421 -1.386706 37 1 0 -0.394025 -3.445187 -0.632526 38 1 0 -1.025546 1.257979 -1.301440 39 1 0 -2.679314 0.072181 -2.539903 40 1 0 -5.971863 -1.256600 0.892887 41 1 0 -5.067177 -0.260399 -3.176400 42 1 0 -3.652504 1.968807 2.353587 43 1 0 3.073156 -1.159021 3.221755 44 1 0 -3.096785 4.356198 -1.002726 45 1 0 5.086767 -0.774311 2.305878 46 1 0 3.134923 -0.294523 -1.475014 47 1 0 7.228194 -0.158856 1.290674 48 1 0 5.295596 0.321696 -2.510352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432939 0.000000 3 F 8.723520 4.673610 0.000000 4 O 4.519312 4.240047 6.279674 0.000000 5 N 4.941421 3.369154 6.040330 2.975083 0.000000 6 N 2.557700 5.336992 8.666386 3.075529 4.857621 7 N 5.852710 4.487900 6.284595 2.841382 1.350186 8 N 7.008686 4.510419 5.880650 4.799405 2.183596 9 N 9.328720 12.822918 15.685251 9.473470 11.219066 10 C 3.786992 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543692 2.883680 6.361841 2.398171 1.445084 13 C 4.970021 2.361600 4.124055 2.411386 2.822667 14 C 3.954061 4.142347 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805368 2.977352 4.290326 16 C 5.209873 1.352076 3.580492 3.719777 3.282442 17 C 6.196914 3.606303 3.604981 2.741888 3.625091 18 C 2.533555 6.251075 9.921156 4.310608 5.663567 19 C 6.520469 2.334137 2.339984 4.850330 4.315286 20 C 7.351253 4.101291 2.349969 4.127215 4.584228 21 C 5.785950 3.398244 5.780932 4.212592 1.338929 22 C 1.710414 5.995824 10.105432 5.029549 5.790889 23 C 7.461947 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625171 11.066249 5.109829 6.664129 25 C 6.972306 4.996182 6.158297 4.057207 2.083937 26 C 4.692823 8.701691 12.365068 6.454015 7.743852 27 C 4.962944 8.058727 10.998914 4.864488 6.831530 28 C 6.063827 9.974490 13.459351 7.381828 8.795548 29 C 6.277199 9.416895 12.210336 6.034902 8.000988 30 C 6.748621 10.300152 13.393083 7.205234 8.914286 31 C 8.171461 11.688420 14.645493 8.433926 10.168959 32 H 2.788692 2.392694 6.060132 3.295888 4.033139 33 H 3.237561 3.871870 7.397297 2.524451 2.072525 34 H 3.184436 2.297189 6.429735 3.339470 2.055320 35 H 4.386372 4.975540 6.911475 2.509605 5.180920 36 H 4.820888 3.962339 5.426327 3.091385 5.112005 37 H 3.909510 4.669154 7.042551 3.830685 5.900342 38 H 5.131664 4.527005 6.303626 0.971611 2.522101 39 H 6.390373 4.478907 4.486603 2.329227 3.892925 40 H 6.938435 2.573651 2.603176 5.817622 4.982958 41 H 8.298648 5.180656 2.588989 4.749552 5.408942 42 H 5.647993 2.989284 5.847950 4.863728 2.123838 43 H 2.442647 6.799225 11.062429 6.058817 6.586176 44 H 7.925628 5.989542 6.567514 4.655829 3.121516 45 H 4.421966 8.665102 12.603642 6.929650 7.923515 46 H 4.891788 7.449654 10.080253 3.974526 6.227995 47 H 6.760979 10.823732 14.448494 8.406156 9.670206 48 H 7.097713 9.898844 12.326326 6.215598 8.357347 6 7 8 9 10 6 N 0.000000 7 N 5.203021 0.000000 8 N 7.027397 2.251544 0.000000 9 N 7.589322 10.923292 13.010477 0.000000 10 C 3.205662 2.955452 4.401860 10.342526 0.000000 11 C 2.479642 4.452607 5.824760 10.009563 1.553514 12 C 3.577032 2.420270 3.594024 10.429534 1.543455 13 C 4.635807 3.281379 4.147155 11.758929 1.526415 14 C 2.980558 5.376989 6.881285 10.011425 2.539311 15 C 1.295157 4.924448 6.455866 8.845126 2.526066 16 C 5.504951 4.074023 4.244994 12.875666 2.557989 17 C 5.433930 3.599430 4.518269 12.112269 2.540509 18 C 1.375761 6.063844 7.815613 6.845054 4.389407 19 C 6.826533 4.960359 4.705191 14.158609 3.846192 20 C 6.768732 4.566534 4.954248 13.456276 3.829658 21 C 6.082171 2.197309 1.320991 12.480367 3.520680 22 C 2.309284 6.452219 7.902140 7.752542 4.739202 23 C 7.344991 5.141125 5.021504 14.396203 4.310326 24 C 2.448339 6.836771 8.749048 5.378773 5.505054 25 C 6.508587 1.320317 1.352083 12.073354 4.057657 26 C 3.734361 7.966352 9.785431 4.820125 6.773328 27 C 2.820197 6.744524 8.839574 4.820644 5.592393 28 C 4.865046 8.864920 10.772548 3.501868 7.877314 29 C 4.201632 7.780711 9.917949 3.501867 6.883901 30 C 5.055764 8.785332 10.837204 2.586275 7.929383 31 C 6.448268 9.938387 12.015832 1.159537 9.249051 32 H 3.318587 4.917139 5.905612 10.904794 2.132878 33 H 3.016358 2.715064 4.196174 9.461584 2.150480 34 H 3.976368 3.295344 3.911194 11.031368 2.194093 35 H 2.727269 5.317012 7.084308 9.206296 2.809465 36 H 4.013087 5.451831 6.765818 10.958656 2.750613 37 H 3.219388 6.383857 7.831105 10.051143 3.485399 38 H 3.789192 2.023024 4.123977 9.713667 1.926982 39 H 5.191368 3.548488 4.891835 11.393457 2.707934 40 H 7.568428 5.763527 5.186957 15.009696 4.704455 41 H 7.498487 5.174017 5.593556 13.844809 4.699369 42 H 6.385573 3.221622 2.148508 13.037830 3.915551 43 H 3.348621 7.281461 8.626240 7.722906 5.746982 44 H 7.238785 2.096552 2.144189 12.320973 4.891287 45 H 4.094742 8.305729 9.959067 5.620099 7.045565 46 H 2.438406 6.058966 8.211960 5.637256 4.835582 47 H 5.828332 9.780637 11.619571 3.483526 8.844183 48 H 4.828216 7.978695 10.181060 3.483619 7.226931 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839903 4.483767 17 C 3.538059 3.649301 1.392199 3.572845 4.871195 18 C 3.659906 4.399552 5.860719 4.259019 2.213798 19 C 4.437052 4.368986 2.443172 4.851079 5.816031 20 C 4.712115 4.804166 2.431713 4.633002 6.126004 21 C 4.793160 2.523303 3.431997 5.994435 5.376398 22 C 3.901999 4.473133 6.136948 4.769595 2.429327 23 C 5.049812 5.066532 2.783928 5.156507 6.496900 24 C 4.919565 5.542543 6.993276 5.289487 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156843 26 C 6.147935 6.641517 8.275739 6.581015 4.716046 27 C 5.192991 5.851731 7.016109 5.292996 4.108646 28 C 7.334417 7.786300 9.377382 7.639409 5.959998 29 C 6.551301 7.122203 8.281925 6.557160 5.490355 30 C 7.511784 8.000749 9.384515 7.633007 6.287706 31 C 8.883469 9.330112 10.682232 8.930866 7.696157 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168686 2.625033 34 H 2.715696 1.085498 2.893279 4.193789 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427647 2.677465 3.755684 3.736349 39 H 3.717583 3.897308 2.125057 3.559872 4.885356 40 H 5.154131 5.039848 3.415765 5.642132 6.465781 41 H 5.587211 5.717207 3.413990 5.323397 6.974517 42 H 4.944416 2.859159 3.757816 6.230408 5.516155 43 H 4.933502 5.329267 7.130305 5.814519 3.485268 44 H 6.436162 4.443558 4.780207 7.212100 7.011037 45 H 6.334649 6.774673 8.534173 6.909356 4.843474 46 H 4.538769 5.294609 6.183715 4.506857 3.701289 47 H 8.271935 8.666044 10.353194 8.622291 6.853583 48 H 7.011179 7.585778 8.538302 6.864755 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743394 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410197 4.182557 6.835407 4.137864 4.804423 22 C 6.631299 7.218490 1.368563 7.985199 8.492134 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887269 7.714769 1.466507 9.230669 9.083092 25 C 4.525486 4.136473 7.346401 5.119520 4.767182 26 C 9.089887 9.062526 2.502921 10.450794 10.429979 27 C 8.090202 7.498810 2.474293 9.377741 8.863221 28 C 10.281855 10.051553 3.768555 11.632731 11.428962 29 C 9.405958 8.661339 3.750444 10.674932 10.012746 30 C 10.428285 9.876627 4.258809 11.739305 11.244495 31 C 11.771067 11.091126 5.685527 13.066039 12.446832 32 H 2.762394 3.830059 4.305484 3.980386 4.796188 33 H 4.117751 4.453519 3.629600 5.440120 5.704095 34 H 2.948157 4.200930 4.649682 4.234557 5.202913 35 H 4.558820 3.782809 4.044273 5.574247 4.941249 36 H 3.382797 2.935988 5.318166 4.157753 3.786403 37 H 4.561007 4.568264 4.300987 5.514452 5.516845 38 H 3.949659 2.843540 4.894629 4.995294 4.152084 39 H 3.343195 1.079627 6.517264 3.859879 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352334 4.695385 7.064579 4.016649 5.210428 43 H 7.543617 8.250127 2.210231 8.889181 9.512178 44 H 5.393103 4.649590 8.084459 5.858510 5.161938 45 H 9.206652 9.449136 2.733179 10.574461 10.794651 46 H 7.335930 6.550502 2.659926 8.574943 7.899383 47 H 11.206661 11.074411 4.641036 12.568241 12.452114 48 H 9.748101 8.748551 4.615037 10.958695 10.061775 21 22 23 24 25 21 C 0.000000 22 C 6.793683 0.000000 23 C 4.761517 8.800717 0.000000 24 C 7.894509 2.531961 9.737671 0.000000 25 C 2.087006 7.656725 5.202832 8.120739 0.000000 26 C 8.911768 3.018313 11.033240 1.399057 9.211045 27 C 8.137142 3.764817 9.690909 1.398694 8.027219 28 C 9.994370 4.398012 12.129390 2.417511 10.091068 29 C 9.307870 4.943789 10.916953 2.418221 9.018871 30 C 10.178158 5.202450 12.081179 2.792498 10.007188 31 C 11.433124 6.605730 13.345991 4.219236 11.120070 32 H 4.767448 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780545 6.088446 4.659896 3.879944 34 H 2.642439 4.405275 5.187707 5.935594 4.126641 35 H 6.315753 4.845789 5.702767 4.825108 6.493842 36 H 5.972676 5.788602 4.297499 6.343655 6.424695 37 H 6.863907 4.692890 5.909928 5.329653 7.510058 38 H 3.744498 5.590040 5.041202 5.597934 3.221770 39 H 4.668559 7.182807 3.363090 7.318380 4.214511 40 H 4.589346 8.502371 2.156370 9.958996 5.817362 41 H 5.635716 9.353860 2.136957 9.740494 5.275349 42 H 1.077117 6.821533 4.895523 8.236622 3.143421 43 H 7.509628 1.076279 9.768042 2.938032 8.440510 44 H 3.127857 8.504057 5.728021 8.730829 1.077052 45 H 9.002067 2.719900 11.277081 2.156547 9.519699 46 H 7.559119 4.026798 8.790269 2.139380 7.347024 47 H 10.826406 5.056085 13.115474 3.397032 10.980883 48 H 9.680274 5.882109 11.067746 3.398028 9.178529 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799050 6.117859 8.060057 7.492224 8.367234 33 H 5.702414 5.011418 6.811493 6.242662 7.048895 34 H 6.925473 6.452566 8.162659 7.764541 8.537489 35 H 6.176663 4.575013 7.102058 5.756481 6.926052 36 H 7.653077 6.268391 8.693769 7.497667 8.629617 37 H 6.516322 5.460001 7.589798 6.700429 7.673647 38 H 6.892672 5.301006 7.758079 6.379161 7.537802 39 H 8.694728 6.924780 9.575931 7.995259 9.268751 40 H 11.122364 10.211565 12.352711 11.536061 12.546736 41 H 11.112849 9.387639 12.037054 10.457426 11.742811 42 H 9.188854 8.633495 10.350421 9.859367 10.660006 43 H 2.908903 4.307666 4.241890 5.305522 5.281800 44 H 9.823959 8.497734 10.602595 9.381589 10.402895 45 H 1.080645 3.393947 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367013 3.319213 0.000000 34 H 9.907366 2.561732 1.772711 0.000000 35 H 8.161502 3.051414 4.244655 4.686011 0.000000 36 H 9.898733 2.502801 4.719377 4.513338 1.770776 37 H 8.971016 2.478404 4.894430 4.821806 1.768307 38 H 8.710422 4.021774 2.544114 3.481984 3.453649 39 H 10.415106 4.277510 4.487889 4.651843 3.448403 40 H 13.899919 4.516052 6.118431 4.701684 6.457451 41 H 12.880652 5.765109 6.551787 6.204419 5.487494 42 H 11.961002 4.685868 3.630721 2.540686 6.707730 43 H 6.614787 5.155000 4.595943 5.165220 5.903920 44 H 11.428437 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834748 5.860291 6.894693 6.662701 46 H 4.584829 5.545400 4.571897 5.994293 3.685878 47 H 2.667563 8.937714 7.673568 8.976305 8.129356 48 H 2.667334 8.014713 6.761119 8.326271 5.952525 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059922 4.607875 2.382196 0.000000 40 H 4.979655 6.182967 5.966929 4.938683 0.000000 41 H 4.435892 6.201010 4.706987 2.493517 4.286020 42 H 6.207203 6.988983 4.556907 5.337652 4.232768 43 H 6.830373 5.665984 6.565101 8.234287 9.340531 44 H 7.101960 8.264597 3.738746 4.570558 6.585054 45 H 7.988451 6.768077 7.382637 9.192941 11.158962 46 H 5.410718 4.805200 4.444085 5.922315 9.458652 47 H 9.688905 8.520380 8.766453 10.624755 13.251596 48 H 7.717747 7.077247 6.503456 7.978868 11.875550 41 42 43 44 45 41 H 0.000000 42 H 6.127920 0.000000 43 H 10.392734 7.468033 0.000000 44 H 5.469943 4.156116 9.291504 0.000000 45 H 11.550847 9.159794 2.245320 10.209775 0.000000 46 H 8.376773 8.114802 4.776067 7.790150 4.281943 47 H 13.082095 11.137608 4.689749 11.500025 2.448497 48 H 10.400458 10.316946 6.323671 9.433038 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900278 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5086036823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4687865225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 808 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1299 384. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000678 -0.000003277 -0.000002036 2 9 0.000000396 -0.000003365 -0.000000882 3 9 0.000000057 -0.000000042 -0.000000556 4 8 -0.000000252 0.000001418 0.000000622 5 7 -0.000000585 -0.000001665 0.000002879 6 7 0.000000246 0.000000140 -0.000001406 7 7 -0.000000979 -0.000000301 0.000004122 8 7 -0.000001121 -0.000002124 0.000005121 9 7 -0.000000332 0.000004930 0.000000359 10 6 -0.000000056 -0.000000269 0.000000054 11 6 0.000000479 -0.000000654 -0.000001847 12 6 -0.000000220 -0.000001771 0.000001357 13 6 -0.000000018 -0.000000270 -0.000000160 14 6 0.000000608 0.000001027 -0.000003101 15 6 0.000000433 -0.000001028 -0.000001728 16 6 0.000000364 -0.000001724 -0.000000594 17 6 -0.000000059 0.000001367 0.000000245 18 6 0.000000381 -0.000000637 -0.000001307 19 6 0.000000274 -0.000001744 -0.000000651 20 6 -0.000000056 0.000001487 -0.000000031 21 6 -0.000000414 -0.000003068 0.000003674 22 6 0.000000521 -0.000002479 -0.000001664 23 6 0.000000102 -0.000000101 -0.000000381 24 6 0.000000164 0.000000507 -0.000000977 25 6 -0.000000946 -0.000000573 0.000005081 26 6 0.000000305 -0.000000167 -0.000001017 27 6 0.000000001 0.000002401 -0.000000633 28 6 0.000000114 0.000000974 -0.000000848 29 6 -0.000000038 0.000003539 -0.000000136 30 6 -0.000000019 0.000002828 -0.000000311 31 6 -0.000000612 0.000003857 0.000000243 32 1 0.000000657 -0.000001829 -0.000002398 33 1 -0.000000271 -0.000001647 0.000001657 34 1 0.000000052 -0.000003159 0.000000755 35 1 0.000000427 0.000002200 -0.000002595 36 1 0.000000629 0.000001326 -0.000003198 37 1 0.000000938 0.000000713 -0.000004438 38 1 -0.000000507 0.000001401 0.000001892 39 1 -0.000000286 0.000002582 0.000000462 40 1 0.000000409 -0.000002963 -0.000001015 41 1 -0.000000242 0.000002729 0.000000215 42 1 -0.000000420 -0.000004214 0.000003098 43 1 0.000000608 -0.000003412 -0.000001681 44 1 -0.000001437 0.000000442 0.000006219 45 1 0.000000396 -0.000001618 -0.000001340 46 1 -0.000000090 0.000002916 -0.000000534 47 1 0.000000099 0.000000380 -0.000000717 48 1 -0.000000376 0.000004938 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000052 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 DE= -2.96D-11 DEPred=-1.32D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00105 0.00253 0.00338 0.00403 0.00631 Eigenvalues --- 0.00818 0.01007 0.01329 0.01428 0.01606 Eigenvalues --- 0.01747 0.01868 0.01949 0.02117 0.02122 Eigenvalues --- 0.02180 0.02188 0.02206 0.02228 0.02232 Eigenvalues --- 0.02238 0.02244 0.02257 0.02273 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02334 0.02510 Eigenvalues --- 0.02541 0.02574 0.03274 0.03615 0.04021 Eigenvalues --- 0.04960 0.05170 0.05399 0.05504 0.05637 Eigenvalues --- 0.05679 0.05747 0.06007 0.06419 0.06597 Eigenvalues --- 0.07726 0.08233 0.08622 0.09305 0.12502 Eigenvalues --- 0.14778 0.15340 0.15565 0.15965 0.15986 Eigenvalues --- 0.15991 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16020 0.16050 0.16073 0.16513 0.17320 Eigenvalues --- 0.17985 0.19734 0.20239 0.21880 0.22128 Eigenvalues --- 0.22649 0.22851 0.23091 0.23949 0.24004 Eigenvalues --- 0.24308 0.24595 0.24745 0.24980 0.25066 Eigenvalues --- 0.25229 0.25897 0.26379 0.26881 0.27545 Eigenvalues --- 0.28585 0.29416 0.29744 0.30307 0.31757 Eigenvalues --- 0.33129 0.33602 0.34464 0.34935 0.34991 Eigenvalues --- 0.35024 0.35120 0.35242 0.35426 0.35823 Eigenvalues --- 0.35930 0.35942 0.35970 0.36021 0.36061 Eigenvalues --- 0.36147 0.36320 0.36474 0.36535 0.36765 Eigenvalues --- 0.37665 0.41593 0.42402 0.42973 0.43256 Eigenvalues --- 0.43681 0.44945 0.45404 0.46244 0.46795 Eigenvalues --- 0.47136 0.47439 0.47993 0.48190 0.48400 Eigenvalues --- 0.48643 0.49539 0.50058 0.51127 0.52475 Eigenvalues --- 0.53511 0.53792 0.56054 0.57436 0.61563 Eigenvalues --- 0.65488 0.66950 1.28438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.77751996D-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: 0.21760 0.78240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001624 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 3.29451 0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 -0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 -0.00000 0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 -0.00000 0.00000 0.00000 2.55507 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.93572 0.00000 -0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 -0.00000 0.00000 2.60845 R30 2.62323 0.00000 -0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 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-0.00000 0.00000 -3.14092 D115 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.13992 -0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.288446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746125 -1.565451 2.600278 2 9 0 -3.557373 -0.953311 1.730693 3 9 0 -6.923468 -0.956984 -1.511532 4 8 0 -0.782678 0.321566 -1.211033 5 7 0 -2.189118 1.986013 0.814469 6 7 0 1.564806 -1.041870 0.234384 7 7 0 -1.981128 2.728944 -0.293591 8 7 0 -3.804590 3.455136 0.809625 9 7 0 8.665362 0.763630 -1.745535 10 6 0 -1.503738 -0.182148 -0.113741 11 6 0 -0.863227 -1.543667 0.272804 12 6 0 -1.379964 0.813902 1.058786 13 6 0 -2.968527 -0.394373 -0.486965 14 6 0 -0.774297 -2.471388 -0.935567 15 6 0 0.493061 -1.361748 0.887432 16 6 0 -3.929557 -0.772194 0.443531 17 6 0 -3.407220 -0.214699 -1.795966 18 6 0 2.657878 -0.933076 1.062681 19 6 0 -5.260599 -0.967916 0.134759 20 6 0 -4.734061 -0.400664 -2.159111 21 6 0 -3.284873 2.422201 1.448341 22 6 0 2.398487 -1.180466 2.383468 23 6 0 -5.637341 -0.774461 -1.182103 24 6 0 3.955106 -0.572921 0.481193 25 6 0 -2.974957 3.596995 -0.248540 26 6 0 5.120981 -0.531396 1.253444 27 6 0 4.035300 -0.262190 -0.880188 28 6 0 6.332764 -0.187310 0.687115 29 6 0 5.242413 0.082529 -1.458142 30 6 0 6.399861 0.122178 -0.675551 31 6 0 7.649650 0.476227 -1.265685 32 1 0 -1.516936 -1.985102 1.025711 33 1 0 -0.337442 1.115227 1.143691 34 1 0 -1.704097 0.377413 1.998317 35 1 0 -0.100700 -2.048341 -1.676399 36 1 0 -1.755737 -2.607423 -1.386694 37 1 0 -0.394021 -3.445185 -0.632513 38 1 0 -1.025545 1.257980 -1.301438 39 1 0 -2.679308 0.072179 -2.539902 40 1 0 -5.971863 -1.256605 0.892881 41 1 0 -5.067169 -0.260405 -3.176404 42 1 0 -3.652518 1.968806 2.353576 43 1 0 3.073160 -1.159009 3.221759 44 1 0 -3.096786 4.356197 -1.002735 45 1 0 5.086781 -0.774365 2.305865 46 1 0 3.134912 -0.294473 -1.475001 47 1 0 7.228207 -0.158911 1.290656 48 1 0 5.295583 0.321743 -2.510343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723524 4.673610 0.000000 4 O 4.519310 4.240047 6.279673 0.000000 5 N 4.941424 3.369156 6.040329 2.975082 0.000000 6 N 2.557700 5.336994 8.666385 3.075527 4.857625 7 N 5.852710 4.487903 6.284598 2.841382 1.350186 8 N 7.008690 4.510419 5.880644 4.799403 2.183596 9 N 9.328720 12.822921 15.685244 9.473466 11.219072 10 C 3.786992 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119677 6.344649 2.384818 3.809203 12 C 3.543695 2.883680 6.361840 2.398171 1.445084 13 C 4.970023 2.361600 4.124055 2.411386 2.822666 14 C 3.954062 4.142343 6.359045 2.806518 4.993272 15 C 1.743381 4.157394 7.805368 2.977350 4.290328 16 C 5.209877 1.352076 3.580492 3.719777 3.282442 17 C 6.196916 3.606303 3.604981 2.741888 3.625090 18 C 2.533555 6.251080 9.921156 4.310607 5.663574 19 C 6.520473 2.334137 2.339984 4.850330 4.315287 20 C 7.351256 4.101291 2.349969 4.127215 4.584227 21 C 5.785955 3.398244 5.780927 4.212590 1.338929 22 C 1.710414 5.995830 10.105434 5.029547 5.790895 23 C 7.461951 3.583662 1.340134 4.976934 4.847345 24 C 3.971548 7.625175 11.066247 5.109827 6.664136 25 C 6.972307 4.996184 6.158297 4.057206 2.083937 26 C 4.692823 8.701701 12.365070 6.454020 7.743875 27 C 4.962943 8.058724 10.998906 4.864477 6.831520 28 C 6.063827 9.974499 13.459351 7.381831 8.795569 29 C 6.277198 9.416893 12.210327 6.034892 8.000979 30 C 6.748620 10.300155 13.393078 7.205231 8.914292 31 C 8.171461 11.688423 14.645487 8.433923 10.168965 32 H 2.788694 2.392693 6.060134 3.295888 4.033139 33 H 3.237560 3.871870 7.397297 2.524452 2.072525 34 H 3.184441 2.297189 6.429734 3.339470 2.055320 35 H 4.386373 4.975536 6.911469 2.509606 5.180920 36 H 4.820889 3.962333 5.426323 3.091387 5.112005 37 H 3.909510 4.669151 7.042548 3.830686 5.900342 38 H 5.131663 4.527005 6.303626 0.971611 2.522101 39 H 6.390374 4.478907 4.486603 2.329226 3.892923 40 H 6.938441 2.573651 2.603177 5.817622 4.982959 41 H 8.298650 5.180656 2.588989 4.749552 5.408940 42 H 5.648000 2.989281 5.847942 4.863725 2.123838 43 H 2.442647 6.799232 11.062433 6.058815 6.586181 44 H 7.925629 5.989544 6.567516 4.655828 3.121516 45 H 4.421966 8.665117 12.603648 6.929660 7.923551 46 H 4.891787 7.449645 10.080241 3.974505 6.227968 47 H 6.760980 10.823744 14.448498 8.406163 9.670236 48 H 7.097712 9.898838 12.326312 6.215582 8.357328 6 7 8 9 10 6 N 0.000000 7 N 5.203023 0.000000 8 N 7.027401 2.251544 0.000000 9 N 7.589322 10.923294 13.010486 0.000000 10 C 3.205663 2.955453 4.401858 10.342525 0.000000 11 C 2.479642 4.452608 5.824759 10.009562 1.553514 12 C 3.577037 2.420270 3.594024 10.429540 1.543455 13 C 4.635807 3.281381 4.147151 11.758926 1.526415 14 C 2.980556 5.376990 6.881282 10.011421 2.539311 15 C 1.295157 4.924448 6.455867 8.845125 2.526066 16 C 5.504952 4.074026 4.244992 12.875665 2.557989 17 C 5.433928 3.599431 4.518262 12.112262 2.540509 18 C 1.375761 6.063848 7.815621 6.845053 4.389409 19 C 6.826533 4.960362 4.705188 14.158607 3.846192 20 C 6.768729 4.566536 4.954241 13.456269 3.829658 21 C 6.082176 2.197309 1.320991 12.480377 3.520678 22 C 2.309284 6.452221 7.902148 7.752542 4.739203 23 C 7.344989 5.141127 5.021498 14.396197 4.310326 24 C 2.448339 6.836774 8.749057 5.378772 5.505055 25 C 6.508589 1.320317 1.352083 12.073358 4.057657 26 C 3.734360 7.966372 9.785460 4.820125 6.773335 27 C 2.820197 6.744508 8.839561 4.820644 5.592386 28 C 4.865045 8.864938 10.772575 3.501868 7.877319 29 C 4.201632 7.780696 9.917938 3.501867 6.883895 30 C 5.055764 8.785335 10.837212 2.586275 7.929383 31 C 6.448267 9.938390 12.015840 1.159537 9.249051 32 H 3.318587 4.917140 5.905611 10.904793 2.132879 33 H 3.016364 2.715063 4.196175 9.461592 2.150480 34 H 3.976374 3.295344 3.911194 11.031377 2.194093 35 H 2.727268 5.317013 7.084305 9.206291 2.809465 36 H 4.013086 5.451833 6.765813 10.958652 2.750613 37 H 3.219385 6.383858 7.831102 10.051138 3.485399 38 H 3.789192 2.023025 4.123975 9.713665 1.926982 39 H 5.191366 3.548488 4.891828 11.393448 2.707934 40 H 7.568429 5.763531 5.186955 15.009695 4.704455 41 H 7.498484 5.174019 5.593548 13.844798 4.699369 42 H 6.385579 3.221622 2.148508 13.037842 3.915548 43 H 3.348621 7.281463 8.626248 7.722906 5.746983 44 H 7.238787 2.096552 2.144189 12.320975 4.891287 45 H 4.094740 8.305762 9.959110 5.620099 7.045577 46 H 2.438407 6.058931 8.211928 5.637256 4.835567 47 H 5.828331 9.780665 11.619609 3.483525 8.844192 48 H 4.828216 7.978668 10.181036 3.483619 7.226920 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054484 0.000000 15 C 1.500127 2.875941 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839900 4.483768 17 C 3.538060 3.649301 1.392199 3.572844 4.871195 18 C 3.659906 4.399558 5.860720 4.259017 2.213798 19 C 4.437051 4.368986 2.443172 4.851075 5.816032 20 C 4.712115 4.804165 2.431713 4.633000 6.126004 21 C 4.793158 2.523303 3.431993 5.994432 5.376400 22 C 3.901999 4.473139 6.136950 4.769594 2.429327 23 C 5.049812 5.066532 2.783928 5.156504 6.496900 24 C 4.919564 5.542550 6.993276 5.289484 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147934 6.641536 8.275744 6.581006 4.716046 27 C 5.192990 5.851724 7.016102 5.293000 4.108645 28 C 7.334416 7.786317 9.377385 7.639400 5.959997 29 C 6.551300 7.122198 8.281917 6.557162 5.490355 30 C 7.511782 8.000755 9.384513 7.633003 6.287705 31 C 8.883468 9.330118 10.682230 8.930862 7.696157 32 H 1.090444 2.802549 2.631677 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168688 2.625035 34 H 2.715696 1.085497 2.893279 4.193789 3.014341 35 H 2.153030 4.160552 3.517783 1.086985 2.719779 36 H 2.163812 4.222208 2.679172 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727244 38 H 3.217734 2.427647 2.677464 3.755685 3.736347 39 H 3.717583 3.897307 2.125057 3.559872 4.885355 40 H 5.154130 5.039848 3.415765 5.642128 6.465782 41 H 5.587211 5.717207 3.413990 5.323396 6.974517 42 H 4.944414 2.859159 3.757810 6.230404 5.516158 43 H 4.933502 5.329272 7.130307 5.814518 3.485268 44 H 6.436162 4.443558 4.780208 7.212099 7.011037 45 H 6.334648 6.774702 8.534183 6.909342 4.843473 46 H 4.538769 5.294588 6.183701 4.506868 3.701289 47 H 8.271934 8.666068 10.353200 8.622279 6.853583 48 H 7.011178 7.585765 8.538290 6.864762 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618424 6.743392 0.000000 19 C 1.380333 2.780297 7.972737 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410194 4.182552 6.835416 4.137861 4.804417 22 C 6.631303 7.218490 1.368563 7.985203 8.492135 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887271 7.714766 1.466507 9.230670 9.083089 25 C 4.525487 4.136471 7.346406 5.119521 4.767181 26 C 9.089894 9.062527 2.502921 10.450799 10.429980 27 C 8.090197 7.498800 2.474292 9.377735 8.863211 28 C 10.281861 10.051554 3.768555 11.632735 11.428961 29 C 9.405952 8.661328 3.750444 10.674925 10.012735 30 C 10.428285 9.876621 4.258809 11.739303 11.244489 31 C 11.771066 11.091120 5.685527 13.066037 12.446825 32 H 2.762394 3.830061 4.305484 3.980387 4.796190 33 H 4.117751 4.453518 3.629608 5.440120 5.704094 34 H 2.948156 4.200929 4.649691 4.234556 5.202912 35 H 4.558816 3.782805 4.044271 5.574242 4.941244 36 H 3.382792 2.935988 5.318164 4.157747 3.786401 37 H 4.561005 4.568263 4.300984 5.514449 5.516843 38 H 3.949659 2.843539 4.894629 4.995294 4.152083 39 H 3.343195 1.079627 6.517262 3.859880 2.142566 40 H 2.146529 3.859128 8.637473 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352328 4.695377 7.064590 4.016642 5.210420 43 H 7.543621 8.250128 2.210231 8.889186 9.512180 44 H 5.393105 4.649589 8.084462 5.858512 5.161937 45 H 9.206663 9.449142 2.733178 10.574471 10.794657 46 H 7.335918 6.550486 2.659926 8.574932 7.899368 47 H 11.206669 11.074414 4.641036 12.568248 12.452116 48 H 9.748091 8.748536 4.615037 10.958685 10.061760 21 22 23 24 25 21 C 0.000000 22 C 6.793692 0.000000 23 C 4.761511 8.800720 0.000000 24 C 7.894519 2.531961 9.737670 0.000000 25 C 2.087006 7.656729 5.202832 8.120744 0.000000 26 C 8.911795 3.018314 11.033243 1.399057 9.211068 27 C 8.137133 3.764817 9.690901 1.398694 8.027203 28 C 9.994396 4.398013 12.129392 2.417511 10.091090 29 C 9.307863 4.943788 10.916944 2.418221 9.018857 30 C 10.178167 5.202450 12.081175 2.792498 10.007193 31 C 11.433133 6.605730 13.345986 4.219235 11.120074 32 H 4.767446 4.221549 4.828855 5.677499 5.908414 33 H 3.238571 3.780550 6.088446 4.659905 3.879944 34 H 2.642439 4.405283 5.187706 5.935603 4.126641 35 H 6.315751 4.845788 5.702762 4.825104 6.493840 36 H 5.972671 5.788601 4.297495 6.343652 6.424694 37 H 6.863905 4.692887 5.909925 5.329648 7.510058 38 H 3.744496 5.590040 5.041202 5.597934 3.221768 39 H 4.668553 7.182805 3.363090 7.318376 4.214508 40 H 4.589343 8.502376 2.156370 9.958998 5.817364 41 H 5.635709 9.353860 2.136957 9.740489 5.275346 42 H 1.077117 6.821544 4.895515 8.236634 3.143421 43 H 7.509638 1.076279 9.768045 2.938032 8.440514 44 H 3.127857 8.504060 5.728022 8.730833 1.077052 45 H 9.002109 2.719902 11.277088 2.156547 9.519737 46 H 7.559092 4.026796 8.790256 2.139380 7.346988 47 H 10.826442 5.056087 13.115478 3.397032 10.980916 48 H 9.680255 5.882108 11.067733 3.398028 9.178500 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117859 8.060055 7.492224 8.367233 33 H 5.702437 5.011411 6.811513 6.242658 7.048903 34 H 6.925494 6.452563 8.162678 7.764539 8.537497 35 H 6.176654 4.575017 7.102049 5.756483 6.926048 36 H 7.653069 6.268394 8.693761 7.497669 8.629613 37 H 6.516306 5.460008 7.589783 6.700434 7.673641 38 H 6.892682 5.300992 7.758087 6.379149 7.537800 39 H 8.694728 6.924768 9.575929 7.995247 9.268744 40 H 11.122370 10.211560 12.352716 11.536056 12.546736 41 H 11.112848 9.387627 12.037051 10.457414 11.742803 42 H 9.188884 8.633488 10.350449 9.859363 10.660018 43 H 2.908906 4.307665 4.241892 5.305521 5.281800 44 H 9.823981 8.497715 10.602616 9.381571 10.402898 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367022 3.319212 0.000000 34 H 9.907374 2.561731 1.772711 0.000000 35 H 8.161498 3.051414 4.244658 4.686012 0.000000 36 H 9.898729 2.502801 4.719378 4.513337 1.770776 37 H 8.971010 2.478404 4.894431 4.821806 1.768307 38 H 8.710421 4.021775 2.544115 3.481984 3.453650 39 H 10.415098 4.277513 4.487889 4.651842 3.448401 40 H 13.899919 4.516053 6.118431 4.701683 6.457446 41 H 12.880643 5.765111 6.551786 6.204418 5.487490 42 H 11.961014 4.685865 3.630723 2.540686 6.707726 43 H 6.614787 5.155001 4.595946 5.165229 5.903919 44 H 11.428439 6.842704 4.767076 5.174614 7.102709 45 H 4.570366 6.834746 5.860324 6.894723 6.662687 46 H 4.584829 5.545401 4.571875 5.994279 3.685891 47 H 2.667563 8.937712 7.673596 8.976329 8.129344 48 H 2.667334 8.014714 6.761106 8.326263 5.952532 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934690 4.792290 0.000000 39 H 3.059925 4.607876 2.382195 0.000000 40 H 4.979648 6.182963 5.966929 4.938683 0.000000 41 H 4.435892 6.201009 4.706986 2.493517 4.286020 42 H 6.207196 6.988979 4.556905 5.337645 4.232761 43 H 6.830373 5.665983 6.565099 8.234285 9.340538 44 H 7.101960 8.264597 3.738745 4.570555 6.585057 45 H 7.988438 6.768053 7.382655 9.192945 11.158973 46 H 5.410728 4.805220 4.444056 5.922297 9.458642 47 H 9.688894 8.520360 8.766468 10.624756 13.251604 48 H 7.717753 7.077259 6.503434 7.978850 11.875541 41 42 43 44 45 41 H 0.000000 42 H 6.127912 0.000000 43 H 10.392735 7.468046 0.000000 44 H 5.469941 4.156116 9.291507 0.000000 45 H 11.550850 9.159837 2.245325 10.209813 0.000000 46 H 8.376757 8.114779 4.776064 7.790111 4.281943 47 H 13.082095 11.137646 4.689752 11.500058 2.448497 48 H 10.400441 10.316930 6.323669 9.433004 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900277 0.0620532 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5085674865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4687503236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1288 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1612 988. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 4 cycles NFock= 4 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 0.000000639 -0.000003240 -0.000002049 2 9 0.000000396 -0.000003371 -0.000000808 3 9 0.000000136 -0.000000039 -0.000000538 4 8 -0.000000194 0.000001406 0.000000652 5 7 -0.000000544 -0.000001761 0.000003074 6 7 0.000000289 0.000000168 -0.000001366 7 7 -0.000000802 -0.000000148 0.000003850 8 7 -0.000000797 -0.000002223 0.000005151 9 7 -0.000000425 0.000004908 0.000000394 10 6 0.000000014 -0.000000360 -0.000000011 11 6 0.000000430 -0.000000559 -0.000001852 12 6 -0.000000143 -0.000001860 0.000001330 13 6 0.000000031 -0.000000223 -0.000000096 14 6 0.000000631 0.000000992 -0.000003090 15 6 0.000000510 -0.000001106 -0.000001751 16 6 0.000000185 -0.000001789 -0.000000559 17 6 -0.000000153 0.000001386 0.000000105 18 6 0.000000316 -0.000000617 -0.000001360 19 6 0.000000274 -0.000001737 -0.000000718 20 6 -0.000000130 0.000001465 0.000000031 21 6 -0.000000735 -0.000002901 0.000003639 22 6 0.000000549 -0.000002526 -0.000001643 23 6 0.000000114 -0.000000083 -0.000000408 24 6 0.000000193 0.000000536 -0.000000990 25 6 -0.000001272 -0.000000566 0.000005161 26 6 0.000000250 -0.000000166 -0.000001032 27 6 -0.000000029 0.000002371 -0.000000589 28 6 0.000000066 0.000000960 -0.000000692 29 6 -0.000000163 0.000003478 -0.000000186 30 6 -0.000000116 0.000002804 -0.000000298 31 6 -0.000000274 0.000003939 0.000000103 32 1 0.000000643 -0.000001817 -0.000002379 33 1 -0.000000261 -0.000001614 0.000001641 34 1 0.000000031 -0.000003210 0.000000807 35 1 0.000000437 0.000002214 -0.000002600 36 1 0.000000618 0.000001328 -0.000003197 37 1 0.000000938 0.000000727 -0.000004440 38 1 -0.000000500 0.000001441 0.000001904 39 1 -0.000000274 0.000002583 0.000000465 40 1 0.000000430 -0.000002966 -0.000001022 41 1 -0.000000231 0.000002736 0.000000240 42 1 -0.000000400 -0.000004237 0.000003078 43 1 0.000000604 -0.000003386 -0.000001686 44 1 -0.000001392 0.000000409 0.000006230 45 1 0.000000398 -0.000001572 -0.000001347 46 1 -0.000000073 0.000002887 -0.000000533 47 1 0.000000135 0.000000424 -0.000000712 48 1 -0.000000348 0.000004916 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001833 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 0.000000023 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= 2.82D-11 DEPred=-1.29D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00244 0.00342 0.00362 0.00608 Eigenvalues --- 0.00823 0.01005 0.01327 0.01413 0.01606 Eigenvalues --- 0.01752 0.01865 0.01946 0.02117 0.02122 Eigenvalues --- 0.02180 0.02188 0.02201 0.02227 0.02234 Eigenvalues --- 0.02236 0.02245 0.02257 0.02270 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02507 Eigenvalues --- 0.02539 0.02576 0.03277 0.03601 0.04060 Eigenvalues --- 0.04955 0.05185 0.05411 0.05510 0.05644 Eigenvalues --- 0.05678 0.05750 0.06001 0.06414 0.06594 Eigenvalues --- 0.07727 0.08273 0.08607 0.09383 0.12558 Eigenvalues --- 0.14836 0.15425 0.15545 0.15965 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16020 0.16050 0.16079 0.16519 0.17345 Eigenvalues --- 0.18052 0.19814 0.20382 0.21999 0.22173 Eigenvalues --- 0.22834 0.22881 0.23142 0.23998 0.24039 Eigenvalues --- 0.24291 0.24634 0.24751 0.24983 0.25058 Eigenvalues --- 0.25231 0.25894 0.26404 0.26891 0.27704 Eigenvalues --- 0.28657 0.29460 0.29763 0.30541 0.31906 Eigenvalues --- 0.33143 0.33699 0.34517 0.34948 0.34991 Eigenvalues --- 0.35026 0.35146 0.35256 0.35468 0.35824 Eigenvalues --- 0.35933 0.35943 0.35974 0.36020 0.36060 Eigenvalues --- 0.36144 0.36323 0.36473 0.36547 0.36755 Eigenvalues --- 0.37748 0.41553 0.42381 0.42977 0.43287 Eigenvalues --- 0.43748 0.45010 0.45645 0.46289 0.46979 Eigenvalues --- 0.47143 0.47431 0.47938 0.48206 0.48452 Eigenvalues --- 0.48604 0.49637 0.50019 0.51143 0.52640 Eigenvalues --- 0.53477 0.53785 0.56050 0.57441 0.61751 Eigenvalues --- 0.65487 0.66939 1.28433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-8.83340465D-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: 0.85694 0.14306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 -0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 -0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 -0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 -0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 -0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 -0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 -0.00000 -0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91275 -0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 -0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 0.00000 0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 -0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 -0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 -0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 -0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 -0.00000 -0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 -0.00000 0.00000 0.00000 2.11103 A29 2.03379 -0.00000 -0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 -0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 -0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.834369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565473 2.600271 2 9 0 -3.557369 -0.953300 1.730697 3 9 0 -6.923475 -0.956973 -1.511516 4 8 0 -0.782679 0.321555 -1.211044 5 7 0 -2.189105 1.986011 0.814461 6 7 0 1.564803 -1.041874 0.234382 7 7 0 -1.981120 2.728937 -0.293603 8 7 0 -3.804566 3.455144 0.809628 9 7 0 8.665355 0.763660 -1.745520 10 6 0 -1.503737 -0.182154 -0.113748 11 6 0 -0.863230 -1.543675 0.272798 12 6 0 -1.379953 0.813897 1.058777 13 6 0 -2.968528 -0.394375 -0.486966 14 6 0 -0.774302 -2.471397 -0.935572 15 6 0 0.493058 -1.361759 0.887427 16 6 0 -3.929557 -0.772187 0.443535 17 6 0 -3.407225 -0.214705 -1.795966 18 6 0 2.657874 -0.933084 1.062680 19 6 0 -5.260601 -0.967905 0.134769 20 6 0 -4.734069 -0.400666 -2.159106 21 6 0 -3.284850 2.422209 1.448342 22 6 0 2.398483 -1.180484 2.383465 23 6 0 -5.637347 -0.774454 -1.182093 24 6 0 3.955102 -0.572922 0.481195 25 6 0 -2.974943 3.596995 -0.248546 26 6 0 5.120974 -0.531390 1.253449 27 6 0 4.035297 -0.262189 -0.880186 28 6 0 6.332757 -0.187295 0.687122 29 6 0 5.242409 0.082537 -1.458137 30 6 0 6.399855 0.122193 -0.675543 31 6 0 7.649644 0.476250 -1.265673 32 1 0 -1.516940 -1.985108 1.025705 33 1 0 -0.337430 1.115218 1.143676 34 1 0 -1.704084 0.377411 1.998310 35 1 0 -0.100702 -2.048353 -1.676404 36 1 0 -1.755742 -2.607428 -1.386701 37 1 0 -0.394030 -3.445195 -0.632517 38 1 0 -1.025544 1.257969 -1.301450 39 1 0 -2.679315 0.072166 -2.539906 40 1 0 -5.971864 -1.256586 0.892895 41 1 0 -5.067179 -0.260411 -3.176398 42 1 0 -3.652490 1.968819 2.353582 43 1 0 3.073156 -1.159032 3.221756 44 1 0 -3.096775 4.356194 -1.002743 45 1 0 5.086773 -0.774358 2.305870 46 1 0 3.134911 -0.294478 -1.475001 47 1 0 7.228198 -0.158891 1.290666 48 1 0 5.295581 0.321752 -2.510338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432940 0.000000 3 F 8.723520 4.673610 0.000000 4 O 4.519317 4.240047 6.279674 0.000000 5 N 4.941428 3.369152 6.040331 2.975083 0.000000 6 N 2.557700 5.336989 8.666385 3.075526 4.857613 7 N 5.852719 4.487897 6.284594 2.841382 1.350186 8 N 7.008692 4.510416 5.880653 4.799406 2.183596 9 N 9.328720 12.822910 15.685247 9.473461 11.219043 10 C 3.786996 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119679 6.344649 2.384818 3.809203 12 C 3.543699 2.883678 6.361841 2.398170 1.445084 13 C 4.970023 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142350 6.359050 2.806516 4.993272 15 C 1.743381 4.157392 7.805367 2.977353 4.290325 16 C 5.209874 1.352076 3.580491 3.719777 3.282441 17 C 6.196916 3.606302 3.604981 2.741888 3.625093 18 C 2.533555 6.251072 9.921155 4.310608 5.663562 19 C 6.520469 2.334137 2.339984 4.850330 4.315286 20 C 7.351254 4.101291 2.349969 4.127215 4.584231 21 C 5.785956 3.398242 5.780936 4.212593 1.338929 22 C 1.710414 5.995823 10.105431 5.029553 5.790891 23 C 7.461948 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625167 11.066248 5.109826 6.664119 25 C 6.972314 4.996179 6.158297 4.057207 2.083937 26 C 4.692823 8.701690 12.365069 6.454019 7.743854 27 C 4.962943 8.058717 10.998909 4.864475 6.831502 28 C 6.063827 9.974488 13.459350 7.381828 8.795545 29 C 6.277198 9.416885 12.210331 6.034888 8.000957 30 C 6.748620 10.300145 13.393080 7.205227 8.914268 31 C 8.171461 11.688412 14.645490 8.433918 10.168938 32 H 2.788692 2.392695 6.060130 3.295888 4.033140 33 H 3.237570 3.871869 7.397298 2.524451 2.072525 34 H 3.184441 2.297188 6.429736 3.339470 2.055320 35 H 4.386369 4.975543 6.911478 2.509604 5.180920 36 H 4.820886 3.962344 5.426330 3.091383 5.112006 37 H 3.909504 4.669158 7.042552 3.830685 5.900342 38 H 5.131671 4.527004 6.303626 0.971611 2.522102 39 H 6.390376 4.478907 4.486603 2.329227 3.892928 40 H 6.938435 2.573651 2.603176 5.817622 4.982957 41 H 8.298649 5.180656 2.588989 4.749552 5.408945 42 H 5.647997 2.989283 5.847956 4.863729 2.123838 43 H 2.442647 6.799224 11.062429 6.058821 6.586179 44 H 7.925636 5.989538 6.567514 4.655829 3.121516 45 H 4.421966 8.665105 12.603644 6.929659 7.923530 46 H 4.891787 7.449641 10.080246 3.974503 6.227954 47 H 6.760980 10.823732 14.448495 8.406160 9.670210 48 H 7.097712 9.898831 12.326318 6.215578 8.357306 6 7 8 9 10 6 N 0.000000 7 N 5.203014 0.000000 8 N 7.027390 2.251544 0.000000 9 N 7.589322 10.923269 13.010450 0.000000 10 C 3.205659 2.955452 4.401861 10.342517 0.000000 11 C 2.479642 4.452607 5.824761 10.009562 1.553514 12 C 3.577025 2.420271 3.594024 10.429517 1.543455 13 C 4.635805 3.281378 4.147157 11.758922 1.526415 14 C 2.980560 5.376988 6.881287 10.011430 2.539311 15 C 1.295157 4.924448 6.455865 8.845126 2.526066 16 C 5.504949 4.074021 4.244994 12.875659 2.557989 17 C 5.433929 3.599431 4.518274 12.112263 2.540509 18 C 1.375761 6.063841 7.815608 6.845053 4.389406 19 C 6.826531 4.960357 4.705192 14.158603 3.846192 20 C 6.768731 4.566535 4.954253 13.456272 3.829658 21 C 6.082163 2.197309 1.320991 12.480342 3.520681 22 C 2.309284 6.452223 7.902141 7.752542 4.739204 23 C 7.344990 5.141124 5.021507 14.396198 4.310326 24 C 2.448339 6.836762 8.749036 5.378772 5.505050 25 C 6.508580 1.320317 1.352083 12.073328 4.057658 26 C 3.734360 7.966357 9.785433 4.820125 6.773329 27 C 2.820197 6.744494 8.839542 4.820644 5.592381 28 C 4.865045 8.864919 10.772544 3.501868 7.877313 29 C 4.201632 7.780678 9.917914 3.501867 6.883889 30 C 5.055764 8.785314 10.837182 2.586275 7.929376 31 C 6.448267 9.938366 12.015807 1.159537 9.249043 32 H 3.318587 4.917139 5.905613 10.904795 2.132878 33 H 3.016348 2.715065 4.196174 9.461564 2.150479 34 H 3.976360 3.295344 3.911193 11.031352 2.194093 35 H 2.727271 5.317011 7.084310 9.206299 2.809466 36 H 4.013089 5.451830 6.765821 10.958660 2.750613 37 H 3.219393 6.383857 7.831106 10.051154 3.485399 38 H 3.789189 2.023024 4.123978 9.713653 1.926982 39 H 5.191367 3.548491 4.891841 11.393452 2.707934 40 H 7.568427 5.763524 5.186957 15.009690 4.704455 41 H 7.498486 5.174019 5.593563 13.844805 4.699369 42 H 6.385565 3.221622 2.148508 13.037805 3.915552 43 H 3.348621 7.281467 8.626242 7.722906 5.746984 44 H 7.238780 2.096552 2.144189 12.320946 4.891287 45 H 4.094741 8.305748 9.959083 5.620099 7.045571 46 H 2.438407 6.058920 8.211914 5.637256 4.835563 47 H 5.828331 9.780644 11.619575 3.483526 8.844185 48 H 4.828216 7.978649 10.181012 3.483619 7.226914 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054487 0.000000 15 C 1.500127 2.875937 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839906 4.483766 17 C 3.538058 3.649303 1.392199 3.572844 4.871195 18 C 3.659906 4.399547 5.860718 4.259020 2.213798 19 C 4.437052 4.368985 2.443172 4.851082 5.816031 20 C 4.712114 4.804167 2.431713 4.633002 6.126004 21 C 4.793160 2.523303 3.431999 5.994436 5.376396 22 C 3.901999 4.473135 6.136949 4.769594 2.429327 23 C 5.049812 5.066532 2.783928 5.156509 6.496900 24 C 4.919565 5.542534 6.993273 5.289490 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156843 26 C 6.147935 6.641517 8.275740 6.581013 4.716046 27 C 5.192990 5.851707 7.016100 5.293006 4.108645 28 C 7.334416 7.786297 9.377381 7.639408 5.959997 29 C 6.551301 7.122179 8.281915 6.557169 5.490355 30 C 7.511783 8.000734 9.384509 7.633011 6.287705 31 C 8.883469 9.330096 10.682226 8.930871 7.696157 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168685 2.625032 34 H 2.715695 1.085498 2.893280 4.193789 3.014334 35 H 2.153030 4.160550 3.517788 1.086985 2.719778 36 H 2.163812 4.222208 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755683 3.736350 39 H 3.717581 3.897309 2.125057 3.559869 4.885356 40 H 5.154132 5.039847 3.415765 5.642136 6.465780 41 H 5.587209 5.717209 3.413990 5.323396 6.974517 42 H 4.944416 2.859159 3.757819 6.230411 5.516153 43 H 4.933502 5.329269 7.130306 5.814518 3.485268 44 H 6.436162 4.443558 4.780207 7.212100 7.011037 45 H 6.334648 6.774684 8.534178 6.909348 4.843473 46 H 4.538769 5.294575 6.183701 4.506873 3.701289 47 H 8.271934 8.666046 10.353195 8.622287 6.853583 48 H 7.011178 7.585746 8.538289 6.864769 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743393 0.000000 19 C 1.380333 2.780297 7.972734 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410197 4.182562 6.835401 4.137866 4.804429 22 C 6.631299 7.218491 1.368563 7.985198 8.492135 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887266 7.714767 1.466507 9.230666 9.083091 25 C 4.525484 4.136476 7.346398 5.119518 4.767185 26 C 9.089888 9.062527 2.502921 10.450794 10.429980 27 C 8.090194 7.498803 2.474293 9.377734 8.863215 28 C 10.281854 10.051554 3.768555 11.632729 11.428962 29 C 9.405949 8.661331 3.750444 10.674924 10.012740 30 C 10.428279 9.876622 4.258809 11.739300 11.244492 31 C 11.771061 11.091121 5.685527 13.066034 12.446828 32 H 2.762394 3.830057 4.305484 3.980385 4.796186 33 H 4.117751 4.453519 3.629594 5.440120 5.704095 34 H 2.948157 4.200932 4.649676 4.234557 5.202915 35 H 4.558823 3.782810 4.044274 5.574251 4.941251 36 H 3.382802 2.935987 5.318167 4.157758 3.786402 37 H 4.561010 4.568262 4.300990 5.514454 5.516844 38 H 3.949658 2.843540 4.894629 4.995293 4.152084 39 H 3.343195 1.079627 6.517265 3.859879 2.142566 40 H 2.146529 3.859128 8.637468 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352337 4.695390 7.064572 4.016653 5.210434 43 H 7.543616 8.250129 2.210231 8.889180 9.512179 44 H 5.393101 4.649592 8.084456 5.858507 5.161940 45 H 9.206655 9.449141 2.733179 10.574464 10.794655 46 H 7.335917 6.550490 2.659926 8.574933 7.899374 47 H 11.206661 11.074414 4.641036 12.568242 12.452117 48 H 9.748089 8.748540 4.615037 10.958685 10.061766 21 22 23 24 25 21 C 0.000000 22 C 6.793683 0.000000 23 C 4.761520 8.800717 0.000000 24 C 7.894497 2.531961 9.737670 0.000000 25 C 2.087006 7.656728 5.202832 8.120729 0.000000 26 C 8.911768 3.018314 11.033241 1.399057 9.211049 27 C 8.137112 3.764817 9.690903 1.398694 8.027188 28 C 9.994365 4.398013 12.129390 2.417511 10.091066 29 C 9.307838 4.943789 10.916947 2.418221 9.018836 30 C 10.178138 5.202450 12.081175 2.792498 10.007169 31 C 11.433101 6.605730 13.345986 4.219235 11.120047 32 H 4.767449 4.221548 4.828852 5.677500 5.908414 33 H 3.238569 3.780548 6.088446 4.659885 3.879945 34 H 2.642439 4.405274 5.187708 5.935584 4.126641 35 H 6.315755 4.845788 5.702771 4.825109 6.493842 36 H 5.972678 5.788601 4.297501 6.343657 6.424695 37 H 6.863909 4.692887 5.909929 5.329659 7.510059 38 H 3.744499 5.590045 5.041202 5.597929 3.221770 39 H 4.668564 7.182809 3.363090 7.318379 4.214516 40 H 4.589346 8.502370 2.156370 9.958993 5.817359 41 H 5.635722 9.353861 2.136957 9.740493 5.275353 42 H 1.077117 6.821531 4.895528 8.236610 3.143421 43 H 7.509629 1.076279 9.768042 2.938032 8.440515 44 H 3.127857 8.504062 5.728020 8.730820 1.077052 45 H 9.002081 2.719901 11.277084 2.156547 9.519718 46 H 7.559077 4.026797 8.790260 2.139380 7.346977 47 H 10.826408 5.056086 13.115475 3.397032 10.980890 48 H 9.680231 5.882108 11.067737 3.398028 9.178480 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117860 8.060057 7.492225 8.367235 33 H 5.702416 5.011389 6.811489 6.242633 7.048878 34 H 6.925472 6.452545 8.162654 7.764519 8.537474 35 H 6.176659 4.575023 7.102055 5.756490 6.926055 36 H 7.653074 6.268399 8.693768 7.497675 8.629620 37 H 6.516318 5.460019 7.589798 6.700447 7.673656 38 H 6.892677 5.300986 7.758080 6.379140 7.537791 39 H 8.694730 6.924773 9.575932 7.995252 9.268748 40 H 11.122363 10.211558 12.352709 11.536053 12.546731 41 H 11.112850 9.387634 12.037055 10.457421 11.742808 42 H 9.188853 8.633466 10.350415 9.859336 10.659985 43 H 2.908905 4.307665 4.241891 5.305521 5.281800 44 H 9.823964 8.497702 10.602595 9.381552 10.402875 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366994 3.319214 0.000000 34 H 9.907350 2.561733 1.772711 0.000000 35 H 8.161506 3.051414 4.244653 4.686010 0.000000 36 H 9.898737 2.502801 4.719376 4.513340 1.770776 37 H 8.971026 2.478403 4.894429 4.821806 1.768307 38 H 8.710410 4.021774 2.544114 3.481984 3.453649 39 H 10.415101 4.277508 4.487890 4.651844 3.448402 40 H 13.899914 4.516052 6.118430 4.701684 6.457456 41 H 12.880649 5.765106 6.551788 6.204420 5.487496 42 H 11.960978 4.685869 3.630721 2.540686 6.707731 43 H 6.614787 5.155000 4.595947 5.165220 5.903918 44 H 11.428412 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834747 5.860305 6.894701 6.662692 46 H 4.584829 5.545401 4.571856 5.994264 3.685896 47 H 2.667563 8.937713 7.673571 8.976305 8.129351 48 H 2.667334 8.014714 6.761081 8.326243 5.952539 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934686 4.792289 0.000000 39 H 3.059917 4.607872 2.382197 0.000000 40 H 4.979661 6.182970 5.966927 4.938683 0.000000 41 H 4.435891 6.201008 4.706987 2.493517 4.286020 42 H 6.207207 6.988984 4.556908 5.337658 4.232770 43 H 6.830372 5.665982 6.565106 8.234289 9.340529 44 H 7.101960 8.264597 3.738746 4.570563 6.585050 45 H 7.988444 6.768064 7.382650 9.192947 11.158965 46 H 5.410731 4.805228 4.444051 5.922303 9.458643 47 H 9.688901 8.520375 8.766459 10.624758 13.251596 48 H 7.717759 7.077272 6.503425 7.978855 11.875541 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.392736 7.468031 0.000000 44 H 5.469947 4.156116 9.291510 0.000000 45 H 11.550851 9.159805 2.245323 10.209796 0.000000 46 H 8.376765 8.114763 4.776065 7.790102 4.281943 47 H 13.082097 11.137608 4.689751 11.500034 2.448497 48 H 10.400450 10.316905 6.323670 9.432985 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900274 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5088990295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4690818706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2427 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 2599 2148. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000674 -0.000003273 -0.000002012 2 9 0.000000408 -0.000003387 -0.000000849 3 9 0.000000091 -0.000000043 -0.000000551 4 8 -0.000000272 0.000001402 0.000000616 5 7 -0.000000567 -0.000001695 0.000002909 6 7 0.000000303 0.000000114 -0.000001394 7 7 -0.000000914 -0.000000259 0.000004055 8 7 -0.000001170 -0.000002239 0.000005049 9 7 -0.000000436 0.000004876 0.000000402 10 6 -0.000000021 -0.000000247 0.000000031 11 6 0.000000465 -0.000000673 -0.000001841 12 6 -0.000000187 -0.000001787 0.000001336 13 6 0.000000038 -0.000000251 -0.000000157 14 6 0.000000609 0.000001013 -0.000003103 15 6 0.000000432 -0.000000995 -0.000001730 16 6 0.000000308 -0.000001732 -0.000000580 17 6 -0.000000084 0.000001388 0.000000200 18 6 0.000000379 -0.000000652 -0.000001335 19 6 0.000000272 -0.000001760 -0.000000670 20 6 -0.000000076 0.000001490 -0.000000009 21 6 -0.000000492 -0.000002974 0.000003661 22 6 0.000000517 -0.000002437 -0.000001678 23 6 0.000000101 -0.000000112 -0.000000397 24 6 0.000000177 0.000000513 -0.000000968 25 6 -0.000000941 -0.000000526 0.000005205 26 6 0.000000214 -0.000000161 -0.000001029 27 6 -0.000000043 0.000002371 -0.000000563 28 6 0.000000073 0.000000926 -0.000000595 29 6 -0.000000251 0.000003503 -0.000000262 30 6 -0.000000167 0.000002775 -0.000000253 31 6 -0.000000139 0.000004007 0.000000023 32 1 0.000000656 -0.000001828 -0.000002392 33 1 -0.000000261 -0.000001653 0.000001657 34 1 0.000000034 -0.000003169 0.000000785 35 1 0.000000430 0.000002205 -0.000002599 36 1 0.000000626 0.000001325 -0.000003200 37 1 0.000000935 0.000000722 -0.000004439 38 1 -0.000000523 0.000001407 0.000001901 39 1 -0.000000280 0.000002612 0.000000470 40 1 0.000000419 -0.000002979 -0.000001017 41 1 -0.000000237 0.000002742 0.000000227 42 1 -0.000000426 -0.000004234 0.000003091 43 1 0.000000595 -0.000003402 -0.000001688 44 1 -0.000001426 0.000000432 0.000006224 45 1 0.000000409 -0.000001584 -0.000001358 46 1 -0.000000063 0.000002904 -0.000000538 47 1 0.000000147 0.000000404 -0.000000715 48 1 -0.000000339 0.000004923 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000032 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= -9.55D-12 DEPred=-1.83D-12 R= 5.21D+00 Trust test= 5.21D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00228 0.00330 0.00364 0.00621 Eigenvalues --- 0.00835 0.01005 0.01319 0.01427 0.01606 Eigenvalues --- 0.01777 0.01865 0.01941 0.02117 0.02122 Eigenvalues --- 0.02180 0.02189 0.02206 0.02228 0.02234 Eigenvalues --- 0.02234 0.02246 0.02257 0.02271 0.02286 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02507 Eigenvalues --- 0.02540 0.02582 0.03275 0.03603 0.04038 Eigenvalues --- 0.04962 0.05190 0.05415 0.05522 0.05660 Eigenvalues --- 0.05683 0.05749 0.06002 0.06439 0.06596 Eigenvalues --- 0.07762 0.08271 0.08621 0.09354 0.12599 Eigenvalues --- 0.14931 0.15437 0.15555 0.15968 0.15989 Eigenvalues --- 0.15992 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16021 0.16049 0.16078 0.16556 0.17332 Eigenvalues --- 0.18032 0.19832 0.20231 0.21946 0.22151 Eigenvalues --- 0.22764 0.22854 0.23142 0.23982 0.24078 Eigenvalues --- 0.24288 0.24610 0.24748 0.24981 0.25060 Eigenvalues --- 0.25224 0.25899 0.26390 0.26911 0.27630 Eigenvalues --- 0.28596 0.29431 0.29767 0.30411 0.31895 Eigenvalues --- 0.33167 0.33702 0.34473 0.34948 0.34993 Eigenvalues --- 0.35027 0.35139 0.35260 0.35473 0.35849 Eigenvalues --- 0.35934 0.35944 0.35972 0.36019 0.36062 Eigenvalues --- 0.36148 0.36323 0.36480 0.36557 0.36790 Eigenvalues --- 0.37630 0.41510 0.42359 0.42979 0.43366 Eigenvalues --- 0.43731 0.44968 0.45587 0.46338 0.46945 Eigenvalues --- 0.47194 0.47426 0.48028 0.48199 0.48431 Eigenvalues --- 0.48639 0.49658 0.50032 0.51135 0.52504 Eigenvalues --- 0.53504 0.53783 0.56016 0.57449 0.61660 Eigenvalues --- 0.65481 0.66923 1.28481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.98802892D-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= 1.00033813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002712 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.065434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746129 -1.565428 2.600286 2 9 0 -3.557377 -0.953321 1.730689 3 9 0 -6.923460 -0.956998 -1.511548 4 8 0 -0.782676 0.321577 -1.211022 5 7 0 -2.189131 1.986016 0.814475 6 7 0 1.564809 -1.041865 0.234388 7 7 0 -1.981133 2.728952 -0.293580 8 7 0 -3.804612 3.455128 0.809619 9 7 0 8.665368 0.763602 -1.745550 10 6 0 -1.503739 -0.182142 -0.113734 11 6 0 -0.863225 -1.543660 0.272812 12 6 0 -1.379973 0.813907 1.058795 13 6 0 -2.968525 -0.394372 -0.486964 14 6 0 -0.774294 -2.471380 -0.935559 15 6 0 0.493064 -1.361737 0.887439 16 6 0 -3.929557 -0.772201 0.443526 17 6 0 -3.407214 -0.214694 -1.795966 18 6 0 2.657882 -0.933069 1.062684 19 6 0 -5.260597 -0.967929 0.134749 20 6 0 -4.734054 -0.400663 -2.159117 21 6 0 -3.284895 2.422195 1.448336 22 6 0 2.398490 -1.180448 2.383472 23 6 0 -5.637335 -0.774469 -1.182114 24 6 0 3.955110 -0.572920 0.481192 25 6 0 -2.974968 3.596997 -0.248537 26 6 0 5.120988 -0.531409 1.253438 27 6 0 4.035300 -0.262183 -0.880188 28 6 0 6.332772 -0.187330 0.687105 29 6 0 5.242414 0.082529 -1.458146 30 6 0 6.399866 0.122164 -0.675560 31 6 0 7.649655 0.476206 -1.265697 32 1 0 -1.516932 -1.985096 1.025719 33 1 0 -0.337453 1.115236 1.143705 34 1 0 -1.704110 0.377416 1.998325 35 1 0 -0.100700 -2.048331 -1.676394 36 1 0 -1.755733 -2.607420 -1.386684 37 1 0 -0.394012 -3.445175 -0.632506 38 1 0 -1.025544 1.257991 -1.301424 39 1 0 -2.679302 0.072191 -2.539898 40 1 0 -5.971862 -1.256624 0.892868 41 1 0 -5.067159 -0.260402 -3.176410 42 1 0 -3.652548 1.968794 2.353566 43 1 0 3.073164 -1.158986 3.221763 44 1 0 -3.096794 4.356201 -1.002731 45 1 0 5.086791 -0.774384 2.305858 46 1 0 3.134909 -0.294456 -1.474997 47 1 0 7.228218 -0.158942 1.290642 48 1 0 5.295581 0.321748 -2.510346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432949 0.000000 3 F 8.723529 4.673610 0.000000 4 O 4.519303 4.240047 6.279673 0.000000 5 N 4.941419 3.369161 6.040330 2.975081 0.000000 6 N 2.557700 5.336998 8.666383 3.075528 4.857636 7 N 5.852702 4.487911 6.284605 2.841382 1.350186 8 N 7.008688 4.510423 5.880636 4.799398 2.183596 9 N 9.328720 12.822931 15.685240 9.473470 11.219098 10 C 3.786989 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119674 6.344648 2.384818 3.809204 12 C 3.543690 2.883682 6.361840 2.398170 1.445084 13 C 4.970024 2.361600 4.124055 2.411386 2.822666 14 C 3.954065 4.142335 6.359038 2.806521 4.993271 15 C 1.743381 4.157397 7.805368 2.977347 4.290331 16 C 5.209881 1.352077 3.580492 3.719777 3.282445 17 C 6.196916 3.606303 3.604982 2.741888 3.625086 18 C 2.533555 6.251087 9.921157 4.310604 5.663585 19 C 6.520478 2.334137 2.339984 4.850330 4.315289 20 C 7.351258 4.101291 2.349969 4.127215 4.584224 21 C 5.785955 3.398245 5.780918 4.212586 1.338929 22 C 1.710414 5.995838 10.105438 5.029541 5.790899 23 C 7.461955 3.583662 1.340135 4.976934 4.847345 24 C 3.971548 7.625183 11.066247 5.109827 6.664153 25 C 6.972301 4.996191 6.158300 4.057203 2.083937 26 C 4.692824 8.701713 12.365072 6.454022 7.743899 27 C 4.962943 8.058729 10.998900 4.864475 6.831532 28 C 6.063828 9.974511 13.459352 7.381834 8.795595 29 C 6.277198 9.416898 12.210321 6.034892 8.000995 30 C 6.748621 10.300165 13.393075 7.205233 8.914315 31 C 8.171461 11.688433 14.645484 8.433926 10.168990 32 H 2.788695 2.392689 6.060137 3.295889 4.033138 33 H 3.237551 3.871871 7.397297 2.524452 2.072525 34 H 3.184442 2.297191 6.429734 3.339470 2.055320 35 H 4.386377 4.975528 6.911457 2.509606 5.180919 36 H 4.820891 3.962321 5.426314 3.091395 5.112004 37 H 3.909515 4.669145 7.042544 3.830687 5.900342 38 H 5.131653 4.527007 6.303630 0.971611 2.522099 39 H 6.390372 4.478907 4.486603 2.329226 3.892918 40 H 6.938446 2.573650 2.603177 5.817622 4.982963 41 H 8.298651 5.180656 2.588989 4.749552 5.408936 42 H 5.648005 2.989278 5.847925 4.863720 2.123838 43 H 2.442647 6.799241 11.062437 6.058808 6.586184 44 H 7.925621 5.989552 6.567522 4.655826 3.121516 45 H 4.421967 8.665131 12.603653 6.929662 7.923577 46 H 4.891786 7.449646 10.080232 3.974500 6.227972 47 H 6.760980 10.823758 14.448500 8.406167 9.670266 48 H 7.097712 9.898841 12.326303 6.215582 8.357340 6 7 8 9 10 6 N 0.000000 7 N 5.203030 0.000000 8 N 7.027412 2.251544 0.000000 9 N 7.589321 10.923314 13.010518 0.000000 10 C 3.205667 2.955455 4.401855 10.342532 0.000000 11 C 2.479642 4.452609 5.824757 10.009561 1.553514 12 C 3.577049 2.420270 3.594024 10.429562 1.543455 13 C 4.635808 3.281386 4.147145 11.758929 1.526415 14 C 2.980552 5.376993 6.881276 10.011413 2.539311 15 C 1.295157 4.924448 6.455870 8.845125 2.526066 16 C 5.504954 4.074034 4.244990 12.875670 2.557988 17 C 5.433927 3.599433 4.518250 12.112260 2.540509 18 C 1.375761 6.063852 7.815634 6.845053 4.389412 19 C 6.826534 4.960371 4.705186 14.158609 3.846192 20 C 6.768728 4.566540 4.954228 13.456264 3.829658 21 C 6.082188 2.197309 1.320991 12.480410 3.520675 22 C 2.309284 6.452218 7.902155 7.752542 4.739203 23 C 7.344989 5.141135 5.021490 14.396195 4.310326 24 C 2.448338 6.836784 8.749075 5.378773 5.505059 25 C 6.508597 1.320317 1.352083 12.073383 4.057656 26 C 3.734359 7.966389 9.785489 4.820125 6.773342 27 C 2.820197 6.744514 8.839574 4.820644 5.592389 28 C 4.865045 8.864957 10.772607 3.501868 7.877327 29 C 4.201632 7.780707 9.917956 3.501867 6.883899 30 C 5.055763 8.785351 10.837239 2.586275 7.929389 31 C 6.448267 9.938409 12.015870 1.159537 9.249057 32 H 3.318586 4.917141 5.905609 10.904792 2.132879 33 H 3.016380 2.715060 4.196176 9.461619 2.150480 34 H 3.976388 3.295344 3.911194 11.031401 2.194093 35 H 2.727266 5.317014 7.084298 9.206285 2.809464 36 H 4.013083 5.451839 6.765806 10.958646 2.750614 37 H 3.219376 6.383860 7.831098 10.051121 3.485399 38 H 3.789193 2.023025 4.123970 9.713672 1.926982 39 H 5.191364 3.548487 4.891814 11.393444 2.707934 40 H 7.568430 5.763540 5.186956 15.009699 4.704454 41 H 7.498481 5.174021 5.593532 13.844790 4.699369 42 H 6.385593 3.221622 2.148508 13.037879 3.915543 43 H 3.348621 7.281457 8.626255 7.722907 5.746982 44 H 7.238793 2.096552 2.144189 12.320998 4.891287 45 H 4.094739 8.305781 9.959144 5.620099 7.045584 46 H 2.438408 6.058930 8.211930 5.637256 4.835567 47 H 5.828330 9.780687 11.619648 3.483525 8.844200 48 H 4.828216 7.978675 10.181048 3.483620 7.226922 11 12 13 14 15 11 C 0.000000 12 C 2.538291 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890682 3.054481 0.000000 15 C 1.500127 2.875945 3.848035 2.482100 0.000000 16 C 3.166494 3.065072 1.390017 3.839892 4.483769 17 C 3.538061 3.649299 1.392199 3.572843 4.871195 18 C 3.659906 4.399570 5.860722 4.259014 2.213799 19 C 4.437050 4.368986 2.443172 4.851066 5.816033 20 C 4.712116 4.804164 2.431712 4.632997 6.126004 21 C 4.793156 2.523303 3.431985 5.994426 5.376404 22 C 3.901999 4.473143 6.136952 4.769594 2.429328 23 C 5.049811 5.066531 2.783928 5.156498 6.496901 24 C 4.919564 5.542566 6.993278 5.289479 3.573938 25 C 5.581900 3.463916 3.998489 6.491545 6.156844 26 C 6.147934 6.641556 8.275748 6.580999 4.716046 27 C 5.192990 5.851736 7.016101 5.292996 4.108645 28 C 7.334415 7.786339 9.377390 7.639392 5.959997 29 C 6.551299 7.122213 8.281917 6.557157 5.490355 30 C 7.511782 8.000774 9.384515 7.632996 6.287705 31 C 8.883467 9.330139 10.682232 8.930855 7.696157 32 H 1.090444 2.802547 2.631680 2.152811 2.108976 33 H 2.846861 1.088511 3.443913 4.168691 2.625038 34 H 2.715698 1.085498 2.893278 4.193789 3.014348 35 H 2.153030 4.160553 3.517776 1.086985 2.719780 36 H 2.163812 4.222208 2.679168 1.088689 3.432266 37 H 2.157666 4.687472 3.994584 1.088454 2.727242 38 H 3.217734 2.427646 2.677467 3.755688 3.736344 39 H 3.717586 3.897305 2.125057 3.559875 4.885354 40 H 5.154128 5.039849 3.415765 5.642118 6.465783 41 H 5.587212 5.717205 3.413990 5.323394 6.974516 42 H 4.944410 2.859159 3.757798 6.230396 5.516164 43 H 4.933502 5.329275 7.130309 5.814519 3.485268 44 H 6.436163 4.443558 4.780210 7.212099 7.011036 45 H 6.334647 6.774724 8.534189 6.909334 4.843473 46 H 4.538769 5.294595 6.183697 4.506868 3.701289 47 H 8.271933 8.666092 10.353207 8.622270 6.853582 48 H 7.011177 7.585777 8.538288 6.864758 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618428 6.743392 0.000000 19 C 1.380334 2.780297 7.972740 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410190 4.182540 6.835431 4.137855 4.804404 22 C 6.631308 7.218490 1.368562 7.985208 8.492135 23 C 2.357799 2.379832 8.595050 1.383288 1.382094 24 C 7.887275 7.714765 1.466507 9.230673 9.083087 25 C 4.525492 4.136467 7.346413 5.119527 4.767178 26 C 9.089902 9.062528 2.502921 10.450805 10.429980 27 C 8.090197 7.498795 2.474292 9.377734 8.863205 28 C 10.281868 10.051554 3.768555 11.632740 11.428960 29 C 9.405954 8.661324 3.750443 10.674924 10.012729 30 C 10.428289 9.876619 4.258809 11.739306 11.244485 31 C 11.771071 11.091118 5.685527 13.066040 12.446821 32 H 2.762395 3.830065 4.305484 3.980388 4.796195 33 H 4.117751 4.453517 3.629621 5.440121 5.704093 34 H 2.948157 4.200928 4.649706 4.234556 5.202911 35 H 4.558807 3.782798 4.044271 5.574231 4.941235 36 H 3.382781 2.935990 5.318162 4.157735 3.786399 37 H 4.560999 4.568264 4.300977 5.514443 5.516843 38 H 3.949662 2.843541 4.894627 4.995297 4.152086 39 H 3.343195 1.079627 6.517259 3.859880 2.142566 40 H 2.146529 3.859128 8.637477 1.078883 3.402859 41 H 3.828840 2.159428 8.837344 3.391428 1.079591 42 H 3.352318 4.695362 7.064610 4.016629 5.210402 43 H 7.543627 8.250127 2.210231 8.889192 9.512180 44 H 5.393112 4.649587 8.084466 5.858520 5.161938 45 H 9.206673 9.449145 2.733178 10.574480 10.794659 46 H 7.335915 6.550478 2.659926 8.574927 7.899359 47 H 11.206678 11.074416 4.641036 12.568256 12.452117 48 H 9.748090 8.748529 4.615037 10.958682 10.061750 21 22 23 24 25 21 C 0.000000 22 C 6.793702 0.000000 23 C 4.761502 8.800722 0.000000 24 C 7.894540 2.531961 9.737670 0.000000 25 C 2.087006 7.656729 5.202834 8.120757 0.000000 26 C 8.911826 3.018315 11.033246 1.399057 9.211090 27 C 8.137148 3.764816 9.690896 1.398694 8.027211 28 C 9.994430 4.398013 12.129393 2.417511 10.091114 29 C 9.307882 4.943788 10.916940 2.418221 9.018869 30 C 10.178196 5.202450 12.081173 2.792498 10.007213 31 C 11.433164 6.605730 13.345984 4.219236 11.120097 32 H 4.767443 4.221550 4.828858 5.677499 5.908414 33 H 3.238573 3.780552 6.088445 4.659925 3.879943 34 H 2.642440 4.405293 5.187705 5.935622 4.126641 35 H 6.315745 4.845790 5.702751 4.825101 6.493837 36 H 5.972663 5.788601 4.297487 6.343649 6.424694 37 H 6.863901 4.692886 5.909922 5.329637 7.510057 38 H 3.744492 5.590032 5.041205 5.597934 3.221766 39 H 4.668540 7.182802 3.363090 7.318372 4.214500 40 H 4.589340 8.502383 2.156370 9.959002 5.817372 41 H 5.635695 9.353860 2.136957 9.740485 5.275341 42 H 1.077117 6.821560 4.895498 8.236660 3.143421 43 H 7.509648 1.076279 9.768049 2.938032 8.440512 44 H 3.127857 8.504058 5.728028 8.730842 1.077052 45 H 9.002144 2.719903 11.277093 2.156547 9.519762 46 H 7.559098 4.026795 8.790248 2.139380 7.346986 47 H 10.826481 5.056088 13.115481 3.397032 10.980945 48 H 9.680270 5.882107 11.067726 3.398028 9.178508 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382022 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799047 6.117859 8.060054 7.492223 8.367232 33 H 5.702462 5.011427 6.811540 6.242678 7.048928 34 H 6.925517 6.452577 8.162703 7.764556 8.537519 35 H 6.176649 4.575015 7.102043 5.756479 6.926043 36 H 7.653062 6.268392 8.693754 7.497666 8.629607 37 H 6.516291 5.460000 7.589767 6.700423 7.673626 38 H 6.892687 5.300991 7.758093 6.379150 7.537805 39 H 8.694726 6.924762 9.575927 7.995240 9.268740 40 H 11.122378 10.211560 12.352723 11.536056 12.546740 41 H 11.112846 9.387619 12.037047 10.457405 11.742796 42 H 9.188920 8.633507 10.350487 9.859386 10.660050 43 H 2.908907 4.307664 4.241893 5.305521 5.281801 44 H 9.824000 8.497720 10.602638 9.381580 10.402915 45 H 1.080645 3.393946 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763960 0.000000 33 H 8.367047 3.319209 0.000000 34 H 9.907397 2.561729 1.772711 0.000000 35 H 8.161492 3.051414 4.244663 4.686014 0.000000 36 H 9.898723 2.502799 4.719381 4.513335 1.770776 37 H 8.970995 2.478405 4.894433 4.821807 1.768307 38 H 8.710427 4.021775 2.544112 3.481983 3.453650 39 H 10.415093 4.277518 4.487887 4.651841 3.448397 40 H 13.899922 4.516052 6.118432 4.701684 6.457434 41 H 12.880635 5.765117 6.551785 6.204416 5.487481 42 H 11.961049 4.685860 3.630727 2.540687 6.707719 43 H 6.614788 5.155002 4.595946 5.165237 5.903921 44 H 11.428459 6.842705 4.767074 5.174614 7.102705 45 H 4.570367 6.834744 5.860349 6.894749 6.662681 46 H 4.584829 5.545401 4.571885 5.994287 3.685892 47 H 2.667563 8.937710 7.673624 8.976357 8.129337 48 H 2.667334 8.014713 6.761124 8.326277 5.952529 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934698 4.792292 0.000000 39 H 3.059934 4.607880 2.382195 0.000000 40 H 4.979634 6.182955 5.966932 4.938683 0.000000 41 H 4.435893 6.201010 4.706988 2.493517 4.286020 42 H 6.207182 6.988973 4.556901 5.337630 4.232751 43 H 6.830373 5.665983 6.565090 8.234282 9.340545 44 H 7.101963 8.264597 3.738743 4.570549 6.585068 45 H 7.988431 6.768036 7.382660 9.192945 11.158984 46 H 5.410729 4.805217 4.444051 5.922288 9.458639 47 H 9.688885 8.520341 8.766475 10.624755 13.251613 48 H 7.717751 7.077250 6.503435 7.978842 11.875538 41 42 43 44 45 41 H 0.000000 42 H 6.127893 0.000000 43 H 10.392734 7.468064 0.000000 44 H 5.469939 4.156116 9.291502 0.000000 45 H 11.550850 9.159878 2.245328 10.209835 0.000000 46 H 8.376747 8.114787 4.776063 7.790107 4.281943 47 H 13.082092 11.137690 4.689754 11.500084 2.448497 48 H 10.400429 10.316948 6.323669 9.433010 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900278 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5082767527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4684595851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3341 3131. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000587 -0.000003267 -0.000002090 2 9 0.000000372 -0.000003338 -0.000000821 3 9 0.000000223 -0.000000022 -0.000000475 4 8 -0.000000146 0.000001298 0.000000627 5 7 -0.000000385 -0.000001895 0.000003053 6 7 0.000000354 0.000000245 -0.000001401 7 7 -0.000000780 -0.000000153 0.000003716 8 7 -0.000000613 -0.000002133 0.000005084 9 7 -0.000000338 0.000004959 0.000000345 10 6 0.000000176 -0.000000398 -0.000000032 11 6 0.000000377 -0.000000450 -0.000001807 12 6 -0.000000160 -0.000001824 0.000001408 13 6 0.000000038 -0.000000191 -0.000000151 14 6 0.000000664 0.000000928 -0.000003155 15 6 0.000000519 -0.000001128 -0.000001704 16 6 0.000000041 -0.000001869 -0.000000376 17 6 -0.000000202 0.000001373 0.000000026 18 6 0.000000158 -0.000000656 -0.000001395 19 6 0.000000360 -0.000001704 -0.000000688 20 6 -0.000000156 0.000001441 0.000000073 21 6 -0.000000879 -0.000002784 0.000003678 22 6 0.000000610 -0.000002548 -0.000001596 23 6 0.000000020 -0.000000058 -0.000000564 24 6 0.000000251 0.000000547 -0.000000961 25 6 -0.000001541 -0.000000576 0.000005336 26 6 0.000000316 -0.000000173 -0.000001024 27 6 0.000000001 0.000002392 -0.000000720 28 6 0.000000094 0.000000999 -0.000000748 29 6 -0.000000088 0.000003473 -0.000000116 30 6 -0.000000021 0.000002865 -0.000000357 31 6 -0.000000612 0.000003809 0.000000276 32 1 0.000000643 -0.000001809 -0.000002379 33 1 -0.000000251 -0.000001608 0.000001671 34 1 0.000000028 -0.000003238 0.000000748 35 1 0.000000443 0.000002217 -0.000002604 36 1 0.000000628 0.000001339 -0.000003185 37 1 0.000000929 0.000000740 -0.000004436 38 1 -0.000000548 0.000001452 0.000001934 39 1 -0.000000252 0.000002570 0.000000471 40 1 0.000000411 -0.000002953 -0.000001025 41 1 -0.000000228 0.000002729 0.000000232 42 1 -0.000000372 -0.000004233 0.000003087 43 1 0.000000619 -0.000003380 -0.000001696 44 1 -0.000001356 0.000000360 0.000006230 45 1 0.000000393 -0.000001565 -0.000001348 46 1 -0.000000075 0.000002868 -0.000000525 47 1 0.000000105 0.000000437 -0.000000718 48 1 -0.000000362 0.000004911 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000076 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= -4.09D-12 DEPred=-8.07D-12 R= 5.07D-01 Trust test= 5.07D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00258 0.00345 0.00384 0.00625 Eigenvalues --- 0.00816 0.01005 0.01341 0.01427 0.01609 Eigenvalues --- 0.01742 0.01867 0.01962 0.02119 0.02123 Eigenvalues --- 0.02180 0.02189 0.02206 0.02228 0.02233 Eigenvalues --- 0.02240 0.02244 0.02257 0.02270 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02335 0.02515 Eigenvalues --- 0.02549 0.02602 0.03283 0.03603 0.04033 Eigenvalues --- 0.04959 0.05176 0.05440 0.05510 0.05641 Eigenvalues --- 0.05678 0.05750 0.06001 0.06431 0.06612 Eigenvalues --- 0.07746 0.08234 0.08625 0.09322 0.12499 Eigenvalues --- 0.14793 0.15379 0.15553 0.15962 0.15987 Eigenvalues --- 0.15995 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16020 0.16048 0.16076 0.16494 0.17343 Eigenvalues --- 0.18046 0.19869 0.20273 0.21958 0.22152 Eigenvalues --- 0.22720 0.22849 0.23104 0.23923 0.24022 Eigenvalues --- 0.24298 0.24637 0.24746 0.24983 0.25061 Eigenvalues --- 0.25258 0.25898 0.26389 0.26912 0.27606 Eigenvalues --- 0.28589 0.29458 0.29795 0.30448 0.31859 Eigenvalues --- 0.33149 0.33698 0.34467 0.34938 0.34989 Eigenvalues --- 0.35027 0.35153 0.35256 0.35454 0.35816 Eigenvalues --- 0.35932 0.35941 0.35971 0.36021 0.36060 Eigenvalues --- 0.36144 0.36319 0.36476 0.36553 0.36786 Eigenvalues --- 0.37678 0.41560 0.42398 0.42979 0.43295 Eigenvalues --- 0.43713 0.44993 0.45510 0.46249 0.46935 Eigenvalues --- 0.47152 0.47461 0.47979 0.48201 0.48460 Eigenvalues --- 0.48623 0.49635 0.50021 0.51159 0.52562 Eigenvalues --- 0.53489 0.53804 0.56028 0.57450 0.61636 Eigenvalues --- 0.65488 0.66921 1.28404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.01063530D-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= 1.00962523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004509 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05733 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 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-0.00000 1.86465 A3 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91275 -0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92354 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 0.00000 0.00000 -0.00000 -0.00000 2.07530 A40 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 A41 2.15975 -0.00000 0.00000 -0.00000 -0.00000 2.15975 A42 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A43 2.05978 -0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A49 2.11352 -0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A53 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 -0.00000 -0.00000 1.92603 A55 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 -0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10855 A70 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10893 -0.00000 0.00000 0.00000 0.00000 2.10893 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 1.06392 D12 3.13119 0.00000 0.00000 0.00001 0.00001 3.13120 D13 1.97048 0.00000 0.00000 0.00002 0.00002 1.97050 D14 -2.23709 0.00000 0.00000 0.00002 0.00002 -2.23707 D15 -0.16980 0.00000 0.00000 0.00002 0.00002 -0.16978 D16 -0.02092 -0.00000 0.00000 -0.00000 -0.00000 -0.02092 D17 3.12702 0.00000 0.00000 -0.00000 -0.00000 3.12702 D18 -3.01596 -0.00000 0.00000 -0.00001 -0.00001 -3.01597 D19 0.13198 0.00000 0.00000 -0.00001 -0.00001 0.13197 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.13121 -0.00000 0.00000 -0.00001 -0.00001 3.13121 D22 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D23 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D24 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D25 3.13241 -0.00000 0.00000 0.00000 0.00000 3.13241 D26 0.01712 0.00000 0.00000 0.00000 0.00000 0.01712 D27 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D30 -0.92435 0.00000 0.00000 0.00002 0.00002 -0.92433 D31 1.23014 0.00000 0.00000 0.00002 0.00002 1.23016 D32 -3.00357 -0.00000 0.00000 0.00001 0.00001 -3.00355 D33 -2.98552 0.00000 0.00000 0.00002 0.00002 -2.98550 D34 -0.83103 0.00000 0.00000 0.00002 0.00002 -0.83101 D35 1.21845 0.00000 0.00000 0.00002 0.00002 1.21847 D36 1.17051 0.00000 0.00000 0.00002 0.00002 1.17052 D37 -2.95819 0.00000 0.00000 0.00002 0.00002 -2.95817 D38 -0.90871 0.00000 0.00000 0.00002 0.00002 -0.90869 D39 1.28806 0.00000 0.00000 0.00000 0.00000 1.28807 D40 -0.79410 0.00000 0.00000 0.00000 0.00000 -0.79410 D41 -2.89820 0.00000 0.00000 0.00000 0.00000 -2.89820 D42 -2.94947 -0.00000 0.00000 0.00000 0.00000 -2.94946 D43 1.25155 -0.00000 0.00000 0.00000 0.00000 1.25156 D44 -0.85255 -0.00000 0.00000 0.00000 0.00000 -0.85254 D45 -0.83359 0.00000 0.00000 0.00000 0.00000 -0.83359 D46 -2.91575 0.00000 0.00000 0.00000 0.00000 -2.91575 D47 1.26333 0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03968 0.00000 0.00000 0.00001 0.00001 -3.03967 D49 0.10174 0.00000 0.00000 0.00001 0.00001 0.10175 D50 1.18416 0.00000 0.00000 0.00001 0.00001 1.18417 D51 -1.95761 0.00000 0.00000 0.00001 0.00001 -1.95760 D52 -0.93728 0.00000 0.00000 0.00001 0.00001 -0.93727 D53 2.20414 0.00000 0.00000 0.00001 0.00001 2.20415 D54 1.12655 -0.00000 0.00000 0.00000 0.00000 1.12656 D55 -0.97279 -0.00000 0.00000 0.00001 0.00001 -0.97278 D56 -3.06698 -0.00000 0.00000 0.00000 0.00000 -3.06697 D57 -1.04195 0.00000 0.00000 0.00000 0.00000 -1.04194 D58 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D59 1.04771 0.00000 0.00000 0.00000 0.00000 1.04772 D60 -3.11315 0.00000 0.00000 0.00000 0.00000 -3.11314 D61 1.07070 0.00000 0.00000 0.00001 0.00001 1.07070 D62 -1.02349 0.00000 0.00000 0.00000 0.00000 -1.02349 D63 1.84524 0.00000 0.00000 0.00002 0.00002 1.84526 D64 -1.29015 0.00000 0.00000 0.00003 0.00003 -1.29012 D65 -2.27479 0.00000 0.00000 0.00002 0.00002 -2.27477 D66 0.87300 0.00000 0.00000 0.00003 0.00003 0.87303 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-0.00000 -0.00000 0.00364 D86 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D87 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D89 -3.06753 -0.00000 0.00000 -0.00005 -0.00005 -3.06758 D90 0.07378 -0.00000 0.00000 -0.00005 -0.00005 0.07373 D91 0.07627 -0.00000 0.00000 -0.00005 -0.00005 0.07622 D92 -3.06560 -0.00000 0.00000 -0.00005 -0.00005 -3.06566 D93 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00066 D95 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D96 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13947 D102 0.00772 0.00000 0.00000 -0.00000 -0.00000 0.00771 D103 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D104 -3.13359 -0.00000 0.00000 -0.00001 -0.00001 -3.13360 D105 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 0.00000 0.00000 0.00000 0.00000 3.13433 D112 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 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 0.000045 0.000004 NO Predicted change in Energy=-3.072452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746117 -1.565500 2.600260 2 9 0 -3.557362 -0.953292 1.730700 3 9 0 -6.923485 -0.956956 -1.511496 4 8 0 -0.782682 0.321546 -1.211056 5 7 0 -2.189090 1.986008 0.814457 6 7 0 1.564800 -1.041880 0.234376 7 7 0 -1.981111 2.728931 -0.293610 8 7 0 -3.804544 3.455149 0.809636 9 7 0 8.665351 0.763688 -1.745502 10 6 0 -1.503736 -0.182161 -0.113757 11 6 0 -0.863233 -1.543684 0.272787 12 6 0 -1.379942 0.813890 1.058767 13 6 0 -2.968530 -0.394375 -0.486966 14 6 0 -0.774308 -2.471403 -0.935585 15 6 0 0.493055 -1.361773 0.887417 16 6 0 -3.929556 -0.772180 0.443540 17 6 0 -3.407232 -0.214707 -1.795966 18 6 0 2.657870 -0.933094 1.062676 19 6 0 -5.260603 -0.967892 0.134781 20 6 0 -4.734079 -0.400662 -2.159098 21 6 0 -3.284828 2.422211 1.448346 22 6 0 2.398477 -1.180505 2.383459 23 6 0 -5.637354 -0.774443 -1.182079 24 6 0 3.955097 -0.572922 0.481196 25 6 0 -2.974929 3.596994 -0.248545 26 6 0 5.120963 -0.531361 1.253459 27 6 0 4.035300 -0.262212 -0.880190 28 6 0 6.332746 -0.187259 0.687137 29 6 0 5.242412 0.082521 -1.458136 30 6 0 6.399851 0.122207 -0.675534 31 6 0 7.649639 0.476272 -1.265659 32 1 0 -1.516944 -1.985116 1.025693 33 1 0 -0.337417 1.115208 1.143659 34 1 0 -1.704068 0.377406 1.998304 35 1 0 -0.100706 -2.048360 -1.676416 36 1 0 -1.755747 -2.607431 -1.386715 37 1 0 -0.394039 -3.445204 -0.632532 38 1 0 -1.025542 1.257961 -1.301460 39 1 0 -2.679325 0.072158 -2.539909 40 1 0 -5.971863 -1.256569 0.892912 41 1 0 -5.067194 -0.260409 -3.176389 42 1 0 -3.652463 1.968825 2.353590 43 1 0 3.073149 -1.159060 3.221751 44 1 0 -3.096763 4.356194 -1.002742 45 1 0 5.086756 -0.774309 2.305884 46 1 0 3.134919 -0.294523 -1.475011 47 1 0 7.228181 -0.158831 1.290688 48 1 0 5.295590 0.321719 -2.510341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432930 0.000000 3 F 8.723512 4.673610 0.000000 4 O 4.519325 4.240046 6.279673 0.000000 5 N 4.941431 3.369147 6.040330 2.975083 0.000000 6 N 2.557700 5.336982 8.666387 3.075528 4.857601 7 N 5.852726 4.487891 6.284591 2.841381 1.350186 8 N 7.008693 4.510412 5.880657 4.799408 2.183596 9 N 9.328720 12.822898 15.685254 9.473460 11.219017 10 C 3.786998 2.866016 5.650457 1.406309 2.456063 11 C 2.829773 3.119680 6.344649 2.384819 3.809203 12 C 3.543702 2.883676 6.361841 2.398170 1.445084 13 C 4.970021 2.361600 4.124055 2.411386 2.822667 14 C 3.954055 4.142358 6.359057 2.806514 4.993272 15 C 1.743381 4.157387 7.805366 2.977357 4.290322 16 C 5.209868 1.352077 3.580492 3.719777 3.282438 17 C 6.196915 3.606302 3.604981 2.741888 3.625096 18 C 2.533555 6.251062 9.921154 4.310612 5.663549 19 C 6.520461 2.334138 2.339984 4.850330 4.315284 20 C 7.351251 4.101291 2.349969 4.127215 4.584232 21 C 5.785955 3.398238 5.780940 4.212595 1.338929 22 C 1.710414 5.995811 10.105426 5.029559 5.790885 23 C 7.461941 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625155 11.066249 5.109828 6.664100 25 C 6.972318 4.996173 6.158296 4.057208 2.083937 26 C 4.692823 8.701673 12.365065 6.454014 7.743819 27 C 4.962944 8.058713 10.998918 4.864483 6.831497 28 C 6.063827 9.974471 13.459349 7.381824 8.795509 29 C 6.277199 9.416880 12.210341 6.034894 8.000948 30 C 6.748621 10.300134 13.393085 7.205227 8.914244 31 C 8.171461 11.688401 14.645496 8.433918 10.168913 32 H 2.788689 2.392697 6.060126 3.295888 4.033141 33 H 3.237580 3.871868 7.397297 2.524449 2.072525 34 H 3.184438 2.297187 6.429738 3.339470 2.055320 35 H 4.386368 4.975549 6.911489 2.509602 5.180919 36 H 4.820883 3.962356 5.426339 3.091378 5.112007 37 H 3.909499 4.669165 7.042558 3.830683 5.900342 38 H 5.131679 4.527002 6.303626 0.971611 2.522102 39 H 6.390377 4.478907 4.486603 2.329227 3.892932 40 H 6.938425 2.573651 2.603177 5.817622 4.982954 41 H 8.298646 5.180656 2.588989 4.749553 5.408948 42 H 5.647992 2.989281 5.847963 4.863731 2.123838 43 H 2.442647 6.799210 11.062422 6.058829 6.586173 44 H 7.925643 5.989532 6.567511 4.655830 3.121516 45 H 4.421966 8.665083 12.603637 6.929651 7.923487 46 H 4.891788 7.449644 10.080260 3.974520 6.227966 47 H 6.760979 10.823711 14.448491 8.406153 9.670166 48 H 7.097713 9.898830 12.326333 6.215587 8.357306 6 7 8 9 10 6 N 0.000000 7 N 5.203006 0.000000 8 N 7.027378 2.251544 0.000000 9 N 7.589322 10.923247 13.010417 0.000000 10 C 3.205655 2.955451 4.401862 10.342512 0.000000 11 C 2.479643 4.452606 5.824762 10.009564 1.553514 12 C 3.577011 2.420271 3.594024 10.429494 1.543455 13 C 4.635804 3.281376 4.147160 11.758920 1.526415 14 C 2.980565 5.376987 6.881290 10.011440 2.539311 15 C 1.295157 4.924448 6.455862 8.845126 2.526066 16 C 5.504946 4.074016 4.244993 12.875654 2.557988 17 C 5.433931 3.599431 4.518281 12.112269 2.540509 18 C 1.375761 6.063834 7.815593 6.845054 4.389403 19 C 6.826530 4.960352 4.705192 14.158602 3.846192 20 C 6.768733 4.566534 4.954260 13.456281 3.829658 21 C 6.082150 2.197309 1.320991 12.480310 3.520683 22 C 2.309284 6.452223 7.902131 7.752542 4.739203 23 C 7.344991 5.141121 5.021511 14.396203 4.310326 24 C 2.448339 6.836749 8.749015 5.378773 5.505045 25 C 6.508572 1.320317 1.352083 12.073302 4.057658 26 C 3.734361 7.966328 9.785392 4.820125 6.773319 27 C 2.820197 6.744495 8.839538 4.820644 5.592383 28 C 4.865046 8.864888 10.772501 3.501868 7.877303 29 C 4.201632 7.780675 9.917904 3.501867 6.883889 30 C 5.055765 8.785295 10.837154 2.586275 7.929371 31 C 6.448268 9.938345 12.015776 1.159537 9.249037 32 H 3.318588 4.917139 5.905614 10.904796 2.132878 33 H 3.016331 2.715065 4.196173 9.461535 2.150479 34 H 3.976344 3.295344 3.911194 11.031325 2.194093 35 H 2.727276 5.317009 7.084312 9.206310 2.809466 36 H 4.013093 5.451828 6.765826 10.958670 2.750612 37 H 3.219401 6.383855 7.831109 10.051170 3.485399 38 H 3.789187 2.023024 4.123980 9.713644 1.926982 39 H 5.191371 3.548494 4.891850 11.393461 2.707934 40 H 7.568424 5.763519 5.186954 15.009686 4.704455 41 H 7.498490 5.174019 5.593572 13.844819 4.699369 42 H 6.385550 3.221622 2.148508 13.037770 3.915554 43 H 3.348621 7.281468 8.626232 7.722906 5.746984 44 H 7.238773 2.096552 2.144189 12.320921 4.891287 45 H 4.094743 8.305709 9.959031 5.620098 7.045558 46 H 2.438405 6.058939 8.211930 5.637256 4.835572 47 H 5.828332 9.780604 11.619521 3.483525 8.844172 48 H 4.828215 7.978655 10.181015 3.483619 7.226918 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054491 0.000000 15 C 1.500127 2.875933 3.848034 2.482101 0.000000 16 C 3.166498 3.065070 1.390018 3.839913 4.483764 17 C 3.538057 3.649304 1.392199 3.572845 4.871196 18 C 3.659906 4.399533 5.860716 4.259024 2.213798 19 C 4.437053 4.368985 2.443172 4.851090 5.816028 20 C 4.712113 4.804168 2.431712 4.633006 6.126004 21 C 4.793161 2.523303 3.432002 5.994440 5.376391 22 C 3.901998 4.473128 6.136946 4.769595 2.429327 23 C 5.049811 5.066533 2.783928 5.156515 6.496899 24 C 4.919565 5.542516 6.993271 5.289496 3.573938 25 C 5.581901 3.463916 3.998489 6.491549 6.156841 26 C 6.147936 6.641488 8.275732 6.581025 4.716047 27 C 5.192991 5.851700 7.016105 5.293007 4.108645 28 C 7.334418 7.786267 9.377374 7.639421 5.959998 29 C 6.551301 7.122168 8.281919 6.557173 5.490355 30 C 7.511784 8.000713 9.384508 7.633020 6.287706 31 C 8.883470 9.330074 10.682224 8.930880 7.696157 32 H 1.090444 2.802552 2.631672 2.152811 2.108975 33 H 2.846859 1.088511 3.443913 4.168682 2.625029 34 H 2.715695 1.085498 2.893282 4.193789 3.014326 35 H 2.153030 4.160547 3.517794 1.086985 2.719778 36 H 2.163812 4.222209 2.679180 1.088690 3.432266 37 H 2.157666 4.687470 3.994590 1.088454 2.727245 38 H 3.217734 2.427647 2.677465 3.755682 3.736353 39 H 3.717579 3.897311 2.125057 3.559867 4.885358 40 H 5.154133 5.039846 3.415765 5.642145 6.465777 41 H 5.587208 5.717210 3.413990 5.323399 6.974518 42 H 4.944417 2.859159 3.757824 6.230415 5.516146 43 H 4.933501 5.329264 7.130303 5.814518 3.485268 44 H 6.436162 4.443558 4.780207 7.212100 7.011037 45 H 6.334651 6.774648 8.534167 6.909365 4.843475 46 H 4.538769 5.294580 6.183712 4.506866 3.701288 47 H 8.271936 8.666011 10.353186 8.622303 6.853584 48 H 7.011179 7.585742 8.538297 6.864768 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618414 6.743395 0.000000 19 C 1.380334 2.780297 7.972729 0.000000 20 C 2.749365 1.388152 8.081103 2.420921 0.000000 21 C 3.410198 4.182569 6.835384 4.137867 4.804435 22 C 6.631291 7.218491 1.368563 7.985190 8.492134 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887261 7.714770 1.466507 9.230663 9.083095 25 C 4.525481 4.136479 7.346388 5.119515 4.767187 26 C 9.089876 9.062526 2.502921 10.450785 10.429980 27 C 8.090195 7.498813 2.474293 9.377737 8.863226 28 C 10.281843 10.051553 3.768555 11.632721 11.428963 29 C 9.405950 8.661341 3.750444 10.674928 10.012752 30 C 10.428274 9.876627 4.258809 11.739298 11.244499 31 C 11.771056 11.091127 5.685527 13.066032 12.446836 32 H 2.762392 3.830052 4.305484 3.980383 4.796180 33 H 4.117750 4.453519 3.629578 5.440120 5.704095 34 H 2.948158 4.200934 4.649657 4.234558 5.202917 35 H 4.558831 3.782815 4.044278 5.574260 4.941258 36 H 3.382813 2.935987 5.318171 4.157770 3.786405 37 H 4.561016 4.568262 4.300997 5.514461 5.516846 38 H 3.949657 2.843543 4.894628 4.995293 4.152086 39 H 3.343195 1.079627 6.517270 3.859880 2.142567 40 H 2.146529 3.859128 8.637462 1.078883 3.402859 41 H 3.828840 2.159428 8.837352 3.391428 1.079591 42 H 3.352340 4.695398 7.064552 4.016657 5.210443 43 H 7.543607 8.250129 2.210231 8.889170 9.512177 44 H 5.393097 4.649595 8.084449 5.858503 5.161942 45 H 9.206640 9.449136 2.733179 10.574450 10.794651 46 H 7.335925 6.550506 2.659926 8.574943 7.899390 47 H 11.206647 11.074410 4.641036 12.568230 12.452115 48 H 9.748094 8.748554 4.615037 10.958693 10.061782 21 22 23 24 25 21 C 0.000000 22 C 6.793671 0.000000 23 C 4.761524 8.800712 0.000000 24 C 7.894475 2.531961 9.737670 0.000000 25 C 2.087006 7.656725 5.202831 8.120714 0.000000 26 C 8.911728 3.018313 11.033237 1.399057 9.211015 27 C 8.137105 3.764818 9.690911 1.398694 8.027188 28 C 9.994323 4.398012 12.129387 2.417511 10.091030 29 C 9.307826 4.943789 10.916955 2.418221 9.018832 30 C 10.178109 5.202450 12.081179 2.792499 10.007146 31 C 11.433070 6.605730 13.345991 4.219236 11.120022 32 H 4.767450 4.221546 4.828847 5.677500 5.908414 33 H 3.238569 3.780544 6.088446 4.659862 3.879944 34 H 2.642439 4.405259 5.187710 5.935562 4.126641 35 H 6.315757 4.845789 5.702780 4.825116 6.493843 36 H 5.972685 5.788601 4.297510 6.343663 6.424697 37 H 6.863911 4.692889 5.909934 5.329669 7.510059 38 H 3.744501 5.590050 5.041203 5.597926 3.221771 39 H 4.668572 7.182812 3.363090 7.318385 4.214522 40 H 4.589345 8.502359 2.156370 9.958987 5.817354 41 H 5.635730 9.353862 2.136956 9.740500 5.275357 42 H 1.077117 6.821514 4.895535 8.236584 3.143421 43 H 7.509617 1.076279 9.768036 2.938032 8.440513 44 H 3.127857 8.504061 5.728018 8.730807 1.077052 45 H 9.002030 2.719900 11.277075 2.156547 9.519673 46 H 7.559088 4.026798 8.790273 2.139380 7.346997 47 H 10.826356 5.056086 13.115469 3.397032 10.980843 48 H 9.680229 5.882109 11.067751 3.398028 9.178487 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799051 6.117860 8.060058 7.492225 8.367236 33 H 5.702381 5.011377 6.811453 6.242617 7.048850 34 H 6.925438 6.452533 8.162620 7.764504 8.537449 35 H 6.176672 4.575024 7.102069 5.756494 6.926065 36 H 7.653086 6.268401 8.693780 7.497679 8.629629 37 H 6.516340 5.460020 7.589819 6.700451 7.673670 38 H 6.892663 5.300992 7.758066 6.379143 7.537785 39 H 8.694732 6.924786 9.575935 7.995265 9.268756 40 H 11.122351 10.211559 12.352698 11.536055 12.546727 41 H 11.112853 9.387648 12.037060 10.457437 11.742819 42 H 9.188809 8.633456 10.350370 9.859321 10.659954 43 H 2.908904 4.307667 4.241890 5.305523 5.281801 44 H 9.823932 8.497706 10.602560 9.381552 10.402855 45 H 1.080645 3.393946 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399641 2.152008 48 H 3.863214 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763964 0.000000 33 H 8.366966 3.319218 0.000000 34 H 9.907324 2.561737 1.772711 0.000000 35 H 8.161516 3.051414 4.244645 4.686008 0.000000 36 H 9.898746 2.502802 4.719374 4.513344 1.770776 37 H 8.971041 2.478403 4.894426 4.821806 1.768307 38 H 8.710402 4.021774 2.544111 3.481984 3.453647 39 H 10.415110 4.277503 4.487890 4.651847 3.448405 40 H 13.899910 4.516050 6.118430 4.701685 6.457466 41 H 12.880662 5.765100 6.551788 6.204423 5.487503 42 H 11.960945 4.685872 3.630720 2.540686 6.707734 43 H 6.614788 5.154997 4.595946 5.165206 5.903919 44 H 11.428390 6.842703 4.767077 5.174614 7.102711 45 H 4.570366 6.834750 5.860264 6.894660 6.662709 46 H 4.584829 5.545400 4.571858 5.994264 3.685889 47 H 2.667563 8.937715 7.673529 8.976265 8.129367 48 H 2.667334 8.014714 6.761072 8.326234 5.952538 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934683 4.792288 0.000000 39 H 3.059911 4.607869 2.382201 0.000000 40 H 4.979674 6.182978 5.966927 4.938683 0.000000 41 H 4.435891 6.201009 4.706990 2.493517 4.286020 42 H 6.207216 6.988988 4.556910 5.337666 4.232772 43 H 6.830372 5.665981 6.565113 8.234293 9.340516 44 H 7.101960 8.264598 3.738747 4.570569 6.585044 45 H 7.988459 6.768093 7.382632 9.192945 11.158948 46 H 5.410726 4.805217 4.444071 5.922322 9.458651 47 H 9.688916 8.520402 8.766440 10.624759 13.251581 48 H 7.717759 7.077269 6.503434 7.978873 11.875547 41 42 43 44 45 41 H 0.000000 42 H 6.127937 0.000000 43 H 10.392736 7.468013 0.000000 44 H 5.469950 4.156116 9.291511 0.000000 45 H 11.550849 9.159749 2.245319 10.209753 0.000000 46 H 8.376784 8.114770 4.776067 7.790126 4.281943 47 H 13.082100 11.137553 4.689749 11.499988 2.448497 48 H 10.400470 10.316900 6.323672 9.432997 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900275 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5093441608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4695270012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000001 0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 808 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 808 238. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000695 -0.000003253 -0.000001996 2 9 0.000000397 -0.000003388 -0.000000899 3 9 0.000000114 -0.000000041 -0.000000530 4 8 -0.000000201 0.000001325 0.000000583 5 7 -0.000000562 -0.000001734 0.000002899 6 7 0.000000317 0.000000096 -0.000001495 7 7 -0.000000882 -0.000000295 0.000004198 8 7 -0.000001245 -0.000002217 0.000005055 9 7 -0.000000360 0.000004886 0.000000359 10 6 -0.000000001 -0.000000163 0.000000086 11 6 0.000000467 -0.000000756 -0.000001818 12 6 -0.000000236 -0.000001667 0.000001378 13 6 -0.000000006 -0.000000287 -0.000000208 14 6 0.000000599 0.000001002 -0.000003157 15 6 0.000000370 -0.000000937 -0.000001662 16 6 0.000000232 -0.000001764 -0.000000581 17 6 -0.000000041 0.000001383 0.000000245 18 6 0.000000286 -0.000000703 -0.000001294 19 6 0.000000416 -0.000001743 -0.000000587 20 6 -0.000000090 0.000001486 -0.000000020 21 6 -0.000000378 -0.000003026 0.000003642 22 6 0.000000532 -0.000002397 -0.000001641 23 6 0.000000036 -0.000000115 -0.000000445 24 6 0.000000230 0.000000526 -0.000000942 25 6 -0.000000996 -0.000000480 0.000005170 26 6 0.000000283 -0.000000168 -0.000000959 27 6 -0.000000020 0.000002422 -0.000000730 28 6 0.000000120 0.000000921 -0.000000593 29 6 -0.000000259 0.000003517 -0.000000258 30 6 -0.000000099 0.000002795 -0.000000291 31 6 -0.000000361 0.000003953 0.000000135 32 1 0.000000672 -0.000001836 -0.000002424 33 1 -0.000000269 -0.000001661 0.000001712 34 1 0.000000050 -0.000003154 0.000000704 35 1 0.000000431 0.000002193 -0.000002607 36 1 0.000000648 0.000001340 -0.000003183 37 1 0.000000920 0.000000727 -0.000004435 38 1 -0.000000591 0.000001396 0.000001898 39 1 -0.000000279 0.000002629 0.000000478 40 1 0.000000396 -0.000002982 -0.000001027 41 1 -0.000000241 0.000002743 0.000000195 42 1 -0.000000407 -0.000004211 0.000003055 43 1 0.000000609 -0.000003430 -0.000001702 44 1 -0.000001414 0.000000442 0.000006201 45 1 0.000000398 -0.000001598 -0.000001360 46 1 -0.000000046 0.000002912 -0.000000521 47 1 0.000000124 0.000000386 -0.000000709 48 1 -0.000000358 0.000004926 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001835 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 0.000000052 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= 2.82D-11 DEPred=-3.07D-11 R=-9.18D-01 Trust test=-9.18D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00241 0.00325 0.00361 0.00622 Eigenvalues --- 0.00834 0.01006 0.01327 0.01448 0.01607 Eigenvalues --- 0.01783 0.01866 0.01951 0.02120 0.02123 Eigenvalues --- 0.02180 0.02190 0.02206 0.02230 0.02233 Eigenvalues --- 0.02236 0.02246 0.02257 0.02271 0.02287 Eigenvalues --- 0.02300 0.02316 0.02320 0.02334 0.02515 Eigenvalues --- 0.02549 0.02613 0.03274 0.03603 0.04046 Eigenvalues --- 0.04962 0.05202 0.05434 0.05515 0.05662 Eigenvalues --- 0.05683 0.05750 0.06003 0.06460 0.06603 Eigenvalues --- 0.07742 0.08279 0.08630 0.09347 0.12553 Eigenvalues --- 0.14963 0.15381 0.15547 0.15972 0.15986 Eigenvalues --- 0.15994 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16022 0.16050 0.16082 0.16557 0.17380 Eigenvalues --- 0.18042 0.19804 0.20279 0.21894 0.22128 Eigenvalues --- 0.22788 0.22858 0.23105 0.23975 0.24110 Eigenvalues --- 0.24297 0.24624 0.24752 0.24981 0.25061 Eigenvalues --- 0.25233 0.25898 0.26491 0.26924 0.27657 Eigenvalues --- 0.28596 0.29427 0.29782 0.30391 0.31940 Eigenvalues --- 0.33166 0.33697 0.34477 0.34944 0.34994 Eigenvalues --- 0.35028 0.35152 0.35267 0.35454 0.35831 Eigenvalues --- 0.35934 0.35946 0.35972 0.36021 0.36063 Eigenvalues --- 0.36146 0.36332 0.36480 0.36556 0.36803 Eigenvalues --- 0.37676 0.41590 0.42409 0.42981 0.43397 Eigenvalues --- 0.43747 0.44973 0.45529 0.46324 0.46847 Eigenvalues --- 0.47141 0.47424 0.47995 0.48201 0.48446 Eigenvalues --- 0.48676 0.49585 0.50076 0.51115 0.52533 Eigenvalues --- 0.53502 0.53795 0.56048 0.57431 0.61659 Eigenvalues --- 0.65480 0.66795 1.28530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.45944106D-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: 0.53818 0.46182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002026 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 3.29451 0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 -0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 0.00000 2.55507 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 0.00000 2.93572 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 -0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 -0.00000 0.00000 -0.00000 2.58621 R33 2.77130 0.00000 -0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 0.00000 2.03387 R40 2.64383 0.00000 -0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 -0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 0.00000 2.60997 R44 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 -0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 -0.00000 0.00000 0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A4 1.91276 0.00000 -0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 -0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 -0.00000 0.00000 -0.00000 1.79163 A9 1.87199 0.00000 -0.00000 0.00000 -0.00000 1.87199 A10 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 -0.00000 0.00000 1.92143 A13 1.91202 -0.00000 -0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 -0.00000 0.00000 -0.00000 1.93096 A15 1.93885 -0.00000 -0.00000 0.00000 -0.00000 1.93885 A16 1.94811 0.00000 -0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92354 -0.00000 -0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 -0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 -0.00000 0.00000 -0.00000 1.92847 A22 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 -0.00000 -0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 -0.00000 -0.00000 0.00000 0.00000 2.13836 A28 2.11103 0.00000 -0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 0.00000 0.00000 -0.00000 0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 -0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 -0.00000 -0.00000 0.00000 -0.00000 1.89806 A35 1.89498 0.00000 -0.00000 0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 -0.00000 0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 -0.00000 0.00000 2.11719 A38 2.17915 -0.00000 -0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 -0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 -0.00000 -0.00000 0.00000 0.00000 2.04811 A41 2.15975 0.00000 0.00000 -0.00000 -0.00000 2.15975 A42 2.12924 -0.00000 -0.00000 0.00000 0.00000 2.12924 A43 2.05978 -0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 0.00000 -0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 -0.00000 -0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 -0.00000 -0.00000 0.00000 0.00000 2.04401 A49 2.11352 0.00000 0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 0.00000 -0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A54 1.92603 0.00000 0.00000 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2.10892 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 -0.00000 -0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 -0.00000 -0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A82 2.09416 -0.00000 -0.00000 -0.00000 -0.00000 2.09416 A83 2.09536 -0.00000 -0.00000 -0.00000 -0.00000 2.09536 A84 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 A85 3.14199 0.00000 0.00000 -0.00000 0.00000 3.14199 D1 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D2 -3.13038 -0.00000 -0.00000 -0.00000 -0.00000 -3.13038 D3 -0.00499 0.00000 -0.00000 0.00000 -0.00000 -0.00499 D4 3.13774 0.00000 -0.00000 -0.00000 -0.00000 3.13773 D5 -2.88859 -0.00000 0.00000 -0.00000 -0.00000 -2.88859 D6 -0.81164 0.00000 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0.00000 0.00000 0.00000 -3.14092 D115 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 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=-1.430013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746121 -1.565481 2.600270 2 9 0 -3.557367 -0.953294 1.730699 3 9 0 -6.923478 -0.956969 -1.511510 4 8 0 -0.782679 0.321549 -1.211048 5 7 0 -2.189099 1.986011 0.814456 6 7 0 1.564802 -1.041876 0.234382 7 7 0 -1.981116 2.728934 -0.293610 8 7 0 -3.804558 3.455148 0.809624 9 7 0 8.665350 0.763674 -1.745516 10 6 0 -1.503736 -0.182157 -0.113750 11 6 0 -0.863231 -1.543678 0.272798 12 6 0 -1.379949 0.813896 1.058772 13 6 0 -2.968528 -0.394376 -0.486966 14 6 0 -0.774304 -2.471401 -0.935571 15 6 0 0.493057 -1.361763 0.887427 16 6 0 -3.929557 -0.772184 0.443537 17 6 0 -3.407226 -0.214709 -1.795966 18 6 0 2.657873 -0.933088 1.062680 19 6 0 -5.260601 -0.967900 0.134773 20 6 0 -4.734071 -0.400668 -2.159104 21 6 0 -3.284842 2.422213 1.448339 22 6 0 2.398482 -1.180491 2.383465 23 6 0 -5.637348 -0.774451 -1.182088 24 6 0 3.955100 -0.572922 0.481196 25 6 0 -2.974937 3.596994 -0.248552 26 6 0 5.120974 -0.531397 1.253449 27 6 0 4.035293 -0.262179 -0.880183 28 6 0 6.332756 -0.187299 0.687123 29 6 0 5.242405 0.082550 -1.458133 30 6 0 6.399852 0.122200 -0.675540 31 6 0 7.649640 0.476261 -1.265669 32 1 0 -1.516942 -1.985109 1.025705 33 1 0 -0.337425 1.115216 1.143669 34 1 0 -1.704079 0.377412 1.998307 35 1 0 -0.100703 -2.048360 -1.676403 36 1 0 -1.755743 -2.607432 -1.386701 37 1 0 -0.394035 -3.445200 -0.632515 38 1 0 -1.025544 1.257963 -1.301456 39 1 0 -2.679317 0.072158 -2.539907 40 1 0 -5.971864 -1.256578 0.892902 41 1 0 -5.067183 -0.260416 -3.176396 42 1 0 -3.652480 1.968826 2.353582 43 1 0 3.073155 -1.159040 3.221756 44 1 0 -3.096770 4.356192 -1.002751 45 1 0 5.086774 -0.774373 2.305868 46 1 0 3.134906 -0.294463 -1.474996 47 1 0 7.228198 -0.158900 1.290666 48 1 0 5.295576 0.321773 -2.510332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432939 0.000000 3 F 8.723519 4.673610 0.000000 4 O 4.519321 4.240047 6.279673 0.000000 5 N 4.941432 3.369150 6.040330 2.975083 0.000000 6 N 2.557700 5.336987 8.666385 3.075526 4.857608 7 N 5.852724 4.487895 6.284592 2.841382 1.350186 8 N 7.008695 4.510415 5.880655 4.799407 2.183596 9 N 9.328719 12.822904 15.685246 9.473457 11.219030 10 C 3.786998 2.866016 5.650457 1.406309 2.456063 11 C 2.829774 3.119679 6.344649 2.384818 3.809203 12 C 3.543703 2.883678 6.361841 2.398171 1.445084 13 C 4.970024 2.361600 4.124055 2.411386 2.822667 14 C 3.954056 4.142353 6.359052 2.806515 4.993272 15 C 1.743381 4.157390 7.805367 2.977354 4.290324 16 C 5.209874 1.352076 3.580491 3.719777 3.282440 17 C 6.196917 3.606302 3.604982 2.741888 3.625094 18 C 2.533555 6.251069 9.921155 4.310609 5.663558 19 C 6.520468 2.334137 2.339984 4.850330 4.315285 20 C 7.351254 4.101291 2.349969 4.127215 4.584231 21 C 5.785958 3.398241 5.780938 4.212594 1.338929 22 C 1.710414 5.995820 10.105430 5.029556 5.790892 23 C 7.461947 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625163 11.066247 5.109826 6.664112 25 C 6.972318 4.996177 6.158296 4.057208 2.083937 26 C 4.692823 8.701688 12.365069 6.454020 7.743851 27 C 4.962943 8.058712 10.998908 4.864470 6.831488 28 C 6.063827 9.974484 13.459350 7.381829 8.795539 29 C 6.277198 9.416879 12.210330 6.034883 8.000942 30 C 6.748620 10.300141 13.393080 7.205225 8.914256 31 C 8.171460 11.688407 14.645489 8.433915 10.168926 32 H 2.788691 2.392696 6.060129 3.295888 4.033140 33 H 3.237576 3.871868 7.397298 2.524451 2.072525 34 H 3.184443 2.297187 6.429736 3.339470 2.055320 35 H 4.386368 4.975545 6.911482 2.509604 5.180920 36 H 4.820884 3.962348 5.426332 3.091381 5.112006 37 H 3.909501 4.669159 7.042553 3.830684 5.900342 38 H 5.131677 4.527003 6.303624 0.971611 2.522102 39 H 6.390377 4.478907 4.486604 2.329227 3.892929 40 H 6.938433 2.573651 2.603176 5.817622 4.982956 41 H 8.298649 5.180656 2.588989 4.749552 5.408946 42 H 5.647998 2.989283 5.847960 4.863730 2.123838 43 H 2.442647 6.799221 11.062428 6.058825 6.586180 44 H 7.925641 5.989536 6.567512 4.655830 3.121516 45 H 4.421966 8.665103 12.603645 6.929662 7.923532 46 H 4.891787 7.449635 10.080245 3.974495 6.227936 47 H 6.760980 10.823729 14.448496 8.406161 9.670207 48 H 7.097712 9.898825 12.326317 6.215571 8.357288 6 7 8 9 10 6 N 0.000000 7 N 5.203011 0.000000 8 N 7.027385 2.251544 0.000000 9 N 7.589321 10.923256 13.010433 0.000000 10 C 3.205657 2.955451 4.401862 10.342513 0.000000 11 C 2.479642 4.452606 5.824761 10.009562 1.553514 12 C 3.577020 2.420271 3.594024 10.429506 1.543455 13 C 4.635804 3.281377 4.147158 11.758918 1.526415 14 C 2.980562 5.376988 6.881288 10.011434 2.539311 15 C 1.295157 4.924448 6.455864 8.845125 2.526066 16 C 5.504948 4.074019 4.244994 12.875655 2.557989 17 C 5.433929 3.599430 4.518277 12.112262 2.540509 18 C 1.375761 6.063840 7.815604 6.845053 4.389405 19 C 6.826531 4.960354 4.705192 14.158600 3.846192 20 C 6.768731 4.566534 4.954256 13.456271 3.829658 21 C 6.082158 2.197309 1.320991 12.480327 3.520682 22 C 2.309284 6.452226 7.902141 7.752541 4.739204 23 C 7.344989 5.141122 5.021509 14.396196 4.310326 24 C 2.448339 6.836757 8.749029 5.378772 5.505048 25 C 6.508577 1.320317 1.352083 12.073313 4.057658 26 C 3.734360 7.966356 9.785429 4.820125 6.773328 27 C 2.820197 6.744480 8.839527 4.820643 5.592376 28 C 4.865045 8.864915 10.772537 3.501868 7.877311 29 C 4.201632 7.780663 9.917897 3.501867 6.883884 30 C 5.055764 8.785304 10.837169 2.586275 7.929372 31 C 6.448267 9.938355 12.015792 1.159537 9.249039 32 H 3.318588 4.917139 5.905613 10.904795 2.132878 33 H 3.016342 2.715065 4.196174 9.461551 2.150479 34 H 3.976355 3.295344 3.911193 11.031341 2.194093 35 H 2.727272 5.317011 7.084312 9.206302 2.809466 36 H 4.013090 5.451829 6.765822 10.958663 2.750612 37 H 3.219397 6.383856 7.831107 10.051162 3.485399 38 H 3.789188 2.023024 4.123978 9.713647 1.926982 39 H 5.191367 3.548491 4.891845 11.393451 2.707934 40 H 7.568426 5.763522 5.186956 15.009687 4.704455 41 H 7.498486 5.174019 5.593567 13.844806 4.699369 42 H 6.385559 3.221622 2.148508 13.037789 3.915553 43 H 3.348621 7.281470 8.626242 7.722905 5.746985 44 H 7.238776 2.096552 2.144189 12.320931 4.891287 45 H 4.094741 8.305752 9.959085 5.620099 7.045572 46 H 2.438407 6.058902 8.211896 5.637255 4.835556 47 H 5.828331 9.780643 11.619571 3.483525 8.844184 48 H 4.828216 7.978629 10.180991 3.483619 7.226907 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054489 0.000000 15 C 1.500127 2.875936 3.848034 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839908 4.483766 17 C 3.538058 3.649303 1.392199 3.572844 4.871195 18 C 3.659906 4.399543 5.860717 4.259021 2.213798 19 C 4.437052 4.368985 2.443172 4.851084 5.816030 20 C 4.712114 4.804167 2.431713 4.633003 6.126004 21 C 4.793160 2.523303 3.432001 5.994438 5.376395 22 C 3.901999 4.473135 6.136949 4.769593 2.429327 23 C 5.049812 5.066532 2.783928 5.156511 6.496899 24 C 4.919565 5.542528 6.993272 5.289492 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147935 6.641514 8.275739 6.581013 4.716046 27 C 5.192990 5.851696 7.016097 5.293011 4.108645 28 C 7.334416 7.786292 9.377380 7.639409 5.959997 29 C 6.551301 7.122167 8.281911 6.557174 5.490355 30 C 7.511783 8.000725 9.384507 7.633014 6.287705 31 C 8.883468 9.330086 10.682223 8.930874 7.696157 32 H 1.090444 2.802551 2.631674 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168684 2.625031 34 H 2.715695 1.085498 2.893280 4.193789 3.014332 35 H 2.153030 4.160549 3.517790 1.086985 2.719778 36 H 2.163812 4.222209 2.679176 1.088689 3.432266 37 H 2.157666 4.687471 3.994588 1.088454 2.727245 38 H 3.217734 2.427648 2.677463 3.755683 3.736351 39 H 3.717580 3.897310 2.125057 3.559868 4.885356 40 H 5.154132 5.039847 3.415765 5.642139 6.465779 41 H 5.587209 5.717209 3.413990 5.323397 6.974517 42 H 4.944417 2.859159 3.757821 6.230412 5.516150 43 H 4.933502 5.329270 7.130306 5.814517 3.485268 44 H 6.436162 4.443558 4.780207 7.212100 7.011037 45 H 6.334648 6.774685 8.534179 6.909346 4.843473 46 H 4.538769 5.294560 6.183696 4.506880 3.701288 47 H 8.271934 8.666043 10.353195 8.622287 6.853583 48 H 7.011178 7.585731 8.538284 6.864775 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618418 6.743394 0.000000 19 C 1.380333 2.780297 7.972732 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410198 4.182565 6.835396 4.137867 4.804432 22 C 6.631297 7.218492 1.368563 7.985197 8.492135 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887264 7.714767 1.466507 9.230665 9.083091 25 C 4.525483 4.136477 7.346395 5.119517 4.767186 26 C 9.089886 9.062528 2.502921 10.450793 10.429981 27 C 8.090190 7.498801 2.474292 9.377731 8.863214 28 C 10.281852 10.051554 3.768555 11.632728 11.428963 29 C 9.405945 8.661329 3.750444 10.674921 10.012739 30 C 10.428276 9.876621 4.258809 11.739297 11.244492 31 C 11.771057 11.091120 5.685526 13.066031 12.446828 32 H 2.762393 3.830055 4.305484 3.980385 4.796184 33 H 4.117750 4.453520 3.629589 5.440120 5.704096 34 H 2.948157 4.200932 4.649671 4.234557 5.202915 35 H 4.558826 3.782812 4.044274 5.574254 4.941254 36 H 3.382805 2.935986 5.318167 4.157761 3.786403 37 H 4.561011 4.568262 4.300992 5.514456 5.516844 38 H 3.949657 2.843539 4.894630 4.995291 4.152083 39 H 3.343195 1.079627 6.517266 3.859879 2.142567 40 H 2.146529 3.859128 8.637466 1.078883 3.402859 41 H 3.828840 2.159428 8.837349 3.391428 1.079591 42 H 3.352339 4.695394 7.064566 4.016655 5.210439 43 H 7.543615 8.250130 2.210231 8.889179 9.512180 44 H 5.393099 4.649593 8.084454 5.858505 5.161940 45 H 9.206655 9.449143 2.733179 10.574463 10.794657 46 H 7.335913 6.550487 2.659926 8.574930 7.899372 47 H 11.206660 11.074414 4.641036 12.568240 12.452117 48 H 9.748084 8.748537 4.615037 10.958682 10.061764 21 22 23 24 25 21 C 0.000000 22 C 6.793681 0.000000 23 C 4.761522 8.800716 0.000000 24 C 7.894489 2.531961 9.737669 0.000000 25 C 2.087006 7.656730 5.202832 8.120724 0.000000 26 C 8.911763 3.018314 11.033241 1.399057 9.211047 27 C 8.137098 3.764817 9.690901 1.398694 8.027173 28 C 9.994358 4.398013 12.129390 2.417511 10.091061 29 C 9.307822 4.943788 10.916945 2.418221 9.018820 30 C 10.178125 5.202449 12.081174 2.792498 10.007157 31 C 11.433086 6.605730 13.345985 4.219235 11.120033 32 H 4.767449 4.221547 4.828850 5.677500 5.908414 33 H 3.238569 3.780549 6.088446 4.659877 3.879945 34 H 2.642439 4.405272 5.187708 5.935577 4.126641 35 H 6.315756 4.845787 5.702774 4.825110 6.493843 36 H 5.972681 5.788600 4.297504 6.343658 6.424695 37 H 6.863909 4.692887 5.909930 5.329663 7.510059 38 H 3.744500 5.590049 5.041200 5.597928 3.221771 39 H 4.668568 7.182810 3.363090 7.318380 4.214518 40 H 4.589346 8.502368 2.156370 9.958991 5.817357 41 H 5.635726 9.353862 2.136957 9.740494 5.275355 42 H 1.077117 6.821527 4.895532 8.236601 3.143421 43 H 7.509628 1.076279 9.768041 2.938032 8.440517 44 H 3.127857 8.504064 5.728019 8.730815 1.077052 45 H 9.002081 2.719902 11.277085 2.156547 9.519722 46 H 7.559060 4.026796 8.790258 2.139380 7.346958 47 H 10.826403 5.056087 13.115475 3.397032 10.980888 48 H 9.680211 5.882108 11.067735 3.398028 9.178458 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708838 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117860 8.060057 7.492225 8.367235 33 H 5.702412 5.011374 6.811483 6.242618 7.048866 34 H 6.925467 6.452533 8.162648 7.764507 8.537465 35 H 6.176659 4.575027 7.102056 5.756494 6.926058 36 H 7.653074 6.268403 8.693768 7.497679 8.629622 37 H 6.516320 5.460028 7.589801 6.700457 7.673662 38 H 6.892679 5.300979 7.758080 6.379132 7.537787 39 H 8.694732 6.924771 9.575933 7.995250 9.268747 40 H 11.122361 10.211555 12.352707 11.536050 12.546729 41 H 11.112852 9.387634 12.037056 10.457421 11.742809 42 H 9.188846 8.633451 10.350406 9.859320 10.659972 43 H 2.908905 4.307665 4.241891 5.305521 5.281800 44 H 9.823964 8.497688 10.602591 9.381536 10.402864 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366982 3.319215 0.000000 34 H 9.907339 2.561734 1.772711 0.000000 35 H 8.161509 3.051414 4.244651 4.686010 0.000000 36 H 9.898739 2.502802 4.719375 4.513341 1.770776 37 H 8.971033 2.478403 4.894428 4.821806 1.768307 38 H 8.710404 4.021774 2.544115 3.481985 3.453649 39 H 10.415101 4.277506 4.487891 4.651845 3.448403 40 H 13.899911 4.516052 6.118430 4.701684 6.457459 41 H 12.880650 5.765105 6.551788 6.204421 5.487499 42 H 11.960963 4.685870 3.630720 2.540685 6.707733 43 H 6.614787 5.154999 4.595949 5.165219 5.903917 44 H 11.428399 6.842703 4.767077 5.174613 7.102711 45 H 4.570366 6.834746 5.860306 6.894700 6.662690 46 H 4.584829 5.545402 4.571837 5.994250 3.685903 47 H 2.667563 8.937713 7.673567 8.976300 8.129351 48 H 2.667334 8.014715 6.761063 8.326229 5.952545 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934684 4.792289 0.000000 39 H 3.059914 4.607871 2.382197 0.000000 40 H 4.979665 6.182972 5.966926 4.938683 0.000000 41 H 4.435890 6.201008 4.706986 2.493517 4.286020 42 H 6.207210 6.988985 4.556909 5.337661 4.232772 43 H 6.830371 5.665980 6.565111 8.234291 9.340527 44 H 7.101959 8.264598 3.738746 4.570565 6.585048 45 H 7.988442 6.768062 7.382655 9.192949 11.158963 46 H 5.410737 4.805241 4.444039 5.922300 9.458640 47 H 9.688901 8.520377 8.766461 10.624760 13.251594 48 H 7.717764 7.077284 6.503413 7.978853 11.875537 41 42 43 44 45 41 H 0.000000 42 H 6.127932 0.000000 43 H 10.392736 7.468028 0.000000 44 H 5.469947 4.156116 9.291513 0.000000 45 H 11.550853 9.159802 2.245324 10.209801 0.000000 46 H 8.376764 8.114746 4.776064 7.790083 4.281943 47 H 13.082099 11.137601 4.689751 11.500033 2.448497 48 H 10.400449 10.316886 6.323669 9.432963 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900273 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5090815629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4692644045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3343 3132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2882 1144. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000648 -0.000003270 -0.000002003 2 9 0.000000407 -0.000003381 -0.000000845 3 9 0.000000107 -0.000000041 -0.000000547 4 8 -0.000000245 0.000001394 0.000000648 5 7 -0.000000535 -0.000001694 0.000002942 6 7 0.000000264 0.000000142 -0.000001349 7 7 -0.000000900 -0.000000152 0.000003893 8 7 -0.000001027 -0.000002256 0.000005103 9 7 -0.000000423 0.000004892 0.000000401 10 6 -0.000000006 -0.000000265 -0.000000020 11 6 0.000000501 -0.000000678 -0.000001841 12 6 -0.000000144 -0.000001882 0.000001315 13 6 0.000000066 -0.000000231 -0.000000128 14 6 0.000000616 0.000001034 -0.000003100 15 6 0.000000470 -0.000001025 -0.000001768 16 6 0.000000285 -0.000001754 -0.000000511 17 6 -0.000000145 0.000001391 0.000000123 18 6 0.000000402 -0.000000635 -0.000001387 19 6 0.000000232 -0.000001754 -0.000000704 20 6 -0.000000090 0.000001482 0.000000013 21 6 -0.000000701 -0.000002875 0.000003682 22 6 0.000000522 -0.000002455 -0.000001686 23 6 0.000000121 -0.000000094 -0.000000413 24 6 0.000000173 0.000000514 -0.000000954 25 6 -0.000000987 -0.000000614 0.000005220 26 6 0.000000186 -0.000000158 -0.000001035 27 6 -0.000000035 0.000002350 -0.000000538 28 6 0.000000063 0.000000946 -0.000000636 29 6 -0.000000197 0.000003494 -0.000000242 30 6 -0.000000150 0.000002788 -0.000000287 31 6 -0.000000201 0.000003980 0.000000051 32 1 0.000000646 -0.000001829 -0.000002388 33 1 -0.000000250 -0.000001633 0.000001650 34 1 0.000000020 -0.000003185 0.000000822 35 1 0.000000427 0.000002202 -0.000002594 36 1 0.000000618 0.000001326 -0.000003200 37 1 0.000000935 0.000000723 -0.000004437 38 1 -0.000000518 0.000001422 0.000001912 39 1 -0.000000272 0.000002598 0.000000467 40 1 0.000000421 -0.000002974 -0.000001013 41 1 -0.000000228 0.000002736 0.000000244 42 1 -0.000000409 -0.000004241 0.000003097 43 1 0.000000599 -0.000003405 -0.000001674 44 1 -0.000001416 0.000000417 0.000006237 45 1 0.000000411 -0.000001573 -0.000001361 46 1 -0.000000070 0.000002892 -0.000000543 47 1 0.000000150 0.000000418 -0.000000706 48 1 -0.000000342 0.000004913 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 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= -2.73D-12 DEPred=-1.43D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00244 0.00349 0.00361 0.00617 Eigenvalues --- 0.00824 0.01005 0.01338 0.01435 0.01607 Eigenvalues --- 0.01764 0.01866 0.01954 0.02119 0.02123 Eigenvalues --- 0.02180 0.02189 0.02210 0.02229 0.02234 Eigenvalues --- 0.02238 0.02245 0.02257 0.02271 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02517 Eigenvalues --- 0.02550 0.02601 0.03285 0.03602 0.04040 Eigenvalues --- 0.04960 0.05195 0.05445 0.05523 0.05657 Eigenvalues --- 0.05682 0.05751 0.06001 0.06446 0.06608 Eigenvalues --- 0.07739 0.08265 0.08637 0.09353 0.12564 Eigenvalues --- 0.14836 0.15415 0.15554 0.15963 0.15987 Eigenvalues --- 0.15995 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16021 0.16050 0.16079 0.16543 0.17370 Eigenvalues --- 0.18051 0.19879 0.20282 0.21972 0.22173 Eigenvalues --- 0.22783 0.22858 0.23139 0.23990 0.24053 Eigenvalues --- 0.24293 0.24640 0.24751 0.24981 0.25059 Eigenvalues --- 0.25235 0.25902 0.26454 0.26943 0.27669 Eigenvalues --- 0.28610 0.29438 0.29848 0.30486 0.31889 Eigenvalues --- 0.33213 0.33768 0.34488 0.34935 0.34990 Eigenvalues --- 0.35032 0.35145 0.35264 0.35452 0.35824 Eigenvalues --- 0.35933 0.35945 0.35974 0.36020 0.36062 Eigenvalues --- 0.36149 0.36323 0.36478 0.36553 0.36804 Eigenvalues --- 0.37724 0.41563 0.42393 0.42985 0.43368 Eigenvalues --- 0.43767 0.45015 0.45603 0.46284 0.46980 Eigenvalues --- 0.47206 0.47452 0.47999 0.48209 0.48448 Eigenvalues --- 0.48648 0.49713 0.50058 0.51163 0.52563 Eigenvalues --- 0.53500 0.53827 0.56059 0.57450 0.61663 Eigenvalues --- 0.65497 0.66950 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.33541663D-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= 1.00964113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92354 A19 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 -0.00000 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D47 1.26333 -0.00000 0.00000 -0.00000 -0.00000 1.26333 D48 -3.03968 -0.00000 0.00000 -0.00000 -0.00000 -3.03968 D49 0.10174 -0.00000 0.00000 -0.00000 -0.00000 0.10174 D50 1.18417 -0.00000 0.00000 -0.00000 -0.00000 1.18416 D51 -1.95760 -0.00000 0.00000 -0.00000 -0.00000 -1.95760 D52 -0.93727 -0.00000 0.00000 -0.00000 -0.00000 -0.93728 D53 2.20415 -0.00000 0.00000 -0.00000 -0.00000 2.20414 D54 1.12656 -0.00000 0.00000 -0.00000 -0.00000 1.12655 D55 -0.97278 -0.00000 0.00000 -0.00000 -0.00000 -0.97279 D56 -3.06697 0.00000 0.00000 -0.00000 -0.00000 -3.06697 D57 -1.04194 0.00000 0.00000 -0.00000 -0.00000 -1.04194 D58 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D59 1.04772 0.00000 0.00000 -0.00000 -0.00000 1.04771 D60 -3.11314 -0.00000 0.00000 -0.00000 -0.00000 -3.11314 D61 1.07070 -0.00000 0.00000 -0.00000 -0.00000 1.07070 D62 -1.02348 -0.00000 0.00000 -0.00000 -0.00000 -1.02349 D63 1.84526 -0.00000 0.00000 -0.00001 -0.00001 1.84525 D64 -1.29012 -0.00000 0.00000 -0.00001 -0.00001 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D83 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D84 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13921 D87 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D88 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D89 -3.06755 -0.00000 0.00000 -0.00004 -0.00004 -3.06759 D90 0.07376 -0.00000 0.00000 -0.00004 -0.00004 0.07373 D91 0.07625 -0.00000 0.00000 -0.00004 -0.00004 0.07621 D92 -3.06562 -0.00000 0.00000 -0.00004 -0.00004 -3.06566 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D95 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13947 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0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.032040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746122 -1.565462 2.600267 2 9 0 -3.557369 -0.953317 1.730691 3 9 0 -6.923474 -0.956972 -1.511523 4 8 0 -0.782681 0.321568 -1.211038 5 7 0 -2.189114 1.986009 0.814474 6 7 0 1.564806 -1.041873 0.234377 7 7 0 -1.981128 2.728943 -0.293584 8 7 0 -3.804582 3.455134 0.809643 9 7 0 8.665367 0.763631 -1.745524 10 6 0 -1.503738 -0.182149 -0.113746 11 6 0 -0.863228 -1.543671 0.272793 12 6 0 -1.379960 0.813896 1.058784 13 6 0 -2.968529 -0.394372 -0.486966 14 6 0 -0.774299 -2.471385 -0.935582 15 6 0 0.493060 -1.361755 0.887422 16 6 0 -3.929556 -0.772195 0.443531 17 6 0 -3.407225 -0.214691 -1.795965 18 6 0 2.657876 -0.933079 1.062676 19 6 0 -5.260600 -0.967914 0.134763 20 6 0 -4.734069 -0.400653 -2.159107 21 6 0 -3.284865 2.422197 1.448353 22 6 0 2.398482 -1.180473 2.383462 23 6 0 -5.637346 -0.774452 -1.182097 24 6 0 3.955105 -0.572922 0.481191 25 6 0 -2.974955 3.596996 -0.248526 26 6 0 5.120970 -0.531349 1.253456 27 6 0 4.035311 -0.262236 -0.880200 28 6 0 6.332754 -0.187262 0.687129 29 6 0 5.242426 0.082482 -1.458151 30 6 0 6.399864 0.122178 -0.675547 31 6 0 7.649654 0.476228 -1.265677 32 1 0 -1.516936 -1.985109 1.025698 33 1 0 -0.337437 1.115220 1.143687 34 1 0 -1.704091 0.377403 1.998316 35 1 0 -0.100701 -2.048336 -1.676413 36 1 0 -1.755738 -2.607418 -1.386711 37 1 0 -0.394023 -3.445184 -0.632533 38 1 0 -1.025547 1.257983 -1.301437 39 1 0 -2.679316 0.072188 -2.539902 40 1 0 -5.971862 -1.256604 0.892886 41 1 0 -5.067179 -0.260390 -3.176398 42 1 0 -3.652507 1.968800 2.353589 43 1 0 3.073154 -1.159020 3.221754 44 1 0 -3.096786 4.356200 -1.002718 45 1 0 5.086761 -0.774277 2.305886 46 1 0 3.134931 -0.294556 -1.475023 47 1 0 7.228189 -0.158825 1.290682 48 1 0 5.295605 0.321659 -2.510360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432935 0.000000 3 F 8.723519 4.673610 0.000000 4 O 4.519310 4.240047 6.279673 0.000000 5 N 4.941418 3.369156 6.040328 2.975082 0.000000 6 N 2.557700 5.336991 8.666387 3.075530 4.857622 7 N 5.852707 4.487902 6.284594 2.841381 1.350186 8 N 7.008682 4.510420 5.880645 4.799404 2.183596 9 N 9.328720 12.822919 15.685254 9.473474 11.219071 10 C 3.786990 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119676 6.344650 2.384818 3.809204 12 C 3.543689 2.883680 6.361840 2.398170 1.445084 13 C 4.970019 2.361600 4.124055 2.411386 2.822666 14 C 3.954063 4.142345 6.359049 2.806517 4.993272 15 C 1.743381 4.157391 7.805368 2.977352 4.290326 16 C 5.209871 1.352076 3.580492 3.719777 3.282442 17 C 6.196913 3.606303 3.604981 2.741888 3.625089 18 C 2.533555 6.251074 9.921156 4.310609 5.663567 19 C 6.520466 2.334137 2.339984 4.850330 4.315286 20 C 7.351252 4.101291 2.349969 4.127215 4.584226 21 C 5.785947 3.398245 5.780928 4.212591 1.338929 22 C 1.710414 5.995821 10.105431 5.029548 5.790887 23 C 7.461946 3.583662 1.340134 4.976934 4.847344 24 C 3.971548 7.625170 11.066250 5.109831 6.664130 25 C 6.972302 4.996184 6.158295 4.057206 2.083937 26 C 4.692823 8.701688 12.365067 6.454013 7.743844 27 C 4.962944 8.058730 10.998918 4.864497 6.831544 28 C 6.063827 9.974487 13.459350 7.381826 8.795542 29 C 6.277199 9.416899 12.210341 6.034910 8.001001 30 C 6.748621 10.300153 13.393086 7.205238 8.914290 31 C 8.171461 11.688421 14.645496 8.433930 10.168964 32 H 2.788692 2.392692 6.060133 3.295888 4.033140 33 H 3.237557 3.871870 7.397297 2.524451 2.072525 34 H 3.184433 2.297190 6.429735 3.339470 2.055320 35 H 4.386374 4.975538 6.911475 2.509605 5.180919 36 H 4.820889 3.962337 5.426328 3.091385 5.112005 37 H 3.909513 4.669153 7.042553 3.830685 5.900342 38 H 5.131661 4.527005 6.303627 0.971611 2.522101 39 H 6.390373 4.478907 4.486603 2.329227 3.892923 40 H 6.938433 2.573651 2.603177 5.817622 4.982958 41 H 8.298647 5.180656 2.588989 4.749552 5.408939 42 H 5.647990 2.989285 5.847945 4.863727 2.123838 43 H 2.442646 6.799222 11.062428 6.058816 6.586173 44 H 7.925624 5.989544 6.567512 4.655828 3.121516 45 H 4.421966 8.665095 12.603639 6.929644 7.923499 46 H 4.891789 7.449661 10.080260 3.974542 6.228020 47 H 6.760979 10.823727 14.448493 8.406153 9.670195 48 H 7.097713 9.898850 12.326332 6.215609 8.357368 6 7 8 9 10 6 N 0.000000 7 N 5.203022 0.000000 8 N 7.027399 2.251544 0.000000 9 N 7.589323 10.923298 13.010484 0.000000 10 C 3.205663 2.955453 4.401859 10.342529 0.000000 11 C 2.479642 4.452607 5.824760 10.009564 1.553514 12 C 3.577033 2.420271 3.594024 10.429538 1.543455 13 C 4.635808 3.281379 4.147153 11.758931 1.526415 14 C 2.980557 5.376989 6.881284 10.011425 2.539311 15 C 1.295157 4.924448 6.455866 8.845127 2.526066 16 C 5.504951 4.074024 4.244993 12.875668 2.557988 17 C 5.433932 3.599428 4.518264 12.112273 2.540509 18 C 1.375761 6.063844 7.815613 6.845054 4.389408 19 C 6.826533 4.960359 4.705189 14.158612 3.846192 20 C 6.768733 4.566533 4.954242 13.456280 3.829658 21 C 6.082172 2.197309 1.320991 12.480374 3.520680 22 C 2.309284 6.452216 7.902137 7.752542 4.739201 23 C 7.344992 5.141124 5.021499 14.396206 4.310326 24 C 2.448339 6.836772 8.749050 5.378773 5.505055 25 C 6.508588 1.320317 1.352083 12.073361 4.057657 26 C 3.734362 7.966343 9.785423 4.820125 6.773325 27 C 2.820197 6.744539 8.839590 4.820644 5.592400 28 C 4.865047 8.864913 10.772542 3.501868 7.877312 29 C 4.201632 7.780726 9.917965 3.501867 6.883908 30 C 5.055765 8.785336 10.837209 2.586275 7.929386 31 C 6.448268 9.938393 12.015838 1.159537 9.249054 32 H 3.318587 4.917140 5.905612 10.904794 2.132879 33 H 3.016359 2.715063 4.196175 9.461588 2.150479 34 H 3.976369 3.295344 3.911194 11.031371 2.194093 35 H 2.727270 5.317011 7.084306 9.206296 2.809465 36 H 4.013087 5.451832 6.765816 10.958657 2.750613 37 H 3.219387 6.383857 7.831104 10.051141 3.485399 38 H 3.789193 2.023024 4.123975 9.713671 1.926982 39 H 5.191370 3.548486 4.891830 11.393462 2.707934 40 H 7.568428 5.763528 5.186956 15.009698 4.704455 41 H 7.498488 5.174015 5.593549 13.844813 4.699369 42 H 6.385574 3.221622 2.148507 13.037836 3.915550 43 H 3.348621 7.281458 8.626237 7.722906 5.746980 44 H 7.238787 2.096552 2.144189 12.320980 4.891287 45 H 4.094743 8.305711 9.959048 5.620098 7.045559 46 H 2.438406 6.058993 8.211987 5.637256 4.835594 47 H 5.828332 9.780624 11.619558 3.483526 8.844179 48 H 4.828215 7.978719 10.181086 3.483620 7.226940 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166496 3.065071 1.390018 3.839903 4.483766 17 C 3.538060 3.649301 1.392199 3.572846 4.871196 18 C 3.659906 4.399552 5.860719 4.259020 2.213798 19 C 4.437052 4.368985 2.443172 4.851079 5.816031 20 C 4.712116 4.804165 2.431712 4.633004 6.126005 21 C 4.793159 2.523303 3.431995 5.994434 5.376398 22 C 3.901998 4.473131 6.136947 4.769596 2.429327 23 C 5.049812 5.066531 2.783928 5.156508 6.496900 24 C 4.919565 5.542544 6.993277 5.289487 3.573938 25 C 5.581901 3.463916 3.998488 6.491547 6.156842 26 C 6.147936 6.641510 8.275736 6.581020 4.716047 27 C 5.192991 5.851742 7.016115 5.292991 4.108646 28 C 7.334418 7.786296 9.377380 7.639412 5.959998 29 C 6.551301 7.122213 8.281930 6.557156 5.490355 30 C 7.511784 8.000752 9.384517 7.633007 6.287706 31 C 8.883470 9.330116 10.682235 8.930866 7.696158 32 H 1.090444 2.802550 2.631676 2.152811 2.108975 33 H 2.846860 1.088511 3.443913 4.168686 2.625033 34 H 2.715696 1.085498 2.893279 4.193789 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719779 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687472 3.994587 1.088454 2.727244 38 H 3.217734 2.427647 2.677465 3.755684 3.736348 39 H 3.717584 3.897307 2.125057 3.559874 4.885357 40 H 5.154131 5.039847 3.415765 5.642132 6.465780 41 H 5.587212 5.717206 3.413990 5.323399 6.974518 42 H 4.944415 2.859159 3.757813 6.230408 5.516155 43 H 4.933501 5.329264 7.130303 5.814520 3.485268 44 H 6.436162 4.443558 4.780207 7.212099 7.011036 45 H 6.334651 6.774660 8.534169 6.909364 4.843475 46 H 4.538769 5.294628 6.183724 4.506846 3.701289 47 H 8.271936 8.666036 10.353191 8.622296 6.853584 48 H 7.011178 7.585793 8.538310 6.864748 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743394 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410195 4.182554 6.835407 4.137862 4.804419 22 C 6.631297 7.218489 1.368563 7.985197 8.492134 23 C 2.357799 2.379832 8.595050 1.383288 1.382094 24 C 7.887270 7.714771 1.466507 9.230669 9.083094 25 C 4.525487 4.136470 7.346401 5.119520 4.767179 26 C 9.089885 9.062524 2.502921 10.450792 10.429978 27 C 8.090206 7.498816 2.474293 9.377745 8.863227 28 C 10.281853 10.051553 3.768555 11.632729 11.428962 29 C 9.405962 8.661345 3.750444 10.674936 10.012752 30 C 10.428286 9.876630 4.258809 11.739306 11.244498 31 C 11.771069 11.091130 5.685527 13.066041 12.446836 32 H 2.762393 3.830060 4.305484 3.980386 4.796189 33 H 4.117751 4.453518 3.629600 5.440120 5.704094 34 H 2.948157 4.200930 4.649682 4.234556 5.202913 35 H 4.558819 3.782809 4.044275 5.574247 4.941249 36 H 3.382797 2.935990 5.318167 4.157753 3.786405 37 H 4.561007 4.568265 4.300988 5.514452 5.516846 38 H 3.949659 2.843541 4.894629 4.995294 4.152084 39 H 3.343195 1.079627 6.517266 3.859880 2.142566 40 H 2.146529 3.859128 8.637469 1.078883 3.402859 41 H 3.828840 2.159428 8.837349 3.391428 1.079591 42 H 3.352332 4.695381 7.064580 4.016646 5.210423 43 H 7.543614 8.250127 2.210231 8.889179 9.512177 44 H 5.393104 4.649587 8.084458 5.858510 5.161935 45 H 9.206647 9.449133 2.733179 10.574457 10.794649 46 H 7.335937 6.550511 2.659926 8.574950 7.899392 47 H 11.206657 11.074409 4.641036 12.568238 12.452113 48 H 9.748107 8.748560 4.615037 10.958702 10.061783 21 22 23 24 25 21 C 0.000000 22 C 6.793680 0.000000 23 C 4.761513 8.800716 0.000000 24 C 7.894511 2.531961 9.737672 0.000000 25 C 2.087006 7.656722 5.202830 8.120741 0.000000 26 C 8.911760 3.018313 11.033239 1.399057 9.211035 27 C 8.137157 3.764818 9.690913 1.398694 8.027236 28 C 9.994365 4.398012 12.129390 2.417511 10.091061 29 C 9.307885 4.943790 10.916958 2.418222 9.018888 30 C 10.178163 5.202450 12.081181 2.792499 10.007193 31 C 11.433130 6.605730 13.345994 4.219236 11.120076 32 H 4.767448 4.221548 4.828854 5.677499 5.908414 33 H 3.238571 3.780543 6.088445 4.659898 3.879944 34 H 2.642440 4.405272 5.187706 5.935595 4.126641 35 H 6.315752 4.845791 5.702768 4.825108 6.493840 36 H 5.972674 5.788603 4.297500 6.343656 6.424694 37 H 6.863907 4.692892 5.909929 5.329653 7.510058 38 H 3.744497 5.590038 5.041203 5.597935 3.221769 39 H 4.668555 7.182807 3.363090 7.318382 4.214508 40 H 4.589344 8.502369 2.156370 9.958996 5.817363 41 H 5.635711 9.353860 2.136957 9.740496 5.275345 42 H 1.077117 6.821531 4.895518 8.236625 3.143421 43 H 7.509625 1.076279 9.768040 2.938032 8.440506 44 H 3.127857 8.504054 5.728020 8.730831 1.077052 45 H 9.002051 2.719899 11.277078 2.156548 9.519679 46 H 7.559144 4.026799 8.790276 2.139380 7.347052 47 H 10.826395 5.056085 13.115472 3.397032 10.980869 48 H 9.680296 5.882109 11.067753 3.398028 9.178556 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799050 6.117858 8.060057 7.492223 8.367234 33 H 5.702407 5.011430 6.811487 6.242674 7.048898 34 H 6.925467 6.452575 8.162655 7.764550 8.537491 35 H 6.176668 4.575009 7.102062 5.756477 6.926053 36 H 7.653081 6.268388 8.693772 7.497664 8.629617 37 H 6.516329 5.459991 7.589803 6.700420 7.673645 38 H 6.892666 5.301018 7.758075 6.379172 7.537805 39 H 8.694727 6.924787 9.575931 7.995267 9.268755 40 H 11.122361 10.211568 12.352709 11.536064 12.546737 41 H 11.112848 9.387644 12.037054 10.457432 11.742814 42 H 9.188848 8.633508 10.350417 9.859380 10.660010 43 H 2.908903 4.307667 4.241890 5.305523 5.281801 44 H 9.823949 8.497752 10.602588 9.381607 10.402901 45 H 1.080645 3.393947 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367017 3.319213 0.000000 34 H 9.907368 2.561733 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686011 0.000000 36 H 9.898733 2.502801 4.719377 4.513339 1.770776 37 H 8.971014 2.478404 4.894430 4.821807 1.768307 38 H 8.710426 4.021775 2.544113 3.481984 3.453649 39 H 10.415110 4.277512 4.487888 4.651843 3.448404 40 H 13.899921 4.516052 6.118431 4.701684 6.457451 41 H 12.880656 5.765110 6.551786 6.204418 5.487496 42 H 11.961007 4.685868 3.630723 2.540687 6.707729 43 H 6.614788 5.154999 4.595940 5.165217 5.903921 44 H 11.428443 6.842704 4.767076 5.174614 7.102709 45 H 4.570366 6.834750 5.860275 6.894681 6.662709 46 H 4.584829 5.545399 4.571920 5.994309 3.685868 47 H 2.667563 8.937714 7.673558 8.976297 8.129362 48 H 2.667334 8.014712 6.761136 8.326284 5.952518 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934689 4.792290 0.000000 39 H 3.059924 4.607877 2.382196 0.000000 40 H 4.979655 6.182966 5.966929 4.938683 0.000000 41 H 4.435895 6.201012 4.706987 2.493517 4.286020 42 H 6.207201 6.988982 4.556906 5.337648 4.232765 43 H 6.830374 5.665986 6.565098 8.234286 9.340528 44 H 7.101960 8.264597 3.738745 4.570555 6.585055 45 H 7.988458 6.768090 7.382625 9.192938 11.158958 46 H 5.410710 4.805182 4.444107 5.922326 9.458658 47 H 9.688910 8.520389 8.766446 10.624754 13.251592 48 H 7.717741 7.077232 6.503473 7.978877 11.875556 41 42 43 44 45 41 H 0.000000 42 H 6.127915 0.000000 43 H 10.392734 7.468031 0.000000 44 H 5.469939 4.156116 9.291501 0.000000 45 H 11.550845 9.159778 2.245318 10.209755 0.000000 46 H 8.376781 8.114824 4.776068 7.790180 4.281943 47 H 13.082094 11.137598 4.689749 11.500010 2.448496 48 H 10.400466 10.316965 6.323672 9.433066 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900280 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5086324949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4688153314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1457 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000677 -0.000003244 -0.000002025 2 9 0.000000391 -0.000003364 -0.000000837 3 9 0.000000155 -0.000000037 -0.000000518 4 8 -0.000000189 0.000001355 0.000000624 5 7 -0.000000496 -0.000001856 0.000002932 6 7 0.000000341 0.000000130 -0.000001472 7 7 -0.000000837 -0.000000277 0.000004147 8 7 -0.000000966 -0.000002108 0.000005050 9 7 -0.000000396 0.000004903 0.000000375 10 6 0.000000042 -0.000000259 0.000000039 11 6 0.000000421 -0.000000635 -0.000001849 12 6 -0.000000233 -0.000001679 0.000001380 13 6 -0.000000010 -0.000000266 -0.000000134 14 6 0.000000615 0.000000974 -0.000003118 15 6 0.000000413 -0.000001035 -0.000001693 16 6 0.000000175 -0.000001792 -0.000000602 17 6 -0.000000102 0.000001369 0.000000165 18 6 0.000000242 -0.000000643 -0.000001287 19 6 0.000000381 -0.000001728 -0.000000646 20 6 -0.000000095 0.000001473 0.000000017 21 6 -0.000000484 -0.000002959 0.000003641 22 6 0.000000575 -0.000002492 -0.000001643 23 6 0.000000025 -0.000000101 -0.000000446 24 6 0.000000215 0.000000538 -0.000000987 25 6 -0.000001284 -0.000000498 0.000005153 26 6 0.000000300 -0.000000171 -0.000001001 27 6 -0.000000026 0.000002400 -0.000000664 28 6 0.000000115 0.000000933 -0.000000644 29 6 -0.000000244 0.000003507 -0.000000225 30 6 -0.000000118 0.000002789 -0.000000233 31 6 -0.000000300 0.000003947 0.000000117 32 1 0.000000647 -0.000001817 -0.000002400 33 1 -0.000000282 -0.000001640 0.000001677 34 1 0.000000057 -0.000003186 0.000000740 35 1 0.000000445 0.000002215 -0.000002614 36 1 0.000000637 0.000001336 -0.000003188 37 1 0.000000933 0.000000728 -0.000004439 38 1 -0.000000536 0.000001410 0.000001891 39 1 -0.000000280 0.000002596 0.000000478 40 1 0.000000410 -0.000002967 -0.000001030 41 1 -0.000000240 0.000002736 0.000000210 42 1 -0.000000407 -0.000004246 0.000003072 43 1 0.000000604 -0.000003413 -0.000001714 44 1 -0.000001399 0.000000418 0.000006213 45 1 0.000000393 -0.000001591 -0.000001349 46 1 -0.000000058 0.000002910 -0.000000522 47 1 0.000000120 0.000000398 -0.000000731 48 1 -0.000000348 0.000004936 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001834 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 0.000000033 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= -2.18D-11 DEPred=-5.03D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00252 0.00345 0.00359 0.00626 Eigenvalues --- 0.00825 0.01006 0.01335 0.01445 0.01607 Eigenvalues --- 0.01762 0.01867 0.01952 0.02120 0.02123 Eigenvalues --- 0.02180 0.02189 0.02207 0.02229 0.02233 Eigenvalues --- 0.02237 0.02245 0.02257 0.02273 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02549 0.02603 0.03278 0.03614 0.04039 Eigenvalues --- 0.04963 0.05197 0.05439 0.05514 0.05653 Eigenvalues --- 0.05682 0.05750 0.06005 0.06445 0.06606 Eigenvalues --- 0.07752 0.08262 0.08625 0.09330 0.12530 Eigenvalues --- 0.14890 0.15377 0.15551 0.15970 0.15986 Eigenvalues --- 0.15994 0.16002 0.16002 0.16003 0.16008 Eigenvalues --- 0.16022 0.16050 0.16081 0.16532 0.17380 Eigenvalues --- 0.18026 0.19827 0.20263 0.21922 0.22134 Eigenvalues --- 0.22751 0.22852 0.23106 0.23974 0.24057 Eigenvalues --- 0.24302 0.24632 0.24748 0.24982 0.25064 Eigenvalues --- 0.25236 0.25900 0.26535 0.26933 0.27652 Eigenvalues --- 0.28581 0.29449 0.29813 0.30415 0.31891 Eigenvalues --- 0.33186 0.33752 0.34457 0.34943 0.34992 Eigenvalues --- 0.35028 0.35164 0.35270 0.35460 0.35827 Eigenvalues --- 0.35934 0.35944 0.35973 0.36021 0.36062 Eigenvalues --- 0.36146 0.36324 0.36480 0.36554 0.36814 Eigenvalues --- 0.37624 0.41550 0.42391 0.42987 0.43344 Eigenvalues --- 0.43731 0.44988 0.45503 0.46307 0.46910 Eigenvalues --- 0.47167 0.47440 0.48009 0.48202 0.48451 Eigenvalues --- 0.48647 0.49619 0.50071 0.51149 0.52533 Eigenvalues --- 0.53506 0.53806 0.56062 0.57437 0.61588 Eigenvalues --- 0.65481 0.66883 1.28477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.91926674D-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= 1.01015348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005969 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 3.29451 0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 -0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92354 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 0.00000 0.00000 -0.00000 -0.00000 2.07529 A40 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 A41 2.15975 0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 -0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21581 -0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A58 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A59 2.25141 -0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10855 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10892 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A82 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A83 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 -0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D2 -3.13038 -0.00000 0.00000 -0.00000 -0.00000 -3.13038 D3 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13774 0.00000 0.00000 -0.00001 -0.00001 3.13773 D5 -2.88859 -0.00000 0.00000 -0.00000 -0.00000 -2.88859 D6 -0.81164 -0.00000 0.00000 -0.00000 -0.00000 -0.81164 D7 1.31091 0.00000 0.00000 -0.00000 -0.00000 1.31091 D8 3.02666 -0.00000 0.00000 -0.00000 -0.00000 3.02666 D9 0.01454 -0.00000 0.00000 -0.00000 -0.00000 0.01454 D10 -1.01171 -0.00000 0.00000 -0.00000 -0.00000 -1.01171 D11 1.06392 0.00000 0.00000 -0.00000 -0.00000 1.06391 D12 3.13120 0.00000 0.00000 -0.00000 -0.00000 3.13120 D13 1.97049 0.00000 0.00000 -0.00000 -0.00000 1.97049 D14 -2.23707 0.00000 0.00000 -0.00000 -0.00000 -2.23708 D15 -0.16979 0.00000 0.00000 -0.00000 -0.00000 -0.16979 D16 -0.02092 0.00000 0.00000 0.00000 0.00000 -0.02092 D17 3.12702 0.00000 0.00000 -0.00000 -0.00000 3.12702 D18 -3.01597 -0.00000 0.00000 0.00000 0.00000 -3.01597 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D21 3.13121 0.00000 0.00000 0.00000 0.00000 3.13121 D22 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D23 -3.13904 0.00000 0.00000 0.00001 0.00001 -3.13903 D24 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D25 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D26 0.01712 0.00000 0.00000 0.00000 0.00000 0.01712 D27 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13116 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D30 -0.92434 0.00000 0.00000 0.00000 0.00000 -0.92434 D31 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D32 -3.00356 0.00000 0.00000 0.00000 0.00000 -3.00356 D33 -2.98551 0.00000 0.00000 0.00000 0.00000 -2.98550 D34 -0.83102 -0.00000 0.00000 0.00000 0.00000 -0.83101 D35 1.21846 0.00000 0.00000 0.00000 0.00000 1.21847 D36 1.17052 -0.00000 0.00000 0.00000 0.00000 1.17052 D37 -2.95818 -0.00000 0.00000 0.00000 0.00000 -2.95818 D38 -0.90870 0.00000 0.00000 0.00000 0.00000 -0.90870 D39 1.28806 -0.00000 0.00000 -0.00000 -0.00000 1.28806 D40 -0.79410 0.00000 0.00000 0.00000 0.00000 -0.79410 D41 -2.89820 0.00000 0.00000 0.00000 0.00000 -2.89820 D42 -2.94946 -0.00000 0.00000 0.00000 0.00000 -2.94946 D43 1.25155 -0.00000 0.00000 0.00000 0.00000 1.25155 D44 -0.85254 0.00000 0.00000 0.00000 0.00000 -0.85254 D45 -0.83359 -0.00000 0.00000 -0.00000 -0.00000 -0.83359 D46 -2.91575 -0.00000 0.00000 0.00000 0.00000 -2.91575 D47 1.26333 -0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03968 -0.00000 0.00000 0.00000 0.00000 -3.03968 D49 0.10174 -0.00000 0.00000 0.00000 0.00000 0.10175 D50 1.18416 0.00000 0.00000 0.00000 0.00000 1.18417 D51 -1.95760 0.00000 0.00000 0.00000 0.00000 -1.95760 D52 -0.93728 -0.00000 0.00000 0.00000 0.00000 -0.93727 D53 2.20414 0.00000 0.00000 0.00001 0.00001 2.20415 D54 1.12655 0.00000 0.00000 0.00000 0.00000 1.12656 D55 -0.97279 0.00000 0.00000 0.00000 0.00000 -0.97278 D56 -3.06697 0.00000 0.00000 0.00000 0.00000 -3.06697 D57 -1.04194 -0.00000 0.00000 0.00000 0.00000 -1.04194 D58 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D59 1.04771 -0.00000 0.00000 0.00000 0.00000 1.04771 D60 -3.11314 0.00000 0.00000 0.00000 0.00000 -3.11314 D61 1.07070 0.00000 0.00000 0.00000 0.00000 1.07070 D62 -1.02349 0.00000 0.00000 0.00000 0.00000 -1.02349 D63 1.84525 0.00000 0.00000 0.00002 0.00002 1.84527 D64 -1.29014 0.00000 0.00000 0.00002 0.00002 -1.29012 D65 -2.27479 0.00000 0.00000 0.00002 0.00002 -2.27477 D66 0.87301 0.00000 0.00000 0.00002 0.00002 0.87303 D67 -0.18599 0.00000 0.00000 0.00002 0.00002 -0.18596 D68 2.96181 0.00000 0.00000 0.00002 0.00002 2.96183 D69 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D70 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D71 -3.13575 0.00000 0.00000 -0.00000 -0.00000 -3.13575 D72 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D73 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D74 0.00748 -0.00000 0.00000 -0.00000 -0.00000 0.00748 D75 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D76 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D77 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D78 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D79 0.00253 0.00000 0.00000 0.00000 0.00000 0.00254 D80 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D81 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D83 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D84 -0.00569 0.00000 0.00000 0.00000 0.00000 -0.00569 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13921 -0.00000 0.00000 0.00001 0.00001 -3.13920 D87 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D88 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.06759 0.00000 0.00000 0.00008 0.00008 -3.06750 D90 0.07373 0.00000 0.00000 0.00008 0.00008 0.07381 D91 0.07621 0.00000 0.00000 0.00009 0.00009 0.07630 D92 -3.06566 0.00000 0.00000 0.00009 0.00009 -3.06558 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D95 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D96 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13947 D102 0.00771 0.00000 0.00000 0.00001 0.00001 0.00772 D103 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D104 -3.13360 0.00000 0.00000 0.00001 0.00001 -3.13359 D105 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D106 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13433 0.00000 0.00000 -0.00001 -0.00001 3.13432 D112 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.823019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565483 2.600279 2 9 0 -3.557368 -0.953283 1.730703 3 9 0 -6.923476 -0.956975 -1.511509 4 8 0 -0.782676 0.321540 -1.211048 5 7 0 -2.189095 1.986015 0.814445 6 7 0 1.564800 -1.041877 0.234389 7 7 0 -1.981105 2.728935 -0.293623 8 7 0 -3.804554 3.455151 0.809597 9 7 0 8.665339 0.763694 -1.745519 10 6 0 -1.503735 -0.182159 -0.113748 11 6 0 -0.863233 -1.543680 0.272808 12 6 0 -1.379947 0.813900 1.058769 13 6 0 -2.968527 -0.394379 -0.486964 14 6 0 -0.774308 -2.471410 -0.935556 15 6 0 0.493056 -1.361764 0.887436 16 6 0 -3.929556 -0.772180 0.443540 17 6 0 -3.407223 -0.214719 -1.795966 18 6 0 2.657873 -0.933091 1.062686 19 6 0 -5.260601 -0.967897 0.134776 20 6 0 -4.734067 -0.400679 -2.159104 21 6 0 -3.284842 2.422219 1.448320 22 6 0 2.398484 -1.180494 2.383470 23 6 0 -5.637346 -0.774456 -1.182087 24 6 0 3.955098 -0.572922 0.481199 25 6 0 -2.974927 3.596994 -0.248574 26 6 0 5.120982 -0.531447 1.253438 27 6 0 4.035278 -0.262126 -0.880169 28 6 0 6.332762 -0.187344 0.687111 29 6 0 5.242387 0.082609 -1.458120 30 6 0 6.399845 0.122210 -0.675541 31 6 0 7.649630 0.476277 -1.265672 32 1 0 -1.516944 -1.985105 1.025718 33 1 0 -0.337423 1.115219 1.143665 34 1 0 -1.704079 0.377423 1.998307 35 1 0 -0.100706 -2.048373 -1.676391 36 1 0 -1.755747 -2.607442 -1.386684 37 1 0 -0.394038 -3.445207 -0.632494 38 1 0 -1.025537 1.257954 -1.301460 39 1 0 -2.679312 0.072144 -2.539908 40 1 0 -5.971864 -1.256570 0.892905 41 1 0 -5.067178 -0.260433 -3.176397 42 1 0 -3.652486 1.968835 2.353561 43 1 0 3.073159 -1.159041 3.221761 44 1 0 -3.096755 4.356189 -1.002776 45 1 0 5.086792 -0.774470 2.305847 46 1 0 3.134882 -0.294373 -1.474971 47 1 0 7.228213 -0.158984 1.290643 48 1 0 5.295548 0.321874 -2.510310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723522 4.673610 0.000000 4 O 4.519324 4.240046 6.279673 0.000000 5 N 4.941442 3.369151 6.040333 2.975082 0.000000 6 N 2.557700 5.336985 8.666383 3.075522 4.857605 7 N 5.852731 4.487898 6.284600 2.841382 1.350186 8 N 7.008707 4.510414 5.880652 4.799404 2.183596 9 N 9.328719 12.822898 15.685235 9.473444 11.219012 10 C 3.787003 2.866015 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344648 2.384819 3.809203 12 C 3.543712 2.883677 6.361842 2.398171 1.445084 13 C 4.970028 2.361600 4.124055 2.411386 2.822668 14 C 3.954054 4.142351 6.359049 2.806516 4.993272 15 C 1.743381 4.157391 7.805366 2.977354 4.290325 16 C 5.209878 1.352077 3.580492 3.719777 3.282441 17 C 6.196920 3.606302 3.604982 2.741888 3.625095 18 C 2.533554 6.251070 9.921153 4.310608 5.663559 19 C 6.520472 2.334138 2.339984 4.850330 4.315287 20 C 7.351257 4.101291 2.349969 4.127215 4.584233 21 C 5.785970 3.398238 5.780933 4.212591 1.338929 22 C 1.710414 5.995824 10.105432 5.029557 5.790898 23 C 7.461950 3.583662 1.340135 4.976934 4.847348 24 C 3.971548 7.625161 11.066243 5.109820 6.664107 25 C 6.972327 4.996178 6.158301 4.057206 2.083937 26 C 4.692824 8.701695 12.365070 6.454027 7.743872 27 C 4.962942 8.058699 10.998895 4.864445 6.831447 28 C 6.063828 9.974489 13.459350 7.381831 8.795553 29 C 6.277197 9.416866 12.210316 6.034859 8.000902 30 C 6.748620 10.300136 13.393071 7.205214 8.914242 31 C 8.171460 11.688401 14.645479 8.433903 10.168909 32 H 2.788691 2.392695 6.060128 3.295888 4.033140 33 H 3.237585 3.871868 7.397298 2.524450 2.072525 34 H 3.184453 2.297188 6.429738 3.339471 2.055320 35 H 4.386366 4.975542 6.911477 2.509604 5.180919 36 H 4.820882 3.962345 5.426328 3.091383 5.112006 37 H 3.909495 4.669158 7.042550 3.830685 5.900342 38 H 5.131681 4.527003 6.303627 0.971611 2.522101 39 H 6.390380 4.478906 4.486603 2.329227 3.892930 40 H 6.938437 2.573651 2.603177 5.817622 4.982957 41 H 8.298651 5.180656 2.588989 4.749552 5.408947 42 H 5.648011 2.989276 5.847949 4.863726 2.123838 43 H 2.442647 6.799226 11.062430 6.058826 6.586187 44 H 7.925649 5.989539 6.567520 4.655828 3.121517 45 H 4.421968 8.665118 12.603652 6.929679 7.923578 46 H 4.891784 7.449612 10.080225 3.974452 6.227867 47 H 6.760981 10.823739 14.448499 8.406170 9.670236 48 H 7.097710 9.898805 12.326297 6.215536 8.357226 6 7 8 9 10 6 N 0.000000 7 N 5.203005 0.000000 8 N 7.027381 2.251544 0.000000 9 N 7.589320 10.923230 13.010411 0.000000 10 C 3.205654 2.955453 4.401859 10.342503 0.000000 11 C 2.479642 4.452608 5.824760 10.009560 1.553514 12 C 3.577017 2.420270 3.594024 10.429494 1.543455 13 C 4.635801 3.281382 4.147155 11.758909 1.526415 14 C 2.980563 5.376990 6.881284 10.011437 2.539311 15 C 1.295157 4.924448 6.455864 8.845125 2.526066 16 C 5.504946 4.074024 4.244991 12.875647 2.557988 17 C 5.433925 3.599437 4.518272 12.112250 2.540509 18 C 1.375761 6.063837 7.815605 6.845053 4.389404 19 C 6.826528 4.960361 4.705190 14.158592 3.846192 20 C 6.768727 4.566542 4.954252 13.456259 3.829658 21 C 6.082155 2.197309 1.320991 12.480310 3.520679 22 C 2.309284 6.452229 7.902149 7.752541 4.739207 23 C 7.344986 5.141130 5.021505 14.396186 4.310326 24 C 2.448338 6.836747 8.749024 5.378772 5.505044 25 C 6.508571 1.320317 1.352083 12.073285 4.057657 26 C 3.734358 7.966375 9.785456 4.820125 6.773335 27 C 2.820197 6.744431 8.839481 4.820644 5.592357 28 C 4.865044 8.864926 10.772555 3.501868 7.877314 29 C 4.201632 7.780613 9.917849 3.501867 6.883865 30 C 5.055763 8.785283 10.837153 2.586275 7.929365 31 C 6.448266 9.938330 12.015772 1.159537 9.249030 32 H 3.318588 4.917141 5.905612 10.904795 2.132878 33 H 3.016338 2.715063 4.196175 9.461537 2.150479 34 H 3.976353 3.295344 3.911194 11.031331 2.194093 35 H 2.727274 5.317012 7.084307 9.206305 2.809465 36 H 4.013091 5.451833 6.765818 10.958666 2.750613 37 H 3.219399 6.383858 7.831104 10.051169 3.485399 38 H 3.789183 2.023025 4.123975 9.713628 1.926982 39 H 5.191364 3.548497 4.891840 11.393437 2.707934 40 H 7.568424 5.763528 5.186954 15.009679 4.704454 41 H 7.498483 5.174026 5.593562 13.844792 4.699369 42 H 6.385558 3.221622 2.148508 13.037777 3.915549 43 H 3.348621 7.281473 8.626252 7.722905 5.746988 44 H 7.238770 2.096552 2.144189 12.320898 4.891287 45 H 4.094738 8.305797 9.959141 5.620099 7.045589 46 H 2.438408 6.058820 8.211818 5.637256 4.835523 47 H 5.828329 9.780670 11.619609 3.483525 8.844193 48 H 4.828216 7.978553 10.180916 3.483619 7.226880 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516030 2.524443 0.000000 14 C 1.526019 3.890680 3.054487 0.000000 15 C 1.500127 2.875937 3.848034 2.482101 0.000000 16 C 3.166496 3.065071 1.390017 3.839906 4.483766 17 C 3.538057 3.649304 1.392199 3.572842 4.871195 18 C 3.659906 4.399544 5.860716 4.259021 2.213798 19 C 4.437051 4.368986 2.443172 4.851081 5.816030 20 C 4.712113 4.804168 2.431712 4.633000 6.126003 21 C 4.793158 2.523303 3.431996 5.994434 5.376395 22 C 3.901999 4.473141 6.136952 4.769592 2.429328 23 C 5.049810 5.066533 2.783928 5.156508 6.496899 24 C 4.919564 5.542524 6.993268 5.289492 3.573938 25 C 5.581901 3.463916 3.998490 6.491548 6.156842 26 C 6.147933 6.641532 8.275744 6.581002 4.716045 27 C 5.192990 5.851665 7.016080 5.293025 4.108645 28 C 7.334414 7.786303 9.377382 7.639401 5.959996 29 C 6.551299 7.122137 8.281894 6.557187 5.490354 30 C 7.511781 8.000715 9.384499 7.633016 6.287704 31 C 8.883467 9.330074 10.682213 8.930877 7.696156 32 H 1.090444 2.802551 2.631674 2.152811 2.108976 33 H 2.846859 1.088511 3.443913 4.168684 2.625032 34 H 2.715696 1.085498 2.893281 4.193789 3.014334 35 H 2.153030 4.160549 3.517788 1.086985 2.719778 36 H 2.163812 4.222209 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217735 2.427648 2.677465 3.755684 3.736351 39 H 3.717580 3.897311 2.125057 3.559867 4.885356 40 H 5.154131 5.039847 3.415765 5.642136 6.465779 41 H 5.587208 5.717210 3.413990 5.323394 6.974516 42 H 4.944413 2.859159 3.757813 6.230407 5.516152 43 H 4.933502 5.329276 7.130309 5.814515 3.485269 44 H 6.436163 4.443558 4.780209 7.212100 7.011037 45 H 6.334645 6.774721 8.534192 6.909326 4.843471 46 H 4.538769 5.294506 6.183669 4.506908 3.701288 47 H 8.271932 8.666065 10.353202 8.622274 6.853582 48 H 7.011178 7.585687 8.538259 6.864797 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618418 6.743392 0.000000 19 C 1.380334 2.780297 7.972732 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410194 4.182560 6.835398 4.137862 4.804426 22 C 6.631300 7.218493 1.368562 7.985199 8.492136 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887261 7.714763 1.466506 9.230662 9.083087 25 C 4.525486 4.136479 7.346394 5.119521 4.767189 26 C 9.089892 9.062531 2.502921 10.450797 10.429983 27 C 8.090176 7.498784 2.474292 9.377718 8.863199 28 C 10.281855 10.051554 3.768555 11.632730 11.428962 29 C 9.405930 8.661311 3.750443 10.674907 10.012722 30 C 10.428270 9.876612 4.258808 11.739291 11.244482 31 C 11.771049 11.091109 5.685526 13.066023 12.446816 32 H 2.762393 3.830055 4.305485 3.980384 4.796183 33 H 4.117750 4.453520 3.629590 5.440120 5.704096 34 H 2.948158 4.200933 4.649672 4.234558 5.202916 35 H 4.558823 3.782808 4.044274 5.574250 4.941249 36 H 3.382802 2.935985 5.318167 4.157758 3.786400 37 H 4.561010 4.568260 4.300991 5.514454 5.516841 38 H 3.949658 2.843542 4.894627 4.995293 4.152086 39 H 3.343195 1.079627 6.517263 3.859880 2.142566 40 H 2.146529 3.859128 8.637466 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352329 4.695385 7.064570 4.016645 5.210428 43 H 7.543619 8.250132 2.210231 8.889182 9.512181 44 H 5.393103 4.649596 8.084451 5.858511 5.161946 45 H 9.206668 9.449153 2.733178 10.574475 10.794665 46 H 7.335889 6.550460 2.659925 8.574909 7.899348 47 H 11.206667 11.074419 4.641036 12.568247 12.452121 48 H 9.748062 8.748511 4.615036 10.958661 10.061740 21 22 23 24 25 21 C 0.000000 22 C 6.793691 0.000000 23 C 4.761517 8.800718 0.000000 24 C 7.894487 2.531961 9.737665 0.000000 25 C 2.087006 7.656736 5.202836 8.120715 0.000000 26 C 8.911790 3.018316 11.033244 1.399057 9.211070 27 C 8.137058 3.764815 9.690887 1.398694 8.027122 28 C 9.994376 4.398014 12.129390 2.417510 10.091075 29 C 9.307782 4.943787 10.916930 2.418221 9.018767 30 C 10.178113 5.202449 12.081166 2.792498 10.007136 31 C 11.433071 6.605730 13.345976 4.219235 11.120008 32 H 4.767447 4.221548 4.828849 5.677500 5.908414 33 H 3.238571 3.780556 6.088446 4.659873 3.879944 34 H 2.642440 4.405279 5.187709 5.935575 4.126641 35 H 6.315752 4.845786 5.702770 4.825111 6.493841 36 H 5.972676 5.788599 4.297500 6.343659 6.424696 37 H 6.863907 4.692883 5.909927 5.329664 7.510058 38 H 3.744497 5.590051 5.041203 5.597920 3.221769 39 H 4.668563 7.182811 3.363090 7.318374 4.214519 40 H 4.589342 8.502370 2.156370 9.958989 5.817362 41 H 5.635720 9.353863 2.136957 9.740489 5.275358 42 H 1.077117 6.821540 4.895521 8.236601 3.143421 43 H 7.509639 1.076279 9.768044 2.938032 8.440523 44 H 3.127857 8.504069 5.728026 8.730805 1.077052 45 H 9.002135 2.719905 11.277093 2.156547 9.519773 46 H 7.558992 4.026793 8.790236 2.139380 7.346873 47 H 10.826439 5.056089 13.115479 3.397031 10.980920 48 H 9.680148 5.882106 11.067714 3.398027 9.178377 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799047 6.117862 8.060055 7.492226 8.367234 33 H 5.702433 5.011337 6.811496 6.242584 7.048855 34 H 6.925484 6.452508 8.162659 7.764483 8.537457 35 H 6.176649 4.575042 7.102048 5.756507 6.926059 36 H 7.653065 6.268416 8.693761 7.497690 8.629624 37 H 6.516302 5.460054 7.589788 6.700481 7.673668 38 H 6.892689 5.300942 7.758084 6.379095 7.537771 39 H 8.694734 6.924753 9.575932 7.995230 9.268736 40 H 11.122366 10.211543 12.352709 11.536037 12.546723 41 H 11.112853 9.387618 12.037054 10.457404 11.742798 42 H 9.188875 8.633418 10.350427 9.859286 10.659964 43 H 2.908909 4.307662 4.241894 5.305519 5.281800 44 H 9.823986 8.497633 10.602604 9.381477 10.402840 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366969 3.319215 0.000000 34 H 9.907331 2.561735 1.772711 0.000000 35 H 8.161511 3.051414 4.244651 4.686010 0.000000 36 H 9.898742 2.502801 4.719376 4.513341 1.770776 37 H 8.971040 2.478404 4.894428 4.821807 1.768307 38 H 8.710386 4.021775 2.544113 3.481985 3.453649 39 H 10.415088 4.277506 4.487891 4.651846 3.448400 40 H 13.899904 4.516051 6.118430 4.701685 6.457455 41 H 12.880637 5.765104 6.551788 6.204422 5.487494 42 H 11.960953 4.685866 3.630723 2.540686 6.707728 43 H 6.614787 5.155000 4.595955 5.165226 5.903915 44 H 11.428369 6.842704 4.767076 5.174614 7.102710 45 H 4.570367 6.834742 5.860350 6.894735 6.662671 46 H 4.584829 5.545404 4.571773 5.994207 3.685935 47 H 2.667563 8.937711 7.673593 8.976322 8.129338 48 H 2.667334 8.014717 6.761012 8.326192 5.952567 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934687 4.792289 0.000000 39 H 3.059915 4.607870 2.382199 0.000000 40 H 4.979661 6.182970 5.966928 4.938683 0.000000 41 H 4.435888 6.201005 4.706989 2.493517 4.286020 42 H 6.207202 6.988981 4.556906 5.337654 4.232762 43 H 6.830370 5.665977 6.565112 8.234292 9.340531 44 H 7.101961 8.264598 3.738745 4.570567 6.585054 45 H 7.988424 6.768027 7.382681 9.192958 11.158974 46 H 5.410761 4.805290 4.443975 5.922270 9.458620 47 H 9.688888 8.520354 8.766476 10.624763 13.251600 48 H 7.717784 7.077322 6.503359 7.978824 11.875518 41 42 43 44 45 41 H 0.000000 42 H 6.127922 0.000000 43 H 10.392738 7.468043 0.000000 44 H 5.469954 4.156116 9.291518 0.000000 45 H 11.550859 9.159857 2.245332 10.209853 0.000000 46 H 8.376741 8.114686 4.776060 7.789993 4.281943 47 H 13.082101 11.137639 4.689755 11.500066 2.448498 48 H 10.400425 10.316832 6.323666 9.432873 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900268 0.0620535 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5094056342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4695884711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3316 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2238 2118. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000613 -0.000003281 -0.000002050 2 9 0.000000368 -0.000003358 -0.000000856 3 9 0.000000159 -0.000000033 -0.000000511 4 8 -0.000000236 0.000001317 0.000000652 5 7 -0.000000577 -0.000001637 0.000002933 6 7 0.000000285 0.000000230 -0.000001372 7 7 -0.000000826 -0.000000272 0.000003831 8 7 -0.000001071 -0.000002299 0.000005200 9 7 -0.000000396 0.000004905 0.000000373 10 6 0.000000068 -0.000000301 -0.000000006 11 6 0.000000414 -0.000000536 -0.000001798 12 6 -0.000000136 -0.000001804 0.000001366 13 6 0.000000013 -0.000000217 -0.000000212 14 6 0.000000657 0.000000971 -0.000003182 15 6 0.000000515 -0.000001052 -0.000001728 16 6 0.000000209 -0.000001795 -0.000000446 17 6 -0.000000104 0.000001407 0.000000188 18 6 0.000000276 -0.000000726 -0.000001410 19 6 0.000000356 -0.000001746 -0.000000634 20 6 -0.000000117 0.000001472 0.000000019 21 6 -0.000000644 -0.000002925 0.000003650 22 6 0.000000516 -0.000002452 -0.000001589 23 6 0.000000029 -0.000000090 -0.000000525 24 6 0.000000259 0.000000530 -0.000000936 25 6 -0.000001027 -0.000000583 0.000005304 26 6 0.000000246 -0.000000147 -0.000001021 27 6 -0.000000017 0.000002363 -0.000000700 28 6 0.000000042 0.000000957 -0.000000611 29 6 -0.000000150 0.000003471 -0.000000171 30 6 -0.000000094 0.000002848 -0.000000408 31 6 -0.000000378 0.000003898 0.000000161 32 1 0.000000689 -0.000001823 -0.000002396 33 1 -0.000000248 -0.000001640 0.000001688 34 1 0.000000017 -0.000003216 0.000000735 35 1 0.000000423 0.000002194 -0.000002590 36 1 0.000000642 0.000001335 -0.000003180 37 1 0.000000930 0.000000733 -0.000004437 38 1 -0.000000549 0.000001429 0.000001938 39 1 -0.000000263 0.000002605 0.000000469 40 1 0.000000405 -0.000002979 -0.000001021 41 1 -0.000000240 0.000002741 0.000000227 42 1 -0.000000405 -0.000004186 0.000003044 43 1 0.000000601 -0.000003378 -0.000001683 44 1 -0.000001402 0.000000421 0.000006213 45 1 0.000000418 -0.000001558 -0.000001371 46 1 -0.000000069 0.000002877 -0.000000526 47 1 0.000000146 0.000000428 -0.000000704 48 1 -0.000000348 0.000004900 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001834 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 0.000000044 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= 1.77D-11 DEPred=-1.82D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00106 0.00232 0.00337 0.00370 0.00617 Eigenvalues --- 0.00827 0.01005 0.01331 0.01440 0.01607 Eigenvalues --- 0.01760 0.01866 0.01952 0.02120 0.02123 Eigenvalues --- 0.02180 0.02189 0.02206 0.02229 0.02235 Eigenvalues --- 0.02237 0.02246 0.02257 0.02273 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02515 Eigenvalues --- 0.02548 0.02604 0.03285 0.03610 0.04051 Eigenvalues --- 0.04962 0.05209 0.05448 0.05533 0.05662 Eigenvalues --- 0.05686 0.05751 0.06001 0.06446 0.06611 Eigenvalues --- 0.07748 0.08273 0.08637 0.09372 0.12539 Eigenvalues --- 0.14896 0.15413 0.15547 0.15957 0.15987 Eigenvalues --- 0.15995 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16022 0.16050 0.16082 0.16520 0.17386 Eigenvalues --- 0.18078 0.19932 0.20327 0.21961 0.22165 Eigenvalues --- 0.22836 0.22866 0.23115 0.24026 0.24049 Eigenvalues --- 0.24287 0.24654 0.24751 0.24980 0.25061 Eigenvalues --- 0.25234 0.25904 0.26496 0.26957 0.27713 Eigenvalues --- 0.28631 0.29434 0.29845 0.30525 0.31961 Eigenvalues --- 0.33235 0.33775 0.34489 0.34926 0.34991 Eigenvalues --- 0.35035 0.35151 0.35275 0.35450 0.35823 Eigenvalues --- 0.35933 0.35944 0.35976 0.36022 0.36062 Eigenvalues --- 0.36147 0.36336 0.36480 0.36555 0.36819 Eigenvalues --- 0.37728 0.41565 0.42400 0.42988 0.43388 Eigenvalues --- 0.43787 0.45020 0.45613 0.46289 0.46892 Eigenvalues --- 0.47184 0.47435 0.47974 0.48205 0.48423 Eigenvalues --- 0.48678 0.49690 0.50053 0.51166 0.52591 Eigenvalues --- 0.53505 0.53813 0.56070 0.57441 0.61699 Eigenvalues --- 0.65481 0.66864 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.59642627D-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: 0.43604 0.56396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003517 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 3.29451 -0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 -0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 -0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 -0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 -0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 -0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 -0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 -0.00000 0.00000 2.04133 R49 2.64137 -0.00000 -0.00000 0.00000 -0.00000 2.64137 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69614 -0.00000 -0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 -0.00000 0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 -0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 -0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 -0.00000 0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 0.00000 -0.00000 1.79036 A8 1.79163 -0.00000 -0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 -0.00000 -0.00000 -0.00000 1.87199 A10 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 0.00000 1.92143 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 -0.00000 0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 -0.00000 0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 0.00000 1.92353 A19 1.91300 -0.00000 -0.00000 0.00000 0.00000 1.91300 A20 1.88410 0.00000 -0.00000 0.00000 -0.00000 1.88410 A21 1.92847 0.00000 -0.00000 0.00000 -0.00000 1.92847 A22 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A23 1.88104 -0.00000 -0.00000 0.00000 -0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 -0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 0.00000 -0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 -0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 -0.00000 -0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 -0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 0.00000 -0.00000 0.00000 0.00000 1.90166 A34 1.89806 -0.00000 -0.00000 0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 0.00000 -0.00000 0.00000 -0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 0.00000 2.17915 A39 2.07529 0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 -0.00000 -0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 -0.00000 -0.00000 -0.00000 2.15975 A42 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A43 2.05978 -0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 0.00000 -0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 -0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07545 -0.00000 0.00000 -0.00000 0.00000 2.07545 A47 2.20772 0.00000 -0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A49 2.11352 0.00000 -0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 -0.00000 -0.00000 -0.00000 2.12565 A51 2.06689 -0.00000 -0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A53 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A54 1.92603 0.00000 -0.00000 0.00000 0.00000 1.92603 A55 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 -0.00000 -0.00000 -0.00000 -0.00000 2.21582 A57 1.92423 -0.00000 0.00000 -0.00000 0.00000 1.92423 A58 2.10754 0.00000 -0.00000 0.00000 -0.00000 2.10754 A59 2.25141 0.00000 0.00000 -0.00000 0.00000 2.25141 A60 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 0.00000 -0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 -0.00000 0.00000 -0.00000 0.00000 2.08428 A65 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A66 2.00379 0.00000 0.00000 -0.00000 0.00000 2.00379 A67 2.12314 -0.00000 -0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 -0.00000 -0.00000 0.00000 0.00000 2.15624 A69 2.10854 -0.00000 0.00000 -0.00000 0.00000 2.10854 A70 2.09962 0.00000 0.00000 -0.00000 0.00000 2.09962 A71 2.07501 -0.00000 -0.00000 0.00000 -0.00000 2.07501 A72 2.10892 -0.00000 0.00000 -0.00000 0.00000 2.10892 A73 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D114 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 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 0.000035 0.000004 NO Predicted change in Energy=-2.224984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565466 2.600273 2 9 0 -3.557370 -0.953304 1.730695 3 9 0 -6.923473 -0.956977 -1.511521 4 8 0 -0.782679 0.321558 -1.211040 5 7 0 -2.189109 1.986012 0.814463 6 7 0 1.564804 -1.041873 0.234382 7 7 0 -1.981123 2.728939 -0.293599 8 7 0 -3.804574 3.455142 0.809627 9 7 0 8.665357 0.763651 -1.745525 10 6 0 -1.503737 -0.182152 -0.113746 11 6 0 -0.863229 -1.543673 0.272800 12 6 0 -1.379957 0.813899 1.058779 13 6 0 -2.968528 -0.394374 -0.486965 14 6 0 -0.774301 -2.471394 -0.935570 15 6 0 0.493059 -1.361756 0.887429 16 6 0 -3.929557 -0.772189 0.443533 17 6 0 -3.407223 -0.214703 -1.795966 18 6 0 2.657875 -0.933082 1.062680 19 6 0 -5.260600 -0.967909 0.134766 20 6 0 -4.734066 -0.400665 -2.159108 21 6 0 -3.284857 2.422206 1.448342 22 6 0 2.398484 -1.180478 2.383466 23 6 0 -5.637345 -0.774456 -1.182096 24 6 0 3.955103 -0.572921 0.481194 25 6 0 -2.974948 3.596995 -0.248544 26 6 0 5.120976 -0.531392 1.253448 27 6 0 4.035298 -0.262190 -0.880187 28 6 0 6.332759 -0.187300 0.687120 29 6 0 5.242411 0.082534 -1.458139 30 6 0 6.399857 0.122188 -0.675546 31 6 0 7.649646 0.476243 -1.265677 32 1 0 -1.516939 -1.985106 1.025707 33 1 0 -0.337434 1.115221 1.143681 34 1 0 -1.704089 0.377411 1.998312 35 1 0 -0.100701 -2.048349 -1.676403 36 1 0 -1.755740 -2.607426 -1.386699 37 1 0 -0.394028 -3.445192 -0.632516 38 1 0 -1.025544 1.257973 -1.301446 39 1 0 -2.679313 0.072170 -2.539905 40 1 0 -5.971863 -1.256593 0.892891 41 1 0 -5.067176 -0.260409 -3.176400 42 1 0 -3.652499 1.968815 2.353581 43 1 0 3.073157 -1.159024 3.221757 44 1 0 -3.096779 4.356195 -1.002741 45 1 0 5.086775 -0.774360 2.305869 46 1 0 3.134911 -0.294477 -1.475001 47 1 0 7.228201 -0.158897 1.290663 48 1 0 5.295582 0.321748 -2.510340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432941 0.000000 3 F 8.723521 4.673610 0.000000 4 O 4.519315 4.240047 6.279673 0.000000 5 N 4.941427 3.369153 6.040330 2.975083 0.000000 6 N 2.557700 5.336990 8.666385 3.075527 4.857617 7 N 5.852716 4.487899 6.284595 2.841382 1.350186 8 N 7.008691 4.510418 5.880650 4.799405 2.183596 9 N 9.328720 12.822913 15.685246 9.473463 11.219053 10 C 3.786995 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543698 2.883679 6.361841 2.398171 1.445084 13 C 4.970023 2.361600 4.124055 2.411386 2.822667 14 C 3.954059 4.142348 6.359048 2.806517 4.993272 15 C 1.743381 4.157392 7.805367 2.977352 4.290326 16 C 5.209875 1.352076 3.580492 3.719777 3.282441 17 C 6.196916 3.606302 3.604982 2.741888 3.625092 18 C 2.533555 6.251074 9.921155 4.310608 5.663566 19 C 6.520470 2.334137 2.339984 4.850330 4.315286 20 C 7.351255 4.101291 2.349969 4.127215 4.584229 21 C 5.785955 3.398243 5.780933 4.212592 1.338929 22 C 1.710414 5.995825 10.105432 5.029551 5.790893 23 C 7.461949 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625169 11.066248 5.109827 6.664124 25 C 6.972312 4.996181 6.158297 4.057207 2.083937 26 C 4.692823 8.701694 12.365069 6.454019 7.743860 27 C 4.962943 8.058719 10.998908 4.864476 6.831508 28 C 6.063827 9.974491 13.459351 7.381829 8.795552 29 C 6.277198 9.416887 12.210330 6.034889 8.000965 30 C 6.748620 10.300148 13.393080 7.205229 8.914276 31 C 8.171461 11.688415 14.645489 8.433920 10.168947 32 H 2.788692 2.392694 6.060131 3.295888 4.033139 33 H 3.237567 3.871869 7.397298 2.524451 2.072525 34 H 3.184441 2.297189 6.429736 3.339470 2.055320 35 H 4.386371 4.975540 6.911476 2.509605 5.180920 36 H 4.820887 3.962340 5.426328 3.091384 5.112005 37 H 3.909506 4.669155 7.042551 3.830685 5.900342 38 H 5.131669 4.527004 6.303625 0.971611 2.522101 39 H 6.390375 4.478907 4.486603 2.329227 3.892926 40 H 6.938436 2.573651 2.603177 5.817622 4.982958 41 H 8.298649 5.180656 2.588989 4.749552 5.408943 42 H 5.647997 2.989283 5.847952 4.863728 2.123838 43 H 2.442647 6.799226 11.062430 6.058819 6.586180 44 H 7.925634 5.989540 6.567514 4.655829 3.121516 45 H 4.421966 8.665108 12.603646 6.929659 7.923537 46 H 4.891787 7.449642 10.080245 3.974504 6.227958 47 H 6.760980 10.823736 14.448496 8.406161 9.670218 48 H 7.097712 9.898833 12.326317 6.215580 8.357313 6 7 8 9 10 6 N 0.000000 7 N 5.203017 0.000000 8 N 7.027394 2.251544 0.000000 9 N 7.589322 10.923277 13.010461 0.000000 10 C 3.205660 2.955452 4.401860 10.342520 0.000000 11 C 2.479642 4.452607 5.824761 10.009562 1.553514 12 C 3.577029 2.420270 3.594024 10.429524 1.543455 13 C 4.635806 3.281379 4.147156 11.758923 1.526415 14 C 2.980559 5.376989 6.881285 10.011427 2.539311 15 C 1.295157 4.924448 6.455866 8.845126 2.526066 16 C 5.504950 4.074023 4.244994 12.875661 2.557989 17 C 5.433929 3.599430 4.518270 12.112263 2.540509 18 C 1.375761 6.063844 7.815612 6.845053 4.389407 19 C 6.826532 4.960358 4.705191 14.158604 3.846192 20 C 6.768730 4.566535 4.954249 13.456271 3.829658 21 C 6.082167 2.197309 1.320991 12.480353 3.520680 22 C 2.309284 6.452223 7.902143 7.752542 4.739204 23 C 7.344990 5.141125 5.021504 14.396198 4.310326 24 C 2.448339 6.836766 8.749043 5.378772 5.505052 25 C 6.508583 1.320317 1.352083 12.073338 4.057657 26 C 3.734360 7.966362 9.785441 4.820125 6.773331 27 C 2.820197 6.744498 8.839548 4.820644 5.592383 28 C 4.865045 8.864925 10.772553 3.501868 7.877315 29 C 4.201632 7.780684 9.917922 3.501867 6.883891 30 C 5.055764 8.785321 10.837192 2.586275 7.929379 31 C 6.448267 9.938374 12.015817 1.159537 9.249045 32 H 3.318587 4.917139 5.905613 10.904794 2.132879 33 H 3.016353 2.715064 4.196174 9.461573 2.150479 34 H 3.976365 3.295344 3.911193 11.031360 2.194093 35 H 2.727270 5.317012 7.084308 9.206297 2.809466 36 H 4.013088 5.451831 6.765818 10.958658 2.750613 37 H 3.219391 6.383857 7.831105 10.051149 3.485399 38 H 3.789190 2.023024 4.123977 9.713657 1.926982 39 H 5.191367 3.548490 4.891837 11.393451 2.707934 40 H 7.568427 5.763526 5.186957 15.009692 4.704455 41 H 7.498485 5.174018 5.593558 13.844803 4.699369 42 H 6.385569 3.221622 2.148508 13.037817 3.915551 43 H 3.348621 7.281465 8.626244 7.722906 5.746984 44 H 7.238782 2.096552 2.144189 12.320955 4.891287 45 H 4.094741 8.305752 9.959092 5.620099 7.045573 46 H 2.438407 6.058924 8.211919 5.637256 4.835565 47 H 5.828331 9.780651 11.619586 3.483525 8.844187 48 H 4.828216 7.978655 10.181020 3.483619 7.226916 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399551 5.860719 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431713 4.633002 6.126004 21 C 4.793160 2.523303 3.431997 5.994435 5.376397 22 C 3.901999 4.473136 6.136950 4.769594 2.429327 23 C 5.049812 5.066532 2.783928 5.156508 6.496900 24 C 4.919565 5.542539 6.993274 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156843 26 C 6.147935 6.641523 8.275741 6.581011 4.716046 27 C 5.192990 5.851713 7.016101 5.293004 4.108645 28 C 7.334416 7.786303 9.377382 7.639405 5.959997 29 C 6.551300 7.122185 8.281916 6.557167 5.490355 30 C 7.511783 8.000741 9.384511 7.633009 6.287705 31 C 8.883468 9.330103 10.682227 8.930868 7.696157 32 H 1.090444 2.802550 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168686 2.625033 34 H 2.715696 1.085498 2.893280 4.193789 3.014336 35 H 2.153030 4.160550 3.517787 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717582 3.897309 2.125057 3.559870 4.885356 40 H 5.154131 5.039847 3.415765 5.642133 6.465780 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944416 2.859159 3.757816 6.230409 5.516154 43 H 4.933502 5.329270 7.130306 5.814518 3.485268 44 H 6.436163 4.443558 4.780208 7.212100 7.011037 45 H 6.334648 6.774690 8.534180 6.909346 4.843473 46 H 4.538769 5.294579 6.183701 4.506871 3.701289 47 H 8.271934 8.666053 10.353197 8.622285 6.853583 48 H 7.011178 7.585752 8.538289 6.864766 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743393 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410197 4.182559 6.835405 4.137864 4.804425 22 C 6.631300 7.218491 1.368563 7.985199 8.492135 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887268 7.714767 1.466507 9.230667 9.083091 25 C 4.525486 4.136474 7.346400 5.119519 4.767183 26 C 9.089890 9.062527 2.502921 10.450796 10.429980 27 C 8.090195 7.498802 2.474293 9.377734 8.863214 28 C 10.281856 10.051554 3.768555 11.632731 11.428962 29 C 9.405950 8.661330 3.750444 10.674925 10.012738 30 C 10.428281 9.876622 4.258809 11.739301 11.244491 31 C 11.771062 11.091121 5.685527 13.066035 12.446827 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629598 5.440120 5.704095 34 H 2.948157 4.200931 4.649681 4.234557 5.202914 35 H 4.558821 3.782809 4.044273 5.574248 4.941249 36 H 3.382798 2.935987 5.318166 4.157754 3.786402 37 H 4.561008 4.568263 4.300988 5.514452 5.516844 38 H 3.949658 2.843540 4.894629 4.995293 4.152084 39 H 3.343195 1.079627 6.517264 3.859879 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352335 4.695386 7.064578 4.016650 5.210430 43 H 7.543618 8.250129 2.210231 8.889182 9.512179 44 H 5.393103 4.649591 8.084458 5.858509 5.161939 45 H 9.206658 9.449142 2.733179 10.574466 10.794656 46 H 7.335918 6.550489 2.659926 8.574933 7.899372 47 H 11.206664 11.074414 4.641036 12.568244 12.452117 48 H 9.748090 8.748539 4.615037 10.958685 10.061764 21 22 23 24 25 21 C 0.000000 22 C 6.793685 0.000000 23 C 4.761518 8.800718 0.000000 24 C 7.894504 2.531961 9.737670 0.000000 25 C 2.087006 7.656728 5.202832 8.120734 0.000000 26 C 8.911777 3.018314 11.033242 1.399057 9.211055 27 C 8.137119 3.764817 9.690902 1.398694 8.027193 28 C 9.994375 4.398013 12.129391 2.417511 10.091073 29 C 9.307846 4.943789 10.916946 2.418221 9.018843 30 C 10.178147 5.202450 12.081175 2.792498 10.007176 31 C 11.433111 6.605730 13.345986 4.219235 11.120055 32 H 4.767448 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780549 6.088446 4.659892 3.879944 34 H 2.642439 4.405277 5.187707 5.935590 4.126641 35 H 6.315754 4.845788 5.702768 4.825108 6.493842 36 H 5.972676 5.788601 4.297499 6.343656 6.424695 37 H 6.863908 4.692888 5.909928 5.329655 7.510058 38 H 3.744498 5.590044 5.041202 5.597931 3.221770 39 H 4.668561 7.182808 3.363090 7.318378 4.214513 40 H 4.589345 8.502372 2.156370 9.958994 5.817361 41 H 5.635718 9.353861 2.136957 9.740492 5.275351 42 H 1.077117 6.821535 4.895524 8.236618 3.143421 43 H 7.509631 1.076279 9.768043 2.938032 8.440514 44 H 3.127857 8.504061 5.728021 8.730824 1.077052 45 H 9.002090 2.719902 11.277085 2.156547 9.519724 46 H 7.559082 4.026796 8.790259 2.139380 7.346981 47 H 10.826419 5.056087 13.115476 3.397032 10.980898 48 H 9.680239 5.882108 11.067736 3.398028 9.178487 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117860 8.060056 7.492224 8.367234 33 H 5.702423 5.011396 6.811497 6.242642 7.048886 34 H 6.925479 6.452551 8.162662 7.764526 8.537482 35 H 6.176658 4.575021 7.102053 5.756487 6.926053 36 H 7.653073 6.268398 8.693765 7.497673 8.629618 37 H 6.516315 5.460016 7.589793 6.700443 7.673651 38 H 6.892679 5.300989 7.758082 6.379143 7.537795 39 H 8.694729 6.924771 9.575931 7.995250 9.268747 40 H 11.122365 10.211558 12.352711 11.536054 12.546733 41 H 11.112850 9.387632 12.037054 10.457419 11.742807 42 H 9.188863 8.633473 10.350425 9.859345 10.659995 43 H 2.908905 4.307665 4.241891 5.305521 5.281800 44 H 9.823970 8.497707 10.602602 9.381559 10.402882 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367003 3.319213 0.000000 34 H 9.907358 2.561733 1.772711 0.000000 35 H 8.161503 3.051414 4.244654 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513339 1.770776 37 H 8.971021 2.478403 4.894430 4.821806 1.768307 38 H 8.710414 4.021775 2.544114 3.481984 3.453649 39 H 10.415100 4.277510 4.487890 4.651844 3.448402 40 H 13.899915 4.516052 6.118431 4.701684 6.457452 41 H 12.880647 5.765108 6.551787 6.204419 5.487494 42 H 11.960989 4.685868 3.630721 2.540686 6.707730 43 H 6.614787 5.155000 4.595947 5.165223 5.903918 44 H 11.428421 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834746 5.860311 6.894708 6.662691 46 H 4.584829 5.545401 4.571862 5.994269 3.685894 47 H 2.667563 8.937712 7.673579 8.976312 8.129349 48 H 2.667334 8.014714 6.761090 8.326249 5.952536 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934687 4.792290 0.000000 39 H 3.059920 4.607874 2.382196 0.000000 40 H 4.979657 6.182967 5.966928 4.938683 0.000000 41 H 4.435891 6.201009 4.706987 2.493517 4.286020 42 H 6.207203 6.988983 4.556907 5.337654 4.232768 43 H 6.830372 5.665982 6.565105 8.234288 9.340532 44 H 7.101960 8.264597 3.738745 4.570560 6.585053 45 H 7.988442 6.768061 7.382652 9.192946 11.158967 46 H 5.410730 4.805226 4.444054 5.922301 9.458643 47 H 9.688899 8.520371 8.766462 10.624757 13.251598 48 H 7.717757 7.077268 6.503428 7.978854 11.875541 41 42 43 44 45 41 H 0.000000 42 H 6.127922 0.000000 43 H 10.392736 7.468036 0.000000 44 H 5.469945 4.156116 9.291509 0.000000 45 H 11.550851 9.159815 2.245324 10.209801 0.000000 46 H 8.376763 8.114768 4.776065 7.790105 4.281943 47 H 13.082097 11.137620 4.689751 11.500041 2.448497 48 H 10.400447 10.316913 6.323670 9.432992 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900275 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5087884137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4689712537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1457 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3320 2916. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000654 -0.000003262 -0.000002028 2 9 0.000000407 -0.000003375 -0.000000823 3 9 0.000000124 -0.000000039 -0.000000536 4 8 -0.000000230 0.000001387 0.000000622 5 7 -0.000000431 -0.000001784 0.000002900 6 7 0.000000339 0.000000150 -0.000001381 7 7 -0.000000905 -0.000000211 0.000004014 8 7 -0.000000965 -0.000002120 0.000004961 9 7 -0.000000405 0.000004906 0.000000386 10 6 0.000000019 -0.000000302 0.000000017 11 6 0.000000451 -0.000000606 -0.000001834 12 6 -0.000000199 -0.000001785 0.000001340 13 6 0.000000042 -0.000000233 -0.000000139 14 6 0.000000621 0.000001001 -0.000003098 15 6 0.000000438 -0.000001059 -0.000001733 16 6 0.000000232 -0.000001765 -0.000000545 17 6 -0.000000130 0.000001382 0.000000140 18 6 0.000000352 -0.000000634 -0.000001334 19 6 0.000000273 -0.000001743 -0.000000700 20 6 -0.000000102 0.000001473 0.000000018 21 6 -0.000000612 -0.000002938 0.000003668 22 6 0.000000547 -0.000002477 -0.000001705 23 6 0.000000102 -0.000000094 -0.000000416 24 6 0.000000149 0.000000516 -0.000000986 25 6 -0.000001175 -0.000000559 0.000005258 26 6 0.000000245 -0.000000169 -0.000001053 27 6 -0.000000034 0.000002374 -0.000000554 28 6 0.000000094 0.000000942 -0.000000669 29 6 -0.000000214 0.000003504 -0.000000223 30 6 -0.000000130 0.000002787 -0.000000230 31 6 -0.000000258 0.000003955 0.000000082 32 1 0.000000648 -0.000001825 -0.000002389 33 1 -0.000000260 -0.000001640 0.000001652 34 1 0.000000032 -0.000003194 0.000000798 35 1 0.000000440 0.000002212 -0.000002605 36 1 0.000000616 0.000001327 -0.000003201 37 1 0.000000938 0.000000722 -0.000004438 38 1 -0.000000517 0.000001422 0.000001909 39 1 -0.000000273 0.000002594 0.000000464 40 1 0.000000421 -0.000002969 -0.000001020 41 1 -0.000000231 0.000002736 0.000000233 42 1 -0.000000429 -0.000004258 0.000003135 43 1 0.000000598 -0.000003397 -0.000001687 44 1 -0.000001402 0.000000394 0.000006246 45 1 0.000000404 -0.000001590 -0.000001345 46 1 -0.000000068 0.000002906 -0.000000536 47 1 0.000000126 0.000000404 -0.000000726 48 1 -0.000000344 0.000004934 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001834 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 0.000000020 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= -2.77D-11 DEPred=-2.22D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00253 0.00346 0.00355 0.00630 Eigenvalues --- 0.00825 0.01007 0.01336 0.01448 0.01607 Eigenvalues --- 0.01764 0.01867 0.01953 0.02120 0.02124 Eigenvalues --- 0.02180 0.02189 0.02206 0.02230 0.02234 Eigenvalues --- 0.02238 0.02245 0.02257 0.02275 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02550 0.02604 0.03282 0.03619 0.04032 Eigenvalues --- 0.04961 0.05201 0.05448 0.05527 0.05657 Eigenvalues --- 0.05686 0.05751 0.06009 0.06451 0.06611 Eigenvalues --- 0.07754 0.08250 0.08638 0.09328 0.12556 Eigenvalues --- 0.14836 0.15388 0.15554 0.15970 0.15987 Eigenvalues --- 0.15995 0.16002 0.16002 0.16003 0.16009 Eigenvalues --- 0.16023 0.16050 0.16081 0.16554 0.17388 Eigenvalues --- 0.18010 0.19874 0.20311 0.21909 0.22134 Eigenvalues --- 0.22693 0.22855 0.23114 0.23964 0.24055 Eigenvalues --- 0.24301 0.24642 0.24749 0.24982 0.25068 Eigenvalues --- 0.25235 0.25904 0.26514 0.26933 0.27614 Eigenvalues --- 0.28593 0.29446 0.29807 0.30427 0.31855 Eigenvalues --- 0.33228 0.33797 0.34443 0.34937 0.34992 Eigenvalues --- 0.35033 0.35160 0.35277 0.35465 0.35833 Eigenvalues --- 0.35934 0.35943 0.35971 0.36020 0.36063 Eigenvalues --- 0.36147 0.36319 0.36481 0.36556 0.36830 Eigenvalues --- 0.37635 0.41563 0.42389 0.42991 0.43339 Eigenvalues --- 0.43726 0.44982 0.45463 0.46307 0.46962 Eigenvalues --- 0.47200 0.47447 0.48026 0.48200 0.48445 Eigenvalues --- 0.48660 0.49699 0.50109 0.51179 0.52510 Eigenvalues --- 0.53512 0.53817 0.56075 0.57428 0.61521 Eigenvalues --- 0.65477 0.66824 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.62164151D-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: 0.65558 0.34442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001101 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 -0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 0.00000 -0.00000 0.00000 2.44749 R11 2.59981 -0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R23 2.05129 0.00000 0.00000 -0.00000 0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 -0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 -0.00000 0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 0.00000 -0.00000 2.62323 R31 2.04020 0.00000 -0.00000 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-3.14092 D115 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D118 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.329117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565466 2.600277 2 9 0 -3.557371 -0.953299 1.730697 3 9 0 -6.923472 -0.956977 -1.511522 4 8 0 -0.782677 0.321554 -1.211040 5 7 0 -2.189107 1.986013 0.814459 6 7 0 1.564803 -1.041873 0.234385 7 7 0 -1.981119 2.728938 -0.293604 8 7 0 -3.804571 3.455143 0.809618 9 7 0 8.665352 0.763659 -1.745527 10 6 0 -1.503736 -0.182154 -0.113745 11 6 0 -0.863230 -1.543674 0.272804 12 6 0 -1.379956 0.813900 1.058778 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774302 -2.471398 -0.935564 15 6 0 0.493059 -1.361756 0.887432 16 6 0 -3.929557 -0.772188 0.443534 17 6 0 -3.407222 -0.214707 -1.795967 18 6 0 2.657875 -0.933083 1.062683 19 6 0 -5.260600 -0.967907 0.134766 20 6 0 -4.734065 -0.400669 -2.159108 21 6 0 -3.284856 2.422209 1.448335 22 6 0 2.398485 -1.180479 2.383468 23 6 0 -5.637344 -0.774457 -1.182096 24 6 0 3.955102 -0.572921 0.481195 25 6 0 -2.974944 3.596994 -0.248552 26 6 0 5.120980 -0.531411 1.253443 27 6 0 4.035292 -0.262169 -0.880182 28 6 0 6.332762 -0.187317 0.687115 29 6 0 5.242403 0.082557 -1.458134 30 6 0 6.399854 0.122192 -0.675546 31 6 0 7.649641 0.476249 -1.265678 32 1 0 -1.516939 -1.985105 1.025712 33 1 0 -0.337433 1.115221 1.143680 34 1 0 -1.704089 0.377415 1.998312 35 1 0 -0.100702 -2.048355 -1.676397 36 1 0 -1.755741 -2.607431 -1.386693 37 1 0 -0.394029 -3.445195 -0.632507 38 1 0 -1.025542 1.257969 -1.301448 39 1 0 -2.679311 0.072164 -2.539905 40 1 0 -5.971864 -1.256589 0.892892 41 1 0 -5.067174 -0.260415 -3.176401 42 1 0 -3.652499 1.968820 2.353574 43 1 0 3.073158 -1.159024 3.221760 44 1 0 -3.096773 4.356193 -1.002750 45 1 0 5.086783 -0.774397 2.305860 46 1 0 3.134901 -0.294442 -1.474991 47 1 0 7.228206 -0.158929 1.290654 48 1 0 5.295571 0.321787 -2.510331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519316 4.240047 6.279673 0.000000 5 N 4.941430 3.369153 6.040330 2.975083 0.000000 6 N 2.557700 5.336990 8.666384 3.075525 4.857615 7 N 5.852719 4.487899 6.284596 2.841382 1.350186 8 N 7.008695 4.510417 5.880650 4.799405 2.183596 9 N 9.328720 12.822911 15.685241 9.473457 11.219045 10 C 3.786996 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543701 2.883679 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142348 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290326 16 C 5.209877 1.352076 3.580492 3.719777 3.282441 17 C 6.196917 3.606302 3.604981 2.741888 3.625092 18 C 2.533555 6.251075 9.921155 4.310607 5.663565 19 C 6.520472 2.334137 2.339984 4.850330 4.315286 20 C 7.351256 4.101291 2.349969 4.127215 4.584230 21 C 5.785959 3.398242 5.780932 4.212592 1.338929 22 C 1.710414 5.995827 10.105433 5.029551 5.790895 23 C 7.461950 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625169 11.066246 5.109824 6.664122 25 C 6.972315 4.996180 6.158297 4.057206 2.083937 26 C 4.692824 8.701697 12.365070 6.454021 7.743868 27 C 4.962943 8.058714 10.998902 4.864466 6.831491 28 C 6.063828 9.974493 13.459350 7.381830 8.795557 29 C 6.277197 9.416882 12.210324 6.034879 8.000948 30 C 6.748620 10.300147 13.393076 7.205224 8.914270 31 C 8.171460 11.688413 14.645485 8.433914 10.168940 32 H 2.788692 2.392695 6.060132 3.295888 4.033139 33 H 3.237570 3.871869 7.397298 2.524451 2.072525 34 H 3.184445 2.297188 6.429735 3.339470 2.055320 35 H 4.386370 4.975540 6.911475 2.509605 5.180920 36 H 4.820886 3.962340 5.426327 3.091385 5.112005 37 H 3.909504 4.669155 7.042551 3.830685 5.900342 38 H 5.131670 4.527004 6.303625 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329226 3.892926 40 H 6.938439 2.573651 2.603177 5.817622 4.982958 41 H 8.298650 5.180656 2.588989 4.749552 5.408944 42 H 5.648002 2.989281 5.847950 4.863727 2.123838 43 H 2.442647 6.799229 11.062431 6.058819 6.586182 44 H 7.925637 5.989540 6.567515 4.655828 3.121516 45 H 4.421967 8.665115 12.603649 6.929665 7.923554 46 H 4.891786 7.449634 10.080236 3.974487 6.227931 47 H 6.760980 10.823740 14.448497 8.406164 9.670229 48 H 7.097712 9.898825 12.326308 6.215565 8.357289 6 7 8 9 10 6 N 0.000000 7 N 5.203014 0.000000 8 N 7.027392 2.251544 0.000000 9 N 7.589321 10.923267 13.010451 0.000000 10 C 3.205659 2.955452 4.401860 10.342516 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577027 2.420270 3.594024 10.429519 1.543455 13 C 4.635805 3.281380 4.147155 11.758919 1.526415 14 C 2.980559 5.376989 6.881285 10.011428 2.539311 15 C 1.295157 4.924448 6.455866 8.845125 2.526066 16 C 5.504949 4.074023 4.244993 12.875657 2.557989 17 C 5.433927 3.599432 4.518270 12.112257 2.540509 18 C 1.375761 6.063842 7.815612 6.845053 4.389406 19 C 6.826531 4.960359 4.705190 14.158601 3.846192 20 C 6.768729 4.566536 4.954249 13.456265 3.829658 21 C 6.082166 2.197309 1.320991 12.480345 3.520680 22 C 2.309284 6.452224 7.902145 7.752542 4.739204 23 C 7.344989 5.141126 5.021504 14.396193 4.310326 24 C 2.448338 6.836762 8.749040 5.378772 5.505050 25 C 6.508581 1.320317 1.352083 12.073326 4.057657 26 C 3.734360 7.966369 9.785451 4.820125 6.773333 27 C 2.820197 6.744479 8.839530 4.820644 5.592375 28 C 4.865045 8.864929 10.772560 3.501868 7.877316 29 C 4.201632 7.780665 9.917903 3.501867 6.883884 30 C 5.055763 8.785313 10.837185 2.586275 7.929375 31 C 6.448267 9.938364 12.015809 1.159537 9.249042 32 H 3.318587 4.917140 5.905612 10.904794 2.132879 33 H 3.016351 2.715064 4.196175 9.461567 2.150479 34 H 3.976364 3.295344 3.911193 11.031356 2.194093 35 H 2.727270 5.317012 7.084308 9.206297 2.809465 36 H 4.013088 5.451832 6.765818 10.958658 2.750613 37 H 3.219392 6.383857 7.831104 10.051152 3.485399 38 H 3.789188 2.023024 4.123976 9.713649 1.926982 39 H 5.191365 3.548491 4.891836 11.393444 2.707933 40 H 7.568427 5.763527 5.186956 15.009689 4.704455 41 H 7.498484 5.174020 5.593557 13.844797 4.699369 42 H 6.385568 3.221622 2.148508 13.037811 3.915550 43 H 3.348621 7.281466 8.626246 7.722906 5.746984 44 H 7.238779 2.096552 2.144189 12.320942 4.891287 45 H 4.094740 8.305770 9.959113 5.620099 7.045579 46 H 2.438407 6.058892 8.211889 5.637256 4.835552 47 H 5.828330 9.780661 11.619600 3.483525 8.844190 48 H 4.828216 7.978626 10.180991 3.483619 7.226905 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399550 5.860718 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431996 5.994434 5.376397 22 C 3.901999 4.473138 6.136950 4.769593 2.429327 23 C 5.049812 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542538 6.993272 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147934 6.641530 8.275743 6.581006 4.716046 27 C 5.192990 5.851700 7.016094 5.293009 4.108645 28 C 7.334415 7.786307 9.377383 7.639402 5.959997 29 C 6.551300 7.122173 8.281909 6.557172 5.490354 30 C 7.511782 8.000737 9.384507 7.633009 6.287705 31 C 8.883467 9.330098 10.682223 8.930869 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625033 34 H 2.715695 1.085498 2.893279 4.193789 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717582 3.897309 2.125057 3.559870 4.885355 40 H 5.154132 5.039847 3.415765 5.642133 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757815 6.230408 5.516155 43 H 4.933502 5.329272 7.130307 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334647 6.774704 8.534185 6.909338 4.843473 46 H 4.538769 5.294558 6.183690 4.506882 3.701288 47 H 8.271933 8.666061 10.353199 8.622279 6.853582 48 H 7.011178 7.585735 8.538279 6.864774 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410195 4.182558 6.835406 4.137863 4.804424 22 C 6.631301 7.218491 1.368563 7.985201 8.492136 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887267 7.714765 1.466507 9.230667 9.083089 25 C 4.525486 4.136475 7.346399 5.119520 4.767184 26 C 9.089892 9.062528 2.502921 10.450798 10.429981 27 C 8.090189 7.498795 2.474292 9.377729 8.863208 28 C 10.281857 10.051553 3.768555 11.632732 11.428961 29 C 9.405944 8.661323 3.750443 10.674919 10.012731 30 C 10.428278 9.876618 4.258809 11.739298 11.244487 31 C 11.771059 11.091116 5.685526 13.066031 12.446822 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629598 5.440120 5.704095 34 H 2.948157 4.200931 4.649681 4.234556 5.202914 35 H 4.558821 3.782808 4.044272 5.574247 4.941248 36 H 3.382798 2.935987 5.318166 4.157754 3.786401 37 H 4.561008 4.568262 4.300988 5.514452 5.516843 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352333 4.695385 7.064578 4.016648 5.210428 43 H 7.543620 8.250129 2.210231 8.889184 9.512180 44 H 5.393103 4.649591 8.084456 5.858509 5.161940 45 H 9.206663 9.449145 2.733178 10.574471 10.794659 46 H 7.335908 6.550478 2.659925 8.574924 7.899363 47 H 11.206667 11.074415 4.641036 12.568246 12.452117 48 H 9.748081 8.748528 4.615037 10.958677 10.061754 21 22 23 24 25 21 C 0.000000 22 C 6.793688 0.000000 23 C 4.761517 8.800719 0.000000 24 C 7.894502 2.531961 9.737668 0.000000 25 C 2.087006 7.656730 5.202832 8.120731 0.000000 26 C 8.911786 3.018315 11.033243 1.399057 9.211064 27 C 8.137103 3.764816 9.690897 1.398694 8.027173 28 C 9.994381 4.398013 12.129390 2.417511 10.091078 29 C 9.307830 4.943788 10.916940 2.418221 9.018822 30 C 10.178142 5.202450 12.081172 2.792498 10.007168 31 C 11.433104 6.605730 13.345982 4.219235 11.120045 32 H 4.767447 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780550 6.088446 4.659890 3.879944 34 H 2.642439 4.405279 5.187707 5.935590 4.126641 35 H 6.315753 4.845787 5.702767 4.825107 6.493842 36 H 5.972675 5.788600 4.297499 6.343655 6.424695 37 H 6.863907 4.692886 5.909927 5.329656 7.510058 38 H 3.744497 5.590044 5.041202 5.597928 3.221769 39 H 4.668560 7.182808 3.363090 7.318375 4.214514 40 H 4.589344 8.502373 2.156370 9.958994 5.817361 41 H 5.635717 9.353861 2.136957 9.740490 5.275351 42 H 1.077117 6.821538 4.895523 8.236617 3.143421 43 H 7.509635 1.076279 9.768044 2.938032 8.440516 44 H 3.127857 8.504062 5.728022 8.730820 1.077052 45 H 9.002110 2.719903 11.277089 2.156547 9.519743 46 H 7.559056 4.026795 8.790250 2.139380 7.346948 47 H 10.826432 5.056087 13.115478 3.397032 10.980910 48 H 9.680214 5.882107 11.067727 3.398028 9.178455 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117860 8.060056 7.492225 8.367234 33 H 5.702430 5.011381 6.811501 6.242628 7.048881 34 H 6.925485 6.452541 8.162666 7.764516 8.537479 35 H 6.176653 4.575026 7.102050 5.756492 6.926053 36 H 7.653069 6.268402 8.693762 7.497677 8.629618 37 H 6.516308 5.460026 7.589788 6.700452 7.673653 38 H 6.892683 5.300974 7.758084 6.379129 7.537788 39 H 8.694730 6.924763 9.575930 7.995242 9.268742 40 H 11.122368 10.211554 12.352712 11.536049 12.546731 41 H 11.112850 9.387625 12.037052 10.457411 11.742802 42 H 9.188872 8.633459 10.350432 9.859331 10.659991 43 H 2.908907 4.307664 4.241892 5.305521 5.281800 44 H 9.823978 8.497685 10.602606 9.381536 10.402873 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366998 3.319213 0.000000 34 H 9.907354 2.561732 1.772711 0.000000 35 H 8.161503 3.051414 4.244654 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513339 1.770776 37 H 8.971024 2.478403 4.894430 4.821806 1.768307 38 H 8.710406 4.021775 2.544115 3.481984 3.453649 39 H 10.415094 4.277510 4.487890 4.651844 3.448401 40 H 13.899913 4.516053 6.118431 4.701684 6.457452 41 H 12.880642 5.765108 6.551787 6.204420 5.487493 42 H 11.960984 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155000 4.595948 5.165225 5.903917 44 H 11.428409 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834745 5.860327 6.894722 6.662683 46 H 4.584829 5.545402 4.571837 5.994252 3.685906 47 H 2.667563 8.937712 7.673588 8.976321 8.129343 48 H 2.667334 8.014715 6.761070 8.326235 5.952544 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059919 4.607873 2.382196 0.000000 40 H 4.979656 6.182967 5.966927 4.938683 0.000000 41 H 4.435891 6.201008 4.706987 2.493517 4.286020 42 H 6.207202 6.988982 4.556907 5.337653 4.232766 43 H 6.830372 5.665981 6.565105 8.234288 9.340534 44 H 7.101960 8.264597 3.738745 4.570561 6.585053 45 H 7.988435 6.768048 7.382662 9.192949 11.158972 46 H 5.410739 4.805244 4.444029 5.922289 9.458635 47 H 9.688893 8.520362 8.766468 10.624758 13.251601 48 H 7.717764 7.077282 6.503407 7.978842 11.875533 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.392736 7.468040 0.000000 44 H 5.469946 4.156116 9.291510 0.000000 45 H 11.550853 9.159834 2.245327 10.209821 0.000000 46 H 8.376753 8.114744 4.776063 7.790070 4.281943 47 H 13.082097 11.137633 4.689753 11.500054 2.448498 48 H 10.400437 10.316892 6.323669 9.432957 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900273 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089468608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691296991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3320 2916. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000653 -0.000003261 -0.000002010 2 9 0.000000405 -0.000003375 -0.000000832 3 9 0.000000130 -0.000000039 -0.000000533 4 8 -0.000000231 0.000001376 0.000000635 5 7 -0.000000573 -0.000001745 0.000003016 6 7 0.000000293 0.000000122 -0.000001378 7 7 -0.000000833 -0.000000189 0.000003932 8 7 -0.000000947 -0.000002235 0.000005117 9 7 -0.000000459 0.000004880 0.000000412 10 6 0.000000028 -0.000000314 0.000000010 11 6 0.000000441 -0.000000614 -0.000001848 12 6 -0.000000170 -0.000001837 0.000001346 13 6 0.000000040 -0.000000233 -0.000000121 14 6 0.000000622 0.000001007 -0.000003102 15 6 0.000000490 -0.000001026 -0.000001761 16 6 0.000000233 -0.000001770 -0.000000552 17 6 -0.000000129 0.000001387 0.000000137 18 6 0.000000321 -0.000000610 -0.000001381 19 6 0.000000280 -0.000001746 -0.000000696 20 6 -0.000000101 0.000001477 0.000000016 21 6 -0.000000641 -0.000002921 0.000003664 22 6 0.000000544 -0.000002496 -0.000001655 23 6 0.000000084 -0.000000097 -0.000000411 24 6 0.000000198 0.000000528 -0.000000979 25 6 -0.000001154 -0.000000547 0.000005184 26 6 0.000000193 -0.000000161 -0.000001032 27 6 -0.000000041 0.000002352 -0.000000553 28 6 0.000000070 0.000000939 -0.000000564 29 6 -0.000000279 0.000003476 -0.000000270 30 6 -0.000000191 0.000002779 -0.000000254 31 6 -0.000000072 0.000004015 -0.000000002 32 1 0.000000647 -0.000001823 -0.000002389 33 1 -0.000000259 -0.000001628 0.000001651 34 1 0.000000035 -0.000003184 0.000000784 35 1 0.000000433 0.000002207 -0.000002598 36 1 0.000000624 0.000001327 -0.000003198 37 1 0.000000937 0.000000727 -0.000004440 38 1 -0.000000513 0.000001433 0.000001907 39 1 -0.000000275 0.000002596 0.000000466 40 1 0.000000422 -0.000002972 -0.000001022 41 1 -0.000000233 0.000002739 0.000000230 42 1 -0.000000395 -0.000004225 0.000003062 43 1 0.000000602 -0.000003400 -0.000001682 44 1 -0.000001406 0.000000419 0.000006223 45 1 0.000000407 -0.000001559 -0.000001356 46 1 -0.000000057 0.000002882 -0.000000538 47 1 0.000000154 0.000000434 -0.000000713 48 1 -0.000000329 0.000004908 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001833 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 0.000000026 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= 2.00D-11 DEPred=-4.33D-12 R=-4.62D+00 Trust test=-4.62D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00099 0.00234 0.00343 0.00369 0.00617 Eigenvalues --- 0.00826 0.01005 0.01336 0.01441 0.01607 Eigenvalues --- 0.01762 0.01867 0.01953 0.02120 0.02124 Eigenvalues --- 0.02180 0.02189 0.02207 0.02229 0.02235 Eigenvalues --- 0.02238 0.02246 0.02257 0.02273 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02550 0.02607 0.03285 0.03610 0.04056 Eigenvalues --- 0.04961 0.05209 0.05454 0.05538 0.05663 Eigenvalues --- 0.05685 0.05752 0.06004 0.06453 0.06614 Eigenvalues --- 0.07750 0.08275 0.08634 0.09368 0.12557 Eigenvalues --- 0.14891 0.15429 0.15547 0.15955 0.15988 Eigenvalues --- 0.15996 0.16002 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16050 0.16083 0.16532 0.17398 Eigenvalues --- 0.18077 0.19936 0.20343 0.21988 0.22173 Eigenvalues --- 0.22852 0.22876 0.23137 0.24023 0.24049 Eigenvalues --- 0.24291 0.24665 0.24751 0.24983 0.25060 Eigenvalues --- 0.25239 0.25902 0.26536 0.26972 0.27720 Eigenvalues --- 0.28633 0.29455 0.29868 0.30560 0.31996 Eigenvalues --- 0.33232 0.33848 0.34484 0.34941 0.34993 Eigenvalues --- 0.35033 0.35171 0.35284 0.35480 0.35829 Eigenvalues --- 0.35934 0.35944 0.35978 0.36021 0.36066 Eigenvalues --- 0.36147 0.36335 0.36482 0.36563 0.36836 Eigenvalues --- 0.37737 0.41486 0.42370 0.42995 0.43381 Eigenvalues --- 0.43785 0.45021 0.45659 0.46354 0.46972 Eigenvalues --- 0.47223 0.47437 0.47999 0.48200 0.48445 Eigenvalues --- 0.48660 0.49734 0.50069 0.51176 0.52635 Eigenvalues --- 0.53512 0.53817 0.56065 0.57449 0.61741 Eigenvalues --- 0.65479 0.66845 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.37903750D-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: 0.41911 0.58089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000622 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 3.29451 0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 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0.00000 -0.81164 D7 1.31091 -0.00000 -0.00000 0.00000 0.00000 1.31091 D8 3.02666 0.00000 0.00000 -0.00000 0.00000 3.02666 D9 0.01454 -0.00000 -0.00000 -0.00000 -0.00000 0.01454 D10 -1.01171 -0.00000 0.00000 -0.00000 0.00000 -1.01171 D11 1.06392 0.00000 0.00000 -0.00000 0.00000 1.06392 D12 3.13120 -0.00000 0.00000 -0.00000 0.00000 3.13120 D13 1.97049 -0.00000 0.00000 -0.00000 0.00000 1.97049 D14 -2.23707 0.00000 0.00000 -0.00000 0.00000 -2.23707 D15 -0.16979 -0.00000 0.00000 -0.00000 0.00000 -0.16979 D16 -0.02092 -0.00000 0.00000 -0.00000 -0.00000 -0.02092 D17 3.12702 0.00000 0.00000 0.00000 0.00000 3.12702 D18 -3.01597 -0.00000 -0.00000 0.00000 -0.00000 -3.01597 D19 0.13198 -0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00459 -0.00000 -0.00000 -0.00000 -0.00000 -0.00459 D21 3.13121 -0.00000 -0.00000 -0.00000 -0.00000 3.13121 D22 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D23 -3.13904 0.00000 -0.00000 0.00000 -0.00000 -3.13904 D24 -0.00389 0.00000 0.00000 0.00000 0.00000 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0.00253 -0.00000 -0.00000 -0.00000 -0.00000 0.00253 D80 -3.13620 -0.00000 -0.00000 -0.00000 -0.00000 -3.13620 D81 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D82 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D83 3.13584 0.00000 -0.00000 -0.00000 -0.00000 3.13584 D84 -0.00569 0.00000 -0.00000 -0.00000 -0.00000 -0.00569 D85 0.00364 0.00000 -0.00000 -0.00000 -0.00000 0.00364 D86 -3.13920 -0.00000 -0.00000 0.00000 -0.00000 -3.13920 D87 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D88 0.00027 -0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -3.06753 -0.00000 -0.00001 -0.00000 -0.00001 -3.06754 D90 0.07378 -0.00000 -0.00001 0.00000 -0.00001 0.07377 D91 0.07627 -0.00000 -0.00001 -0.00000 -0.00001 0.07626 D92 -3.06561 -0.00000 -0.00001 -0.00000 -0.00001 -3.06562 D93 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D95 -0.00263 0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13947 0.00000 -0.00000 0.00000 -0.00000 -3.13947 D102 0.00772 -0.00000 -0.00000 -0.00000 -0.00000 0.00772 D103 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D104 -3.13359 -0.00000 -0.00000 -0.00000 -0.00000 -3.13359 D105 3.14033 0.00000 0.00000 -0.00000 0.00000 3.14033 D106 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D112 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 -0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.739712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565467 2.600275 2 9 0 -3.557371 -0.953302 1.730696 3 9 0 -6.923473 -0.956976 -1.511521 4 8 0 -0.782678 0.321556 -1.211040 5 7 0 -2.189108 1.986012 0.814461 6 7 0 1.564804 -1.041873 0.234384 7 7 0 -1.981120 2.728939 -0.293602 8 7 0 -3.804572 3.455143 0.809623 9 7 0 8.665355 0.763656 -1.745526 10 6 0 -1.503737 -0.182153 -0.113746 11 6 0 -0.863230 -1.543673 0.272802 12 6 0 -1.379956 0.813899 1.058779 13 6 0 -2.968528 -0.394375 -0.486965 14 6 0 -0.774301 -2.471396 -0.935568 15 6 0 0.493059 -1.361756 0.887430 16 6 0 -3.929557 -0.772189 0.443534 17 6 0 -3.407223 -0.214705 -1.795966 18 6 0 2.657875 -0.933083 1.062681 19 6 0 -5.260600 -0.967908 0.134766 20 6 0 -4.734066 -0.400666 -2.159108 21 6 0 -3.284857 2.422208 1.448338 22 6 0 2.398484 -1.180479 2.383467 23 6 0 -5.637345 -0.774456 -1.182096 24 6 0 3.955103 -0.572922 0.481195 25 6 0 -2.974945 3.596995 -0.248548 26 6 0 5.120977 -0.531400 1.253446 27 6 0 4.035295 -0.262181 -0.880185 28 6 0 6.332760 -0.187307 0.687118 29 6 0 5.242407 0.082544 -1.458137 30 6 0 6.399856 0.122190 -0.675546 31 6 0 7.649644 0.476246 -1.265677 32 1 0 -1.516939 -1.985106 1.025709 33 1 0 -0.337433 1.115221 1.143680 34 1 0 -1.704089 0.377413 1.998312 35 1 0 -0.100702 -2.048352 -1.676400 36 1 0 -1.755741 -2.607428 -1.386696 37 1 0 -0.394029 -3.445194 -0.632512 38 1 0 -1.025543 1.257971 -1.301447 39 1 0 -2.679312 0.072168 -2.539905 40 1 0 -5.971864 -1.256591 0.892892 41 1 0 -5.067176 -0.260411 -3.176400 42 1 0 -3.652499 1.968817 2.353577 43 1 0 3.073158 -1.159025 3.221758 44 1 0 -3.096775 4.356194 -1.002745 45 1 0 5.086778 -0.774375 2.305865 46 1 0 3.134907 -0.294462 -1.474997 47 1 0 7.228203 -0.158910 1.290659 48 1 0 5.295577 0.321765 -2.510336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432942 0.000000 3 F 8.723522 4.673610 0.000000 4 O 4.519316 4.240047 6.279673 0.000000 5 N 4.941428 3.369154 6.040330 2.975082 0.000000 6 N 2.557700 5.336990 8.666385 3.075526 4.857616 7 N 5.852717 4.487900 6.284596 2.841381 1.350186 8 N 7.008693 4.510418 5.880650 4.799405 2.183596 9 N 9.328720 12.822912 15.685244 9.473460 11.219048 10 C 3.786995 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543699 2.883679 6.361841 2.398171 1.445084 13 C 4.970024 2.361600 4.124055 2.411386 2.822667 14 C 3.954059 4.142348 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290326 16 C 5.209876 1.352076 3.580492 3.719777 3.282441 17 C 6.196917 3.606302 3.604981 2.741888 3.625092 18 C 2.533555 6.251075 9.921155 4.310607 5.663565 19 C 6.520471 2.334137 2.339984 4.850330 4.315286 20 C 7.351255 4.101291 2.349969 4.127215 4.584229 21 C 5.785958 3.398243 5.780933 4.212592 1.338929 22 C 1.710414 5.995826 10.105433 5.029551 5.790894 23 C 7.461950 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625169 11.066247 5.109825 6.664123 25 C 6.972313 4.996181 6.158297 4.057206 2.083937 26 C 4.692823 8.701695 12.365069 6.454020 7.743863 27 C 4.962943 8.058717 10.998906 4.864471 6.831500 28 C 6.063827 9.974492 13.459351 7.381829 8.795554 29 C 6.277198 9.416885 12.210327 6.034885 8.000957 30 C 6.748620 10.300148 13.393078 7.205227 8.914272 31 C 8.171461 11.688414 14.645487 8.433917 10.168943 32 H 2.788692 2.392694 6.060132 3.295888 4.033139 33 H 3.237568 3.871869 7.397298 2.524451 2.072525 34 H 3.184443 2.297188 6.429735 3.339470 2.055320 35 H 4.386370 4.975540 6.911475 2.509605 5.180920 36 H 4.820886 3.962340 5.426327 3.091384 5.112005 37 H 3.909505 4.669155 7.042551 3.830685 5.900342 38 H 5.131670 4.527004 6.303626 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329226 3.892926 40 H 6.938437 2.573651 2.603177 5.817622 4.982958 41 H 8.298650 5.180656 2.588989 4.749552 5.408943 42 H 5.648000 2.989283 5.847950 4.863727 2.123838 43 H 2.442647 6.799227 11.062431 6.058819 6.586181 44 H 7.925635 5.989541 6.567515 4.655828 3.121516 45 H 4.421967 8.665111 12.603647 6.929662 7.923544 46 H 4.891787 7.449638 10.080241 3.974496 6.227946 47 H 6.760980 10.823737 14.448497 8.406162 9.670222 48 H 7.097712 9.898830 12.326313 6.215573 8.357302 6 7 8 9 10 6 N 0.000000 7 N 5.203015 0.000000 8 N 7.027393 2.251544 0.000000 9 N 7.589321 10.923271 13.010455 0.000000 10 C 3.205659 2.955452 4.401860 10.342518 0.000000 11 C 2.479642 4.452607 5.824760 10.009562 1.553514 12 C 3.577028 2.420270 3.594024 10.429521 1.543455 13 C 4.635805 3.281380 4.147155 11.758921 1.526415 14 C 2.980559 5.376989 6.881285 10.011428 2.539311 15 C 1.295157 4.924448 6.455866 8.845125 2.526066 16 C 5.504950 4.074023 4.244994 12.875659 2.557989 17 C 5.433928 3.599431 4.518270 12.112261 2.540509 18 C 1.375761 6.063843 7.815612 6.845053 4.389407 19 C 6.826532 4.960359 4.705191 14.158603 3.846192 20 C 6.768730 4.566536 4.954249 13.456269 3.829658 21 C 6.082166 2.197309 1.320991 12.480349 3.520680 22 C 2.309284 6.452223 7.902144 7.752542 4.739204 23 C 7.344989 5.141126 5.021504 14.396196 4.310326 24 C 2.448339 6.836764 8.749041 5.378772 5.505051 25 C 6.508582 1.320317 1.352083 12.073331 4.057657 26 C 3.734360 7.966364 9.785445 4.820125 6.773332 27 C 2.820197 6.744489 8.839540 4.820644 5.592379 28 C 4.865045 8.864926 10.772555 3.501868 7.877315 29 C 4.201632 7.780675 9.917912 3.501867 6.883888 30 C 5.055764 8.785316 10.837188 2.586275 7.929377 31 C 6.448267 9.938369 12.015812 1.159537 9.249044 32 H 3.318587 4.917140 5.905612 10.904794 2.132879 33 H 3.016352 2.715064 4.196174 9.461569 2.150479 34 H 3.976364 3.295344 3.911193 11.031358 2.194093 35 H 2.727270 5.317012 7.084308 9.206297 2.809466 36 H 4.013088 5.451832 6.765818 10.958658 2.750613 37 H 3.219391 6.383857 7.831105 10.051151 3.485399 38 H 3.789189 2.023024 4.123976 9.713653 1.926982 39 H 5.191366 3.548490 4.891836 11.393448 2.707934 40 H 7.568427 5.763527 5.186957 15.009690 4.704455 41 H 7.498485 5.174019 5.593557 13.844800 4.699369 42 H 6.385569 3.221622 2.148508 13.037813 3.915550 43 H 3.348621 7.281466 8.626245 7.722906 5.746984 44 H 7.238780 2.096552 2.144189 12.320948 4.891287 45 H 4.094740 8.305759 9.959100 5.620099 7.045575 46 H 2.438407 6.058909 8.211905 5.637256 4.835559 47 H 5.828330 9.780654 11.619591 3.483526 8.844188 48 H 4.828216 7.978641 10.181006 3.483619 7.226911 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166497 3.065072 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399550 5.860718 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431713 4.633002 6.126004 21 C 4.793159 2.523303 3.431997 5.994435 5.376397 22 C 3.901999 4.473137 6.136950 4.769594 2.429327 23 C 5.049812 5.066532 2.783928 5.156508 6.496900 24 C 4.919564 5.542538 6.993273 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156843 26 C 6.147934 6.641526 8.275742 6.581009 4.716046 27 C 5.192990 5.851707 7.016098 5.293006 4.108645 28 C 7.334416 7.786304 9.377382 7.639404 5.959997 29 C 6.551300 7.122180 8.281913 6.557169 5.490355 30 C 7.511782 8.000738 9.384509 7.633009 6.287705 31 C 8.883468 9.330101 10.682225 8.930869 7.696157 32 H 1.090444 2.802550 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168686 2.625033 34 H 2.715696 1.085498 2.893279 4.193789 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717582 3.897309 2.125057 3.559870 4.885356 40 H 5.154131 5.039847 3.415765 5.642133 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757815 6.230408 5.516155 43 H 4.933502 5.329271 7.130307 5.814518 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334648 6.774695 8.534182 6.909343 4.843473 46 H 4.538769 5.294570 6.183696 4.506876 3.701288 47 H 8.271934 8.666056 10.353198 8.622282 6.853583 48 H 7.011178 7.585744 8.538285 6.864770 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743393 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182558 6.835405 4.137864 4.804424 22 C 6.631300 7.218491 1.368563 7.985200 8.492135 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714766 1.466507 9.230667 9.083090 25 C 4.525486 4.136474 7.346400 5.119520 4.767184 26 C 9.089890 9.062528 2.502921 10.450796 10.429980 27 C 8.090192 7.498799 2.474292 9.377732 8.863211 28 C 10.281856 10.051553 3.768555 11.632731 11.428961 29 C 9.405947 8.661327 3.750443 10.674922 10.012735 30 C 10.428280 9.876620 4.258809 11.739300 11.244489 31 C 11.771061 11.091119 5.685527 13.066033 12.446825 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629598 5.440120 5.704095 34 H 2.948157 4.200931 4.649681 4.234556 5.202914 35 H 4.558821 3.782808 4.044273 5.574248 4.941249 36 H 3.382798 2.935987 5.318166 4.157754 3.786402 37 H 4.561008 4.568263 4.300988 5.514452 5.516844 38 H 3.949658 2.843540 4.894629 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352334 4.695385 7.064578 4.016649 5.210429 43 H 7.543619 8.250129 2.210231 8.889183 9.512180 44 H 5.393103 4.649591 8.084457 5.858510 5.161940 45 H 9.206660 9.449143 2.733178 10.574468 10.794657 46 H 7.335914 6.550484 2.659926 8.574929 7.899368 47 H 11.206665 11.074414 4.641036 12.568245 12.452117 48 H 9.748086 8.748534 4.615037 10.958682 10.061759 21 22 23 24 25 21 C 0.000000 22 C 6.793687 0.000000 23 C 4.761517 8.800718 0.000000 24 C 7.894503 2.531961 9.737669 0.000000 25 C 2.087006 7.656729 5.202832 8.120732 0.000000 26 C 8.911780 3.018314 11.033242 1.399057 9.211058 27 C 8.137111 3.764816 9.690900 1.398694 8.027183 28 C 9.994377 4.398013 12.129390 2.417511 10.091074 29 C 9.307838 4.943788 10.916943 2.418221 9.018833 30 C 10.178144 5.202450 12.081174 2.792498 10.007171 31 C 11.433107 6.605730 13.345984 4.219235 11.120050 32 H 4.767448 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780550 6.088446 4.659890 3.879945 34 H 2.642439 4.405278 5.187707 5.935590 4.126641 35 H 6.315753 4.845787 5.702768 4.825108 6.493841 36 H 5.972676 5.788601 4.297499 6.343656 6.424695 37 H 6.863907 4.692887 5.909928 5.329656 7.510058 38 H 3.744497 5.590044 5.041202 5.597929 3.221769 39 H 4.668560 7.182808 3.363090 7.318377 4.214513 40 H 4.589345 8.502372 2.156370 9.958994 5.817362 41 H 5.635717 9.353861 2.136957 9.740491 5.275351 42 H 1.077117 6.821537 4.895523 8.236617 3.143421 43 H 7.509633 1.076279 9.768044 2.938032 8.440515 44 H 3.127857 8.504062 5.728022 8.730821 1.077052 45 H 9.002098 2.719902 11.277087 2.156547 9.519731 46 H 7.559070 4.026796 8.790255 2.139380 7.346966 47 H 10.826424 5.056087 13.115477 3.397032 10.980902 48 H 9.680227 5.882108 11.067732 3.398028 9.178472 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117860 8.060056 7.492225 8.367234 33 H 5.702425 5.011389 6.811498 6.242635 7.048883 34 H 6.925481 6.452546 8.162663 7.764521 8.537480 35 H 6.176656 4.575023 7.102052 5.756489 6.926053 36 H 7.653071 6.268400 8.693764 7.497675 8.629618 37 H 6.516312 5.460020 7.589792 6.700447 7.673653 38 H 6.892680 5.300982 7.758083 6.379137 7.537791 39 H 8.694729 6.924768 9.575931 7.995246 9.268744 40 H 11.122366 10.211556 12.352711 11.536052 12.546732 41 H 11.112850 9.387629 12.037053 10.457416 11.742805 42 H 9.188866 8.633467 10.350428 9.859338 10.659993 43 H 2.908906 4.307664 4.241892 5.305521 5.281800 44 H 9.823972 8.497696 10.602602 9.381547 10.402877 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.367000 3.319213 0.000000 34 H 9.907356 2.561733 1.772711 0.000000 35 H 8.161504 3.051414 4.244654 4.686011 0.000000 36 H 9.898735 2.502801 4.719377 4.513339 1.770776 37 H 8.971023 2.478403 4.894430 4.821806 1.768307 38 H 8.710410 4.021775 2.544114 3.481984 3.453649 39 H 10.415098 4.277510 4.487890 4.651843 3.448402 40 H 13.899914 4.516052 6.118431 4.701684 6.457452 41 H 12.880645 5.765108 6.551787 6.204419 5.487494 42 H 11.960987 4.685868 3.630722 2.540686 6.707729 43 H 6.614788 5.155000 4.595947 5.165224 5.903918 44 H 11.428414 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834746 5.860317 6.894714 6.662688 46 H 4.584829 5.545401 4.571851 5.994261 3.685900 47 H 2.667563 8.937712 7.673582 8.976316 8.129347 48 H 2.667334 8.014714 6.761080 8.326243 5.952540 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059920 4.607874 2.382196 0.000000 40 H 4.979656 6.182967 5.966928 4.938683 0.000000 41 H 4.435891 6.201009 4.706987 2.493517 4.286020 42 H 6.207203 6.988982 4.556907 5.337653 4.232767 43 H 6.830372 5.665981 6.565105 8.234288 9.340533 44 H 7.101960 8.264597 3.738745 4.570560 6.585054 45 H 7.988439 6.768056 7.382656 9.192947 11.158969 46 H 5.410734 4.805234 4.444042 5.922296 9.458639 47 H 9.688897 8.520367 8.766464 10.624758 13.251599 48 H 7.717760 7.077274 6.503419 7.978849 11.875537 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.392736 7.468038 0.000000 44 H 5.469945 4.156116 9.291509 0.000000 45 H 11.550851 9.159823 2.245325 10.209809 0.000000 46 H 8.376759 8.114758 4.776064 7.790089 4.281943 47 H 13.082097 11.137625 4.689752 11.500045 2.448497 48 H 10.400443 10.316903 6.323669 9.432975 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900274 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5088599246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4690427640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3318 2780. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000663 -0.000003263 -0.000002023 2 9 0.000000406 -0.000003370 -0.000000832 3 9 0.000000126 -0.000000038 -0.000000535 4 8 -0.000000238 0.000001371 0.000000635 5 7 -0.000000611 -0.000001709 0.000003012 6 7 0.000000276 0.000000147 -0.000001401 7 7 -0.000000832 -0.000000196 0.000003913 8 7 -0.000000987 -0.000002272 0.000005139 9 7 -0.000000410 0.000004895 0.000000388 10 6 0.000000028 -0.000000306 0.000000015 11 6 0.000000451 -0.000000622 -0.000001862 12 6 -0.000000167 -0.000001848 0.000001345 13 6 0.000000045 -0.000000235 -0.000000128 14 6 0.000000624 0.000001019 -0.000003111 15 6 0.000000470 -0.000001038 -0.000001739 16 6 0.000000242 -0.000001763 -0.000000552 17 6 -0.000000122 0.000001385 0.000000145 18 6 0.000000330 -0.000000650 -0.000001370 19 6 0.000000274 -0.000001746 -0.000000695 20 6 -0.000000099 0.000001476 0.000000012 21 6 -0.000000632 -0.000002910 0.000003674 22 6 0.000000526 -0.000002478 -0.000001627 23 6 0.000000085 -0.000000099 -0.000000410 24 6 0.000000208 0.000000529 -0.000000979 25 6 -0.000001094 -0.000000555 0.000005189 26 6 0.000000233 -0.000000168 -0.000001024 27 6 -0.000000022 0.000002373 -0.000000581 28 6 0.000000087 0.000000951 -0.000000687 29 6 -0.000000163 0.000003507 -0.000000213 30 6 -0.000000125 0.000002802 -0.000000290 31 6 -0.000000308 0.000003947 0.000000109 32 1 0.000000649 -0.000001827 -0.000002384 33 1 -0.000000257 -0.000001632 0.000001653 34 1 0.000000035 -0.000003179 0.000000781 35 1 0.000000425 0.000002202 -0.000002590 36 1 0.000000625 0.000001327 -0.000003197 37 1 0.000000937 0.000000723 -0.000004437 38 1 -0.000000515 0.000001435 0.000001903 39 1 -0.000000273 0.000002594 0.000000465 40 1 0.000000422 -0.000002970 -0.000001022 41 1 -0.000000232 0.000002736 0.000000230 42 1 -0.000000393 -0.000004220 0.000003055 43 1 0.000000600 -0.000003399 -0.000001686 44 1 -0.000001410 0.000000426 0.000006216 45 1 0.000000407 -0.000001589 -0.000001359 46 1 -0.000000077 0.000002905 -0.000000536 47 1 0.000000139 0.000000402 -0.000000718 48 1 -0.000000347 0.000004928 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000013 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= -3.41D-11 DEPred=-3.74D-12 R= 9.12D+00 Trust test= 9.12D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00100 0.00250 0.00349 0.00353 0.00630 Eigenvalues --- 0.00824 0.01006 0.01334 0.01449 0.01607 Eigenvalues --- 0.01765 0.01867 0.01952 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02206 0.02230 0.02234 Eigenvalues --- 0.02237 0.02245 0.02257 0.02275 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02549 0.02607 0.03282 0.03618 0.04033 Eigenvalues --- 0.04963 0.05207 0.05453 0.05534 0.05660 Eigenvalues --- 0.05689 0.05751 0.06009 0.06457 0.06612 Eigenvalues --- 0.07760 0.08253 0.08639 0.09330 0.12552 Eigenvalues --- 0.14859 0.15393 0.15554 0.15967 0.15987 Eigenvalues --- 0.15994 0.16002 0.16003 0.16003 0.16008 Eigenvalues --- 0.16023 0.16049 0.16081 0.16555 0.17394 Eigenvalues --- 0.18027 0.19887 0.20269 0.21915 0.22139 Eigenvalues --- 0.22716 0.22854 0.23122 0.23980 0.24069 Eigenvalues --- 0.24299 0.24650 0.24748 0.24980 0.25065 Eigenvalues --- 0.25237 0.25904 0.26578 0.26948 0.27623 Eigenvalues --- 0.28595 0.29449 0.29824 0.30424 0.31880 Eigenvalues --- 0.33238 0.33829 0.34435 0.34937 0.34993 Eigenvalues --- 0.35036 0.35169 0.35285 0.35466 0.35840 Eigenvalues --- 0.35933 0.35943 0.35972 0.36021 0.36063 Eigenvalues --- 0.36148 0.36332 0.36485 0.36570 0.36850 Eigenvalues --- 0.37587 0.41524 0.42386 0.42996 0.43343 Eigenvalues --- 0.43726 0.44990 0.45478 0.46323 0.46952 Eigenvalues --- 0.47212 0.47447 0.48041 0.48210 0.48434 Eigenvalues --- 0.48667 0.49746 0.50084 0.51176 0.52525 Eigenvalues --- 0.53511 0.53812 0.56055 0.57429 0.61531 Eigenvalues --- 0.65471 0.66777 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.24084303D-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= 1.00263849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003379 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 3.29451 0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 -0.00000 0.00000 0.00000 0.00000 3.23222 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 -0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 -0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07530 A40 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 A41 2.15975 0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 -0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A55 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21582 0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A58 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A59 2.25141 0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08427 A65 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10892 -0.00000 0.00000 -0.00000 -0.00000 2.10892 A73 2.07350 -0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 -0.00000 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-0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.931481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746125 -1.565473 2.600283 2 9 0 -3.557371 -0.953285 1.730702 3 9 0 -6.923472 -0.956980 -1.511516 4 8 0 -0.782675 0.321543 -1.211044 5 7 0 -2.189100 1.986016 0.814447 6 7 0 1.564801 -1.041875 0.234392 7 7 0 -1.981109 2.728936 -0.293621 8 7 0 -3.804562 3.455149 0.809595 9 7 0 8.665340 0.763684 -1.745526 10 6 0 -1.503735 -0.182157 -0.113745 11 6 0 -0.863231 -1.543677 0.272812 12 6 0 -1.379951 0.813903 1.058772 13 6 0 -2.968526 -0.394378 -0.486964 14 6 0 -0.774305 -2.471408 -0.935551 15 6 0 0.493058 -1.361759 0.887439 16 6 0 -3.929556 -0.772182 0.443538 17 6 0 -3.407220 -0.214719 -1.795967 18 6 0 2.657874 -0.933087 1.062687 19 6 0 -5.260600 -0.967900 0.134772 20 6 0 -4.734064 -0.400681 -2.159107 21 6 0 -3.284849 2.422217 1.448318 22 6 0 2.398486 -1.180486 2.383473 23 6 0 -5.637344 -0.774460 -1.182092 24 6 0 3.955100 -0.572922 0.481199 25 6 0 -2.974933 3.596993 -0.248574 26 6 0 5.120986 -0.531458 1.253435 27 6 0 4.035277 -0.262118 -0.880167 28 6 0 6.332766 -0.187357 0.687106 29 6 0 5.242386 0.082615 -1.458120 30 6 0 6.399847 0.122205 -0.675544 31 6 0 7.649632 0.476268 -1.265677 32 1 0 -1.516943 -1.985102 1.025722 33 1 0 -0.337427 1.115222 1.143670 34 1 0 -1.704084 0.377424 1.998309 35 1 0 -0.100705 -2.048371 -1.676387 36 1 0 -1.755745 -2.607441 -1.386679 37 1 0 -0.394034 -3.445204 -0.632489 38 1 0 -1.025537 1.257957 -1.301456 39 1 0 -2.679309 0.072145 -2.539907 40 1 0 -5.971865 -1.256575 0.892900 41 1 0 -5.067173 -0.260434 -3.176400 42 1 0 -3.652495 1.968832 2.353559 43 1 0 3.073160 -1.159030 3.221763 44 1 0 -3.096760 4.356189 -1.002776 45 1 0 5.086799 -0.774488 2.305842 46 1 0 3.134879 -0.294356 -1.474967 47 1 0 7.228219 -0.159006 1.290635 48 1 0 5.295544 0.321887 -2.510308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432947 0.000000 3 F 8.723524 4.673610 0.000000 4 O 4.519322 4.240046 6.279673 0.000000 5 N 4.941440 3.369151 6.040332 2.975082 0.000000 6 N 2.557700 5.336988 8.666382 3.075522 4.857608 7 N 5.852728 4.487898 6.284600 2.841382 1.350186 8 N 7.008706 4.510413 5.880649 4.799403 2.183596 9 N 9.328719 12.822902 15.685233 9.473445 11.219021 10 C 3.787002 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344648 2.384819 3.809203 12 C 3.543710 2.883678 6.361842 2.398171 1.445084 13 C 4.970029 2.361600 4.124055 2.411386 2.822668 14 C 3.954055 4.142349 6.359047 2.806517 4.993272 15 C 1.743381 4.157393 7.805366 2.977353 4.290326 16 C 5.209880 1.352076 3.580492 3.719777 3.282441 17 C 6.196920 3.606302 3.604982 2.741888 3.625094 18 C 2.533554 6.251074 9.921154 4.310606 5.663563 19 C 6.520474 2.334138 2.339984 4.850330 4.315286 20 C 7.351258 4.101291 2.349969 4.127215 4.584232 21 C 5.785970 3.398238 5.780931 4.212590 1.338929 22 C 1.710415 5.995828 10.105434 5.029555 5.790900 23 C 7.461952 3.583662 1.340134 4.976933 4.847348 24 C 3.971548 7.625165 11.066243 5.109820 6.664113 25 C 6.972325 4.996179 6.158300 4.057206 2.083937 26 C 4.692824 8.701701 12.365072 6.454028 7.743884 27 C 4.962941 8.058700 10.998891 4.864442 6.831448 28 C 6.063828 9.974495 13.459350 7.381833 8.795565 29 C 6.277196 9.416867 12.210312 6.034856 8.000905 30 C 6.748620 10.300140 13.393069 7.205214 8.914251 31 C 8.171460 11.688405 14.645477 8.433903 10.168918 32 H 2.788692 2.392695 6.060130 3.295889 4.033139 33 H 3.237581 3.871868 7.397298 2.524451 2.072525 34 H 3.184454 2.297188 6.429737 3.339471 2.055320 35 H 4.386367 4.975541 6.911474 2.509605 5.180919 36 H 4.820883 3.962342 5.426326 3.091385 5.112006 37 H 3.909497 4.669157 7.042550 3.830685 5.900342 38 H 5.131678 4.527003 6.303627 0.971611 2.522101 39 H 6.390379 4.478906 4.486603 2.329226 3.892929 40 H 6.938441 2.573651 2.603177 5.817622 4.982957 41 H 8.298652 5.180656 2.588989 4.749552 5.408946 42 H 5.648012 2.989275 5.847946 4.863725 2.123838 43 H 2.442648 6.799230 11.062433 6.058823 6.586188 44 H 7.925647 5.989539 6.567519 4.655828 3.121516 45 H 4.421968 8.665127 12.603655 6.929682 7.923594 46 H 4.891783 7.449611 10.080220 3.974445 6.227861 47 H 6.760982 10.823746 14.448501 8.406173 9.670252 48 H 7.097710 9.898805 12.326291 6.215532 8.357226 6 7 8 9 10 6 N 0.000000 7 N 5.203008 0.000000 8 N 7.027385 2.251544 0.000000 9 N 7.589320 10.923238 13.010423 0.000000 10 C 3.205655 2.955453 4.401858 10.342505 0.000000 11 C 2.479642 4.452608 5.824759 10.009560 1.553514 12 C 3.577021 2.420270 3.594024 10.429501 1.543455 13 C 4.635802 3.281382 4.147153 11.758909 1.526415 14 C 2.980562 5.376990 6.881283 10.011433 2.539311 15 C 1.295157 4.924448 6.455865 8.845124 2.526066 16 C 5.504947 4.074024 4.244990 12.875648 2.557988 17 C 5.433924 3.599436 4.518270 12.112247 2.540509 18 C 1.375761 6.063839 7.815609 6.845053 4.389405 19 C 6.826529 4.960361 4.705188 14.158592 3.846192 20 C 6.768726 4.566541 4.954249 13.456256 3.829658 21 C 6.082159 2.197309 1.320991 12.480321 3.520679 22 C 2.309284 6.452229 7.902152 7.752541 4.739207 23 C 7.344986 5.141130 5.021503 14.396184 4.310326 24 C 2.448338 6.836752 8.749031 5.378772 5.505046 25 C 6.508574 1.320317 1.352083 12.073295 4.057657 26 C 3.734358 7.966386 9.785471 4.820125 6.773339 27 C 2.820197 6.744430 8.839482 4.820644 5.592356 28 C 4.865043 8.864937 10.772571 3.501868 7.877318 29 C 4.201631 7.780614 9.917852 3.501867 6.883865 30 C 5.055762 8.785290 10.837163 2.586275 7.929366 31 C 6.448266 9.938338 12.015783 1.159537 9.249032 32 H 3.318588 4.917140 5.905611 10.904794 2.132878 33 H 3.016344 2.715063 4.196175 9.461547 2.150479 34 H 3.976358 3.295344 3.911194 11.031340 2.194093 35 H 2.727273 5.317012 7.084306 9.206301 2.809465 36 H 4.013090 5.451834 6.765816 10.958662 2.750613 37 H 3.219396 6.383858 7.831103 10.051162 3.485399 38 H 3.789183 2.023025 4.123975 9.713630 1.926982 39 H 5.191362 3.548496 4.891837 11.393433 2.707934 40 H 7.568425 5.763528 5.186953 15.009680 4.704455 41 H 7.498481 5.174026 5.593559 13.844787 4.699369 42 H 6.385562 3.221622 2.148508 13.037789 3.915548 43 H 3.348621 7.281472 8.626254 7.722906 5.746988 44 H 7.238773 2.096552 2.144189 12.320908 4.891287 45 H 4.094737 8.305811 9.959160 5.620099 7.045594 46 H 2.438408 6.058812 8.211811 5.637256 4.835519 47 H 5.828328 9.780685 11.619629 3.483525 8.844198 48 H 4.828216 7.978551 10.180915 3.483619 7.226878 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875938 3.848034 2.482100 0.000000 16 C 3.166497 3.065071 1.390017 3.839904 4.483767 17 C 3.538057 3.649303 1.392199 3.572842 4.871194 18 C 3.659906 4.399548 5.860717 4.259019 2.213798 19 C 4.437052 4.368986 2.443172 4.851079 5.816031 20 C 4.712113 4.804168 2.431712 4.632999 6.126003 21 C 4.793158 2.523303 3.431995 5.994433 5.376397 22 C 3.901999 4.473143 6.136952 4.769591 2.429328 23 C 5.049811 5.066533 2.783928 5.156506 6.496899 24 C 4.919563 5.542530 6.993269 5.289490 3.573938 25 C 5.581901 3.463916 3.998490 6.491547 6.156842 26 C 6.147932 6.641542 8.275747 6.580998 4.716045 27 C 5.192989 5.851666 7.016078 5.293024 4.108644 28 C 7.334414 7.786313 9.377384 7.639396 5.959996 29 C 6.551299 7.122140 8.281892 6.557186 5.490354 30 C 7.511780 8.000722 9.384499 7.633013 6.287704 31 C 8.883466 9.330082 10.682214 8.930873 7.696155 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168685 2.625032 34 H 2.715696 1.085498 2.893280 4.193789 3.014336 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163813 4.222209 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217735 2.427647 2.677465 3.755685 3.736349 39 H 3.717580 3.897310 2.125057 3.559868 4.885355 40 H 5.154131 5.039847 3.415765 5.642134 6.465780 41 H 5.587208 5.717210 3.413990 5.323394 6.974516 42 H 4.944413 2.859159 3.757811 6.230405 5.516153 43 H 4.933503 5.329277 7.130310 5.814515 3.485269 44 H 6.436163 4.443558 4.780209 7.212100 7.011036 45 H 6.334645 6.774734 8.534196 6.909320 4.843471 46 H 4.538768 5.294503 6.183664 4.506911 3.701288 47 H 8.271931 8.666078 10.353205 8.622267 6.853581 48 H 7.011177 7.585687 8.538256 6.864796 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618420 6.743391 0.000000 19 C 1.380334 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410193 4.182558 6.835403 4.137861 4.804424 22 C 6.631303 7.218493 1.368562 7.985202 8.492137 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887263 7.714761 1.466506 9.230663 9.083085 25 C 4.525485 4.136477 7.346397 5.119520 4.767187 26 C 9.089896 9.062532 2.502921 10.450801 10.429983 27 C 8.090175 7.498780 2.474292 9.377716 8.863194 28 C 10.281858 10.051554 3.768555 11.632733 11.428961 29 C 9.405929 8.661307 3.750443 10.674906 10.012717 30 C 10.428271 9.876610 4.258808 11.739291 11.244480 31 C 11.771051 11.091106 5.685526 13.066024 12.446813 32 H 2.762394 3.830057 4.305485 3.980385 4.796185 33 H 4.117750 4.453519 3.629595 5.440120 5.704096 34 H 2.948157 4.200932 4.649678 4.234557 5.202915 35 H 4.558821 3.782806 4.044273 5.574248 4.941246 36 H 3.382799 2.935985 5.318166 4.157754 3.786400 37 H 4.561009 4.568261 4.300989 5.514453 5.516841 38 H 3.949658 2.843542 4.894627 4.995293 4.152085 39 H 3.343195 1.079627 6.517262 3.859880 2.142567 40 H 2.146529 3.859128 8.637469 1.078883 3.402859 41 H 3.828840 2.159428 8.837345 3.391428 1.079591 42 H 3.352328 4.695383 7.064576 4.016643 5.210426 43 H 7.543621 8.250131 2.210231 8.889185 9.512182 44 H 5.393103 4.649595 8.084454 5.858511 5.161944 45 H 9.206674 9.449155 2.733178 10.574480 10.794667 46 H 7.335886 6.550453 2.659925 8.574905 7.899342 47 H 11.206672 11.074420 4.641036 12.568251 12.452121 48 H 9.748060 8.748505 4.615036 10.958658 10.061733 21 22 23 24 25 21 C 0.000000 22 C 6.793694 0.000000 23 C 4.761515 8.800719 0.000000 24 C 7.894494 2.531961 9.737665 0.000000 25 C 2.087006 7.656736 5.202835 8.120721 0.000000 26 C 8.911804 3.018316 11.033245 1.399057 9.211082 27 C 8.137060 3.764815 9.690884 1.398694 8.027122 28 C 9.994391 4.398014 12.129391 2.417510 10.091088 29 C 9.307785 4.943787 10.916926 2.418221 9.018768 30 C 10.178123 5.202449 12.081165 2.792498 10.007144 31 C 11.433082 6.605730 13.345974 4.219235 11.120017 32 H 4.767446 4.221548 4.828851 5.677500 5.908414 33 H 3.238571 3.780557 6.088446 4.659880 3.879944 34 H 2.642439 4.405283 5.187708 5.935582 4.126641 35 H 6.315751 4.845785 5.702767 4.825109 6.493841 36 H 5.972674 5.788599 4.297498 6.343657 6.424696 37 H 6.863906 4.692882 5.909927 5.329660 7.510058 38 H 3.744496 5.590049 5.041203 5.597921 3.221768 39 H 4.668561 7.182809 3.363090 7.318372 4.214517 40 H 4.589341 8.502374 2.156370 9.958991 5.817361 41 H 5.635718 9.353862 2.136957 9.740486 5.275356 42 H 1.077117 6.821544 4.895519 8.236609 3.143421 43 H 7.509642 1.076279 9.768045 2.938032 8.440523 44 H 3.127857 8.504068 5.728025 8.730810 1.077052 45 H 9.002153 2.719906 11.277097 2.156547 9.519790 46 H 7.558986 4.026793 8.790231 2.139380 7.346865 47 H 10.826458 5.056089 13.115482 3.397031 10.980938 48 H 9.680148 5.882106 11.067708 3.398027 9.178374 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799047 6.117861 8.060054 7.492226 8.367234 33 H 5.702445 5.011340 6.811509 6.242588 7.048864 34 H 6.925496 6.452511 8.162671 7.764487 8.537466 35 H 6.176644 4.575042 7.102043 5.756506 6.926056 36 H 7.653061 6.268415 8.693756 7.497689 8.629620 37 H 6.516294 5.460053 7.589779 6.700478 7.673661 38 H 6.892694 5.300939 7.758089 6.379094 7.537773 39 H 8.694733 6.924747 9.575931 7.995225 9.268733 40 H 11.122370 10.211542 12.352713 11.536037 12.546724 41 H 11.112852 9.387613 12.037052 10.457398 11.742794 42 H 9.188890 8.633421 10.350442 9.859291 10.659975 43 H 2.908910 4.307662 4.241895 5.305519 5.281800 44 H 9.823998 8.497631 10.602617 9.381478 10.402848 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366979 3.319213 0.000000 34 H 9.907339 2.561733 1.772711 0.000000 35 H 8.161507 3.051414 4.244653 4.686010 0.000000 36 H 9.898738 2.502801 4.719377 4.513340 1.770776 37 H 8.971033 2.478404 4.894429 4.821806 1.768307 38 H 8.710389 4.021775 2.544113 3.481984 3.453649 39 H 10.415084 4.277508 4.487890 4.651845 3.448399 40 H 13.899905 4.516052 6.118430 4.701684 6.457453 41 H 12.880633 5.765106 6.551788 6.204421 5.487491 42 H 11.960965 4.685865 3.630723 2.540686 6.707727 43 H 6.614788 5.155001 4.595955 5.165229 5.903915 44 H 11.428378 6.842704 4.767076 5.174614 7.102709 45 H 4.570367 6.834741 5.860365 6.894749 6.662666 46 H 4.584829 5.545404 4.571770 5.994205 3.685938 47 H 2.667563 8.937710 7.673608 8.976335 8.129332 48 H 2.667334 8.014717 6.761014 8.326194 5.952566 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059917 4.607871 2.382199 0.000000 40 H 4.979657 6.182968 5.966928 4.938683 0.000000 41 H 4.435888 6.201005 4.706989 2.493517 4.286020 42 H 6.207199 6.988980 4.556905 5.337652 4.232760 43 H 6.830370 5.665977 6.565110 8.234290 9.340535 44 H 7.101961 8.264598 3.738745 4.570565 6.585054 45 H 7.988418 6.768016 7.382688 9.192959 11.158981 46 H 5.410763 4.805293 4.443967 5.922263 9.458617 47 H 9.688883 8.520343 8.766482 10.624763 13.251606 48 H 7.717783 7.077322 6.503355 7.978817 11.875515 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392737 7.468047 0.000000 44 H 5.469952 4.156116 9.291517 0.000000 45 H 11.550860 9.159876 2.245334 10.209869 0.000000 46 H 8.376734 8.114682 4.776059 7.789984 4.281943 47 H 13.082100 11.137658 4.689757 11.500083 2.448498 48 H 10.400417 10.316833 6.323666 9.432869 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900268 0.0620535 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5093309363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4695137713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2487 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2777 2556. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000614 -0.000003279 -0.000002002 2 9 0.000000386 -0.000003370 -0.000000823 3 9 0.000000181 -0.000000030 -0.000000508 4 8 -0.000000213 0.000001321 0.000000653 5 7 -0.000000572 -0.000001789 0.000003107 6 7 0.000000304 0.000000181 -0.000001341 7 7 -0.000000764 -0.000000191 0.000003744 8 7 -0.000000918 -0.000002350 0.000005200 9 7 -0.000000464 0.000004887 0.000000407 10 6 0.000000087 -0.000000301 -0.000000021 11 6 0.000000405 -0.000000573 -0.000001818 12 6 -0.000000106 -0.000001874 0.000001347 13 6 0.000000052 -0.000000206 -0.000000155 14 6 0.000000647 0.000000978 -0.000003152 15 6 0.000000563 -0.000001026 -0.000001779 16 6 0.000000143 -0.000001804 -0.000000474 17 6 -0.000000154 0.000001402 0.000000100 18 6 0.000000235 -0.000000667 -0.000001456 19 6 0.000000333 -0.000001740 -0.000000671 20 6 -0.000000119 0.000001470 0.000000040 21 6 -0.000000764 -0.000002776 0.000003587 22 6 0.000000552 -0.000002478 -0.000001615 23 6 0.000000039 -0.000000093 -0.000000491 24 6 0.000000259 0.000000533 -0.000000940 25 6 -0.000001213 -0.000000520 0.000005306 26 6 0.000000183 -0.000000162 -0.000001015 27 6 -0.000000051 0.000002351 -0.000000632 28 6 0.000000042 0.000000929 -0.000000466 29 6 -0.000000305 0.000003457 -0.000000270 30 6 -0.000000193 0.000002808 -0.000000342 31 6 -0.000000058 0.000003995 0.000000009 32 1 0.000000665 -0.000001819 -0.000002390 33 1 -0.000000242 -0.000001623 0.000001675 34 1 0.000000017 -0.000003208 0.000000763 35 1 0.000000430 0.000002201 -0.000002594 36 1 0.000000635 0.000001333 -0.000003185 37 1 0.000000929 0.000000737 -0.000004437 38 1 -0.000000548 0.000001439 0.000001933 39 1 -0.000000263 0.000002602 0.000000474 40 1 0.000000416 -0.000002975 -0.000001023 41 1 -0.000000233 0.000002741 0.000000231 42 1 -0.000000372 -0.000004207 0.000003032 43 1 0.000000604 -0.000003386 -0.000001678 44 1 -0.000001387 0.000000408 0.000006217 45 1 0.000000420 -0.000001545 -0.000001378 46 1 -0.000000043 0.000002872 -0.000000526 47 1 0.000000172 0.000000445 -0.000000704 48 1 -0.000000328 0.000004901 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000051 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= 1.64D-11 DEPred=-5.93D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00108 0.00227 0.00334 0.00372 0.00618 Eigenvalues --- 0.00825 0.01005 0.01337 0.01446 0.01608 Eigenvalues --- 0.01759 0.01867 0.01953 0.02119 0.02124 Eigenvalues --- 0.02181 0.02189 0.02207 0.02229 0.02235 Eigenvalues --- 0.02238 0.02246 0.02257 0.02275 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02550 0.02608 0.03288 0.03614 0.04053 Eigenvalues --- 0.04961 0.05212 0.05462 0.05545 0.05665 Eigenvalues --- 0.05691 0.05752 0.06005 0.06457 0.06617 Eigenvalues --- 0.07752 0.08271 0.08638 0.09366 0.12521 Eigenvalues --- 0.14892 0.15404 0.15545 0.15948 0.15990 Eigenvalues --- 0.15996 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16023 0.16050 0.16084 0.16516 0.17404 Eigenvalues --- 0.18088 0.19980 0.20354 0.21961 0.22160 Eigenvalues --- 0.22850 0.22869 0.23109 0.24003 0.24045 Eigenvalues --- 0.24287 0.24666 0.24750 0.24979 0.25061 Eigenvalues --- 0.25243 0.25905 0.26543 0.26983 0.27717 Eigenvalues --- 0.28634 0.29451 0.29889 0.30545 0.32006 Eigenvalues --- 0.33241 0.33869 0.34478 0.34906 0.34990 Eigenvalues --- 0.35039 0.35145 0.35291 0.35432 0.35815 Eigenvalues --- 0.35934 0.35946 0.35976 0.36020 0.36063 Eigenvalues --- 0.36146 0.36339 0.36485 0.36563 0.36852 Eigenvalues --- 0.37683 0.41462 0.42377 0.43000 0.43392 Eigenvalues --- 0.43803 0.45030 0.45655 0.46338 0.46959 Eigenvalues --- 0.47243 0.47442 0.47999 0.48209 0.48442 Eigenvalues --- 0.48654 0.49751 0.50036 0.51145 0.52669 Eigenvalues --- 0.53502 0.53817 0.56082 0.57438 0.61697 Eigenvalues --- 0.65473 0.66841 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.77919745D-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: 0.24632 0.75368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002644 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23222 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 -0.00000 0.00000 -0.00000 2.55148 R8 2.73081 0.00000 -0.00000 0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.364494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565464 2.600278 2 9 0 -3.557371 -0.953299 1.730697 3 9 0 -6.923472 -0.956979 -1.511523 4 8 0 -0.782677 0.321555 -1.211040 5 7 0 -2.189108 1.986013 0.814459 6 7 0 1.564803 -1.041873 0.234386 7 7 0 -1.981121 2.728939 -0.293604 8 7 0 -3.804574 3.455142 0.809618 9 7 0 8.665353 0.763656 -1.745528 10 6 0 -1.503736 -0.182153 -0.113745 11 6 0 -0.863229 -1.543673 0.272805 12 6 0 -1.379956 0.813900 1.058778 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774301 -2.471397 -0.935563 15 6 0 0.493059 -1.361755 0.887433 16 6 0 -3.929557 -0.772188 0.443534 17 6 0 -3.407221 -0.214707 -1.795967 18 6 0 2.657876 -0.933082 1.062683 19 6 0 -5.260600 -0.967907 0.134766 20 6 0 -4.734064 -0.400670 -2.159109 21 6 0 -3.284858 2.422209 1.448335 22 6 0 2.398485 -1.180477 2.383469 23 6 0 -5.637344 -0.774458 -1.182097 24 6 0 3.955103 -0.572921 0.481196 25 6 0 -2.974946 3.596994 -0.248552 26 6 0 5.120981 -0.531414 1.253443 27 6 0 4.035292 -0.262166 -0.880181 28 6 0 6.332763 -0.187321 0.687114 29 6 0 5.242403 0.082559 -1.458134 30 6 0 6.399855 0.122191 -0.675547 31 6 0 7.649642 0.476247 -1.265679 32 1 0 -1.516939 -1.985104 1.025713 33 1 0 -0.337434 1.115223 1.143680 34 1 0 -1.704089 0.377415 1.998312 35 1 0 -0.100702 -2.048355 -1.676397 36 1 0 -1.755740 -2.607431 -1.386692 37 1 0 -0.394028 -3.445194 -0.632506 38 1 0 -1.025542 1.257969 -1.301448 39 1 0 -2.679310 0.072164 -2.539905 40 1 0 -5.971864 -1.256589 0.892891 41 1 0 -5.067173 -0.260416 -3.176401 42 1 0 -3.652501 1.968819 2.353574 43 1 0 3.073158 -1.159022 3.221760 44 1 0 -3.096776 4.356193 -1.002750 45 1 0 5.086784 -0.774402 2.305859 46 1 0 3.134901 -0.294437 -1.474990 47 1 0 7.228208 -0.158936 1.290652 48 1 0 5.295570 0.321792 -2.510330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519316 4.240047 6.279673 0.000000 5 N 4.941430 3.369153 6.040330 2.975083 0.000000 6 N 2.557700 5.336991 8.666384 3.075525 4.857616 7 N 5.852718 4.487899 6.284596 2.841382 1.350186 8 N 7.008695 4.510416 5.880649 4.799405 2.183596 9 N 9.328720 12.822912 15.685241 9.473458 11.219047 10 C 3.786996 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543701 2.883679 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142348 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290326 16 C 5.209877 1.352076 3.580492 3.719777 3.282441 17 C 6.196917 3.606302 3.604981 2.741888 3.625092 18 C 2.533555 6.251076 9.921155 4.310607 5.663566 19 C 6.520472 2.334137 2.339984 4.850330 4.315286 20 C 7.351256 4.101291 2.349969 4.127215 4.584230 21 C 5.785959 3.398241 5.780932 4.212592 1.338929 22 C 1.710414 5.995827 10.105433 5.029551 5.790895 23 C 7.461951 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625169 11.066246 5.109825 6.664123 25 C 6.972314 4.996180 6.158297 4.057207 2.083937 26 C 4.692824 8.701698 12.365070 6.454022 7.743872 27 C 4.962943 8.058714 10.998902 4.864465 6.831491 28 C 6.063828 9.974495 13.459351 7.381831 8.795561 29 C 6.277197 9.416882 12.210323 6.034879 8.000949 30 C 6.748620 10.300148 13.393076 7.205225 8.914272 31 C 8.171461 11.688414 14.645485 8.433915 10.168942 32 H 2.788692 2.392695 6.060132 3.295888 4.033139 33 H 3.237570 3.871869 7.397298 2.524451 2.072525 34 H 3.184444 2.297188 6.429736 3.339470 2.055320 35 H 4.386370 4.975540 6.911474 2.509605 5.180920 36 H 4.820886 3.962340 5.426326 3.091385 5.112005 37 H 3.909504 4.669155 7.042550 3.830685 5.900342 38 H 5.131670 4.527004 6.303626 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329226 3.892927 40 H 6.938439 2.573651 2.603177 5.817622 4.982957 41 H 8.298650 5.180656 2.588989 4.749552 5.408944 42 H 5.648001 2.989280 5.847950 4.863727 2.123838 43 H 2.442647 6.799229 11.062432 6.058819 6.586182 44 H 7.925636 5.989540 6.567514 4.655829 3.121516 45 H 4.421967 8.665116 12.603650 6.929667 7.923559 46 H 4.891786 7.449633 10.080236 3.974485 6.227929 47 H 6.760980 10.823742 14.448498 8.406166 9.670234 48 H 7.097712 9.898825 12.326307 6.215565 8.357289 6 7 8 9 10 6 N 0.000000 7 N 5.203016 0.000000 8 N 7.027393 2.251544 0.000000 9 N 7.589321 10.923270 13.010455 0.000000 10 C 3.205659 2.955453 4.401860 10.342517 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577028 2.420271 3.594024 10.429521 1.543455 13 C 4.635805 3.281380 4.147154 11.758919 1.526415 14 C 2.980559 5.376989 6.881285 10.011428 2.539311 15 C 1.295157 4.924448 6.455866 8.845125 2.526066 16 C 5.504949 4.074023 4.244992 12.875658 2.557989 17 C 5.433927 3.599432 4.518269 12.112258 2.540509 18 C 1.375761 6.063843 7.815613 6.845053 4.389407 19 C 6.826531 4.960359 4.705190 14.158601 3.846192 20 C 6.768729 4.566536 4.954249 13.456266 3.829658 21 C 6.082166 2.197309 1.320991 12.480348 3.520680 22 C 2.309284 6.452224 7.902146 7.752542 4.739204 23 C 7.344989 5.141126 5.021503 14.396193 4.310326 24 C 2.448338 6.836764 8.749042 5.378772 5.505050 25 C 6.508582 1.320317 1.352083 12.073330 4.057657 26 C 3.734359 7.966373 9.785455 4.820125 6.773334 27 C 2.820197 6.744479 8.839530 4.820644 5.592375 28 C 4.865044 8.864933 10.772564 3.501868 7.877317 29 C 4.201632 7.780665 9.917903 3.501867 6.883884 30 C 5.055763 8.785315 10.837188 2.586275 7.929376 31 C 6.448267 9.938367 12.015812 1.159537 9.249042 32 H 3.318587 4.917139 5.905612 10.904794 2.132878 33 H 3.016352 2.715064 4.196174 9.461569 2.150479 34 H 3.976364 3.295344 3.911193 11.031357 2.194093 35 H 2.727270 5.317012 7.084308 9.206296 2.809465 36 H 4.013088 5.451832 6.765817 10.958657 2.750613 37 H 3.219391 6.383858 7.831104 10.051151 3.485399 38 H 3.789189 2.023025 4.123976 9.713651 1.926982 39 H 5.191365 3.548491 4.891837 11.393445 2.707933 40 H 7.568427 5.763527 5.186955 15.009689 4.704455 41 H 7.498484 5.174020 5.593557 13.844797 4.699369 42 H 6.385569 3.221622 2.148508 13.037813 3.915550 43 H 3.348621 7.281467 8.626247 7.722906 5.746985 44 H 7.238780 2.096552 2.144189 12.320946 4.891287 45 H 4.094739 8.305774 9.959118 5.620099 7.045581 46 H 2.438407 6.058890 8.211886 5.637256 4.835551 47 H 5.828330 9.780666 11.619605 3.483526 8.844192 48 H 4.828216 7.978625 10.180990 3.483619 7.226905 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572843 4.871195 18 C 3.659906 4.399551 5.860718 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851079 5.816031 20 C 4.712114 4.804167 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431996 5.994434 5.376397 22 C 3.901999 4.473138 6.136951 4.769593 2.429327 23 C 5.049811 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542539 6.993273 5.289487 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156843 26 C 6.147934 6.641532 8.275744 6.581005 4.716045 27 C 5.192990 5.851700 7.016094 5.293010 4.108645 28 C 7.334415 7.786310 9.377384 7.639401 5.959997 29 C 6.551300 7.122173 8.281909 6.557172 5.490354 30 C 7.511782 8.000738 9.384507 7.633009 6.287705 31 C 8.883467 9.330100 10.682224 8.930868 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168686 2.625033 34 H 2.715695 1.085498 2.893280 4.193788 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755685 3.736349 39 H 3.717582 3.897309 2.125057 3.559870 4.885355 40 H 5.154132 5.039847 3.415765 5.642133 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974516 42 H 4.944414 2.859159 3.757815 6.230407 5.516154 43 H 4.933502 5.329272 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334647 6.774707 8.534186 6.909337 4.843472 46 H 4.538769 5.294556 6.183689 4.506883 3.701288 47 H 8.271933 8.666065 10.353201 8.622278 6.853582 48 H 7.011178 7.585734 8.538279 6.864775 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410195 4.182558 6.835407 4.137863 4.804424 22 C 6.631301 7.218491 1.368563 7.985201 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714765 1.466507 9.230667 9.083089 25 C 4.525485 4.136475 7.346401 5.119519 4.767184 26 C 9.089893 9.062529 2.502921 10.450798 10.429981 27 C 8.090189 7.498794 2.474292 9.377728 8.863207 28 C 10.281858 10.051554 3.768555 11.632733 11.428961 29 C 9.405944 8.661322 3.750443 10.674919 10.012731 30 C 10.428279 9.876618 4.258809 11.739299 11.244487 31 C 11.771060 11.091116 5.685527 13.066032 12.446822 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629599 5.440120 5.704095 34 H 2.948157 4.200931 4.649682 4.234557 5.202914 35 H 4.558820 3.782807 4.044272 5.574247 4.941247 36 H 3.382798 2.935987 5.318166 4.157753 3.786401 37 H 4.561008 4.568262 4.300987 5.514452 5.516843 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142567 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352332 4.695385 7.064579 4.016647 5.210428 43 H 7.543620 8.250129 2.210231 8.889184 9.512180 44 H 5.393102 4.649591 8.084458 5.858509 5.161940 45 H 9.206664 9.449146 2.733178 10.574472 10.794660 46 H 7.335908 6.550477 2.659925 8.574923 7.899362 47 H 11.206668 11.074416 4.641036 12.568247 12.452118 48 H 9.748081 8.748527 4.615037 10.958676 10.061753 21 22 23 24 25 21 C 0.000000 22 C 6.793689 0.000000 23 C 4.761516 8.800719 0.000000 24 C 7.894504 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202832 8.120733 0.000000 26 C 8.911789 3.018315 11.033243 1.399057 9.211068 27 C 8.137103 3.764816 9.690896 1.398694 8.027173 28 C 9.994385 4.398013 12.129391 2.417511 10.091083 29 C 9.307830 4.943788 10.916939 2.418221 9.018823 30 C 10.178144 5.202450 12.081172 2.792498 10.007171 31 C 11.433107 6.605730 13.345982 4.219235 11.120049 32 H 4.767447 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780551 6.088446 4.659891 3.879944 34 H 2.642439 4.405280 5.187707 5.935590 4.126641 35 H 6.315753 4.845787 5.702767 4.825107 6.493842 36 H 5.972675 5.788600 4.297498 6.343655 6.424695 37 H 6.863907 4.692886 5.909927 5.329655 7.510058 38 H 3.744498 5.590044 5.041202 5.597929 3.221769 39 H 4.668560 7.182807 3.363090 7.318375 4.214514 40 H 4.589344 8.502374 2.156370 9.958994 5.817361 41 H 5.635717 9.353861 2.136957 9.740490 5.275351 42 H 1.077117 6.821539 4.895522 8.236618 3.143421 43 H 7.509635 1.076279 9.768044 2.938032 8.440516 44 H 3.127857 8.504063 5.728021 8.730822 1.077052 45 H 9.002114 2.719903 11.277090 2.156547 9.519749 46 H 7.559054 4.026795 8.790249 2.139380 7.346946 47 H 10.826437 5.056088 13.115479 3.397032 10.980916 48 H 9.680213 5.882107 11.067727 3.398028 9.178454 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702433 5.011381 6.811504 6.242628 7.048883 34 H 6.925487 6.452540 8.162668 7.764516 8.537480 35 H 6.176652 4.575026 7.102049 5.756492 6.926052 36 H 7.653068 6.268402 8.693761 7.497677 8.629617 37 H 6.516306 5.460026 7.589786 6.700452 7.673652 38 H 6.892685 5.300974 7.758086 6.379129 7.537789 39 H 8.694730 6.924763 9.575930 7.995241 9.268742 40 H 11.122368 10.211554 12.352713 11.536049 12.546731 41 H 11.112850 9.387625 12.037053 10.457411 11.742802 42 H 9.188875 8.633459 10.350436 9.859331 10.659993 43 H 2.908907 4.307664 4.241893 5.305521 5.281800 44 H 9.823982 8.497685 10.602611 9.381537 10.402876 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152009 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367000 3.319213 0.000000 34 H 9.907356 2.561732 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513338 1.770776 37 H 8.971023 2.478404 4.894430 4.821806 1.768307 38 H 8.710408 4.021775 2.544114 3.481984 3.453650 39 H 10.415095 4.277510 4.487890 4.651844 3.448401 40 H 13.899913 4.516053 6.118431 4.701684 6.457452 41 H 12.880642 5.765108 6.551787 6.204420 5.487493 42 H 11.960987 4.685866 3.630722 2.540686 6.707729 43 H 6.614788 5.155000 4.595949 5.165226 5.903917 44 H 11.428413 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834745 5.860331 6.894725 6.662682 46 H 4.584829 5.545402 4.571835 5.994250 3.685907 47 H 2.667563 8.937711 7.673592 8.976324 8.129342 48 H 2.667334 8.014715 6.761069 8.326234 5.952545 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059920 4.607873 2.382196 0.000000 40 H 4.979656 6.182967 5.966928 4.938683 0.000000 41 H 4.435890 6.201008 4.706987 2.493517 4.286020 42 H 6.207201 6.988981 4.556907 5.337653 4.232765 43 H 6.830372 5.665981 6.565105 8.234288 9.340534 44 H 7.101960 8.264598 3.738745 4.570561 6.585052 45 H 7.988433 6.768045 7.382664 9.192950 11.158973 46 H 5.410740 4.805246 4.444026 5.922288 9.458634 47 H 9.688892 8.520359 8.766470 10.624759 13.251602 48 H 7.717764 7.077283 6.503406 7.978841 11.875533 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.392736 7.468040 0.000000 44 H 5.469946 4.156116 9.291511 0.000000 45 H 11.550853 9.159838 2.245327 10.209827 0.000000 46 H 8.376752 8.114743 4.776063 7.790068 4.281943 47 H 13.082097 11.137638 4.689753 11.500060 2.448498 48 H 10.400436 10.316891 6.323668 9.432956 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900273 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089133383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4690961762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000684 -0.000003252 -0.000002053 2 9 0.000000400 -0.000003374 -0.000000842 3 9 0.000000102 -0.000000041 -0.000000541 4 8 -0.000000236 0.000001405 0.000000627 5 7 -0.000000413 -0.000001763 0.000002838 6 7 0.000000350 0.000000155 -0.000001422 7 7 -0.000000967 -0.000000252 0.000004131 8 7 -0.000001049 -0.000002046 0.000004979 9 7 -0.000000401 0.000004905 0.000000384 10 6 -0.000000010 -0.000000292 0.000000039 11 6 0.000000443 -0.000000606 -0.000001846 12 6 -0.000000221 -0.000001748 0.000001355 13 6 0.000000019 -0.000000250 -0.000000153 14 6 0.000000616 0.000000999 -0.000003097 15 6 0.000000374 -0.000001076 -0.000001692 16 6 0.000000269 -0.000001759 -0.000000565 17 6 -0.000000103 0.000001380 0.000000183 18 6 0.000000395 -0.000000628 -0.000001261 19 6 0.000000278 -0.000001745 -0.000000685 20 6 -0.000000096 0.000001477 0.000000008 21 6 -0.000000506 -0.000003022 0.000003656 22 6 0.000000539 -0.000002484 -0.000001715 23 6 0.000000107 -0.000000095 -0.000000407 24 6 0.000000143 0.000000512 -0.000000981 25 6 -0.000001091 -0.000000584 0.000005185 26 6 0.000000252 -0.000000163 -0.000001058 27 6 -0.000000034 0.000002371 -0.000000556 28 6 0.000000098 0.000000945 -0.000000670 29 6 -0.000000203 0.000003506 -0.000000234 30 6 -0.000000134 0.000002783 -0.000000216 31 6 -0.000000264 0.000003956 0.000000082 32 1 0.000000657 -0.000001823 -0.000002394 33 1 -0.000000273 -0.000001645 0.000001655 34 1 0.000000042 -0.000003189 0.000000784 35 1 0.000000442 0.000002212 -0.000002610 36 1 0.000000622 0.000001328 -0.000003199 37 1 0.000000940 0.000000719 -0.000004439 38 1 -0.000000508 0.000001412 0.000001900 39 1 -0.000000281 0.000002592 0.000000466 40 1 0.000000417 -0.000002970 -0.000001019 41 1 -0.000000235 0.000002737 0.000000227 42 1 -0.000000442 -0.000004257 0.000003152 43 1 0.000000588 -0.000003398 -0.000001703 44 1 -0.000001417 0.000000414 0.000006241 45 1 0.000000405 -0.000001588 -0.000001344 46 1 -0.000000071 0.000002905 -0.000000545 47 1 0.000000119 0.000000407 -0.000000731 48 1 -0.000000344 0.000004931 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001834 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 0.000000024 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= -2.18D-11 DEPred=-2.36D-11 R= 9.23D-01 Trust test= 9.23D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00101 0.00253 0.00348 0.00353 0.00634 Eigenvalues --- 0.00826 0.01008 0.01335 0.01453 0.01607 Eigenvalues --- 0.01766 0.01868 0.01954 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02205 0.02230 0.02234 Eigenvalues --- 0.02238 0.02245 0.02257 0.02277 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02550 0.02609 0.03284 0.03622 0.04031 Eigenvalues --- 0.04962 0.05205 0.05457 0.05539 0.05660 Eigenvalues --- 0.05692 0.05752 0.06013 0.06460 0.06616 Eigenvalues --- 0.07760 0.08242 0.08641 0.09329 0.12556 Eigenvalues --- 0.14826 0.15383 0.15556 0.15966 0.15988 Eigenvalues --- 0.15995 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16024 0.16050 0.16082 0.16560 0.17407 Eigenvalues --- 0.18012 0.19904 0.20330 0.21907 0.22136 Eigenvalues --- 0.22673 0.22855 0.23124 0.23963 0.24061 Eigenvalues --- 0.24308 0.24652 0.24750 0.24984 0.25068 Eigenvalues --- 0.25237 0.25904 0.26582 0.26948 0.27598 Eigenvalues --- 0.28610 0.29455 0.29824 0.30451 0.31861 Eigenvalues --- 0.33243 0.33871 0.34416 0.34937 0.34993 Eigenvalues --- 0.35038 0.35168 0.35293 0.35477 0.35842 Eigenvalues --- 0.35935 0.35941 0.35974 0.36019 0.36065 Eigenvalues --- 0.36149 0.36324 0.36485 0.36562 0.36857 Eigenvalues --- 0.37601 0.41489 0.42387 0.43002 0.43355 Eigenvalues --- 0.43722 0.44978 0.45445 0.46339 0.46967 Eigenvalues --- 0.47233 0.47444 0.48061 0.48206 0.48434 Eigenvalues --- 0.48670 0.49740 0.50142 0.51201 0.52490 Eigenvalues --- 0.53528 0.53816 0.56089 0.57416 0.61500 Eigenvalues --- 0.65467 0.66736 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.56560611D-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: 0.77103 0.22897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000658 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 0.00000 2.60845 R30 2.62323 0.00000 -0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 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0.00000 0.00253 D80 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D81 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D82 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D83 3.13584 -0.00000 -0.00000 0.00000 0.00000 3.13584 D84 -0.00569 -0.00000 0.00000 0.00000 0.00000 -0.00569 D85 0.00364 -0.00000 -0.00000 -0.00000 -0.00000 0.00364 D86 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13920 D87 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.06753 0.00000 0.00001 -0.00000 0.00001 -3.06752 D90 0.07378 0.00000 0.00001 -0.00000 0.00001 0.07379 D91 0.07627 0.00000 0.00001 -0.00000 0.00001 0.07628 D92 -3.06560 0.00000 0.00001 -0.00000 0.00001 -3.06559 D93 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D95 -0.00263 -0.00000 -0.00000 0.00000 0.00000 -0.00263 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 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-0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 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=-1.983036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565468 2.600279 2 9 0 -3.557372 -0.953296 1.730698 3 9 0 -6.923472 -0.956978 -1.511521 4 8 0 -0.782677 0.321551 -1.211041 5 7 0 -2.189106 1.986014 0.814456 6 7 0 1.564803 -1.041873 0.234387 7 7 0 -1.981117 2.728937 -0.293609 8 7 0 -3.804569 3.455145 0.809612 9 7 0 8.665349 0.763665 -1.745527 10 6 0 -1.503736 -0.182154 -0.113745 11 6 0 -0.863230 -1.543674 0.272806 12 6 0 -1.379955 0.813900 1.058777 13 6 0 -2.968527 -0.394377 -0.486965 14 6 0 -0.774302 -2.471400 -0.935560 15 6 0 0.493059 -1.361756 0.887434 16 6 0 -3.929557 -0.772186 0.443535 17 6 0 -3.407221 -0.214710 -1.795967 18 6 0 2.657875 -0.933084 1.062684 19 6 0 -5.260601 -0.967905 0.134767 20 6 0 -4.734064 -0.400672 -2.159108 21 6 0 -3.284854 2.422212 1.448331 22 6 0 2.398485 -1.180481 2.383470 23 6 0 -5.637344 -0.774458 -1.182096 24 6 0 3.955102 -0.572921 0.481196 25 6 0 -2.974941 3.596994 -0.248558 26 6 0 5.120982 -0.531424 1.253441 27 6 0 4.035288 -0.262155 -0.880177 28 6 0 6.332763 -0.187329 0.687112 29 6 0 5.242398 0.082573 -1.458130 30 6 0 6.399852 0.122195 -0.675546 31 6 0 7.649639 0.476254 -1.265678 32 1 0 -1.516940 -1.985104 1.025715 33 1 0 -0.337432 1.115222 1.143678 34 1 0 -1.704088 0.377417 1.998311 35 1 0 -0.100702 -2.048359 -1.676394 36 1 0 -1.755741 -2.607434 -1.386689 37 1 0 -0.394030 -3.445197 -0.632502 38 1 0 -1.025541 1.257966 -1.301450 39 1 0 -2.679310 0.072159 -2.539905 40 1 0 -5.971865 -1.256585 0.892893 41 1 0 -5.067173 -0.260420 -3.176401 42 1 0 -3.652498 1.968824 2.353571 43 1 0 3.073159 -1.159025 3.221761 44 1 0 -3.096770 4.356192 -1.002758 45 1 0 5.086788 -0.774422 2.305855 46 1 0 3.134895 -0.294418 -1.474984 47 1 0 7.228210 -0.158951 1.290648 48 1 0 5.295563 0.321815 -2.510325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432945 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519318 4.240047 6.279673 0.000000 5 N 4.941433 3.369153 6.040331 2.975082 0.000000 6 N 2.557700 5.336990 8.666384 3.075524 4.857613 7 N 5.852721 4.487899 6.284597 2.841381 1.350186 8 N 7.008698 4.510416 5.880650 4.799404 2.183596 9 N 9.328720 12.822909 15.685239 9.473454 11.219039 10 C 3.786998 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344649 2.384818 3.809203 12 C 3.543703 2.883679 6.361841 2.398171 1.445084 13 C 4.970026 2.361600 4.124055 2.411386 2.822667 14 C 3.954057 4.142348 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290326 16 C 5.209878 1.352076 3.580492 3.719777 3.282441 17 C 6.196918 3.606302 3.604982 2.741888 3.625093 18 C 2.533554 6.251075 9.921155 4.310607 5.663565 19 C 6.520473 2.334137 2.339984 4.850330 4.315286 20 C 7.351257 4.101291 2.349969 4.127215 4.584230 21 C 5.785962 3.398242 5.780933 4.212591 1.338929 22 C 1.710414 5.995828 10.105434 5.029552 5.790896 23 C 7.461951 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625168 11.066245 5.109823 6.664120 25 C 6.972317 4.996180 6.158298 4.057206 2.083937 26 C 4.692824 8.701699 12.365071 6.454023 7.743873 27 C 4.962942 8.058711 10.998899 4.864459 6.831480 28 C 6.063828 9.974495 13.459351 7.381831 8.795560 29 C 6.277197 9.416879 12.210320 6.034873 8.000937 30 C 6.748620 10.300145 13.393074 7.205222 8.914265 31 C 8.171461 11.688412 14.645483 8.433912 10.168935 32 H 2.788692 2.392695 6.060132 3.295888 4.033139 33 H 3.237572 3.871869 7.397298 2.524451 2.072525 34 H 3.184448 2.297188 6.429736 3.339470 2.055320 35 H 4.386369 4.975541 6.911475 2.509605 5.180920 36 H 4.820885 3.962341 5.426327 3.091385 5.112006 37 H 3.909502 4.669156 7.042551 3.830685 5.900342 38 H 5.131672 4.527004 6.303626 0.971611 2.522101 39 H 6.390377 4.478907 4.486603 2.329226 3.892927 40 H 6.938440 2.573651 2.603177 5.817622 4.982958 41 H 8.298651 5.180656 2.588989 4.749552 5.408944 42 H 5.648005 2.989281 5.847950 4.863727 2.123838 43 H 2.442647 6.799230 11.062432 6.058820 6.586183 44 H 7.925639 5.989540 6.567516 4.655828 3.121516 45 H 4.421967 8.665119 12.603651 6.929670 7.923566 46 H 4.891785 7.449628 10.080232 3.974475 6.227912 47 H 6.760981 10.823743 14.448499 8.406167 9.670236 48 H 7.097711 9.898820 12.326303 6.215556 8.357272 6 7 8 9 10 6 N 0.000000 7 N 5.203013 0.000000 8 N 7.027390 2.251544 0.000000 9 N 7.589321 10.923260 13.010444 0.000000 10 C 3.205658 2.955452 4.401860 10.342513 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577026 2.420270 3.594024 10.429515 1.543455 13 C 4.635804 3.281380 4.147155 11.758916 1.526415 14 C 2.980560 5.376989 6.881285 10.011429 2.539311 15 C 1.295157 4.924448 6.455866 8.845125 2.526066 16 C 5.504949 4.074023 4.244993 12.875655 2.557989 17 C 5.433927 3.599432 4.518270 12.112255 2.540509 18 C 1.375761 6.063842 7.815611 6.845053 4.389406 19 C 6.826531 4.960359 4.705190 14.158599 3.846192 20 C 6.768728 4.566537 4.954249 13.456263 3.829658 21 C 6.082164 2.197309 1.320991 12.480340 3.520680 22 C 2.309284 6.452226 7.902147 7.752542 4.739205 23 C 7.344988 5.141126 5.021504 14.396191 4.310326 24 C 2.448338 6.836760 8.749038 5.378772 5.505049 25 C 6.508579 1.320317 1.352083 12.073319 4.057657 26 C 3.734359 7.966375 9.785457 4.820125 6.773335 27 C 2.820197 6.744466 8.839517 4.820644 5.592370 28 C 4.865044 8.864933 10.772564 3.501868 7.877317 29 C 4.201631 7.780651 9.917889 3.501867 6.883879 30 C 5.055763 8.785308 10.837180 2.586275 7.929373 31 C 6.448267 9.938359 12.015802 1.159537 9.249039 32 H 3.318587 4.917139 5.905612 10.904794 2.132878 33 H 3.016349 2.715064 4.196175 9.461562 2.150479 34 H 3.976363 3.295344 3.911193 11.031353 2.194093 35 H 2.727271 5.317012 7.084308 9.206298 2.809465 36 H 4.013089 5.451832 6.765818 10.958659 2.750613 37 H 3.219393 6.383857 7.831104 10.051154 3.485399 38 H 3.789187 2.023024 4.123976 9.713645 1.926982 39 H 5.191364 3.548491 4.891837 11.393441 2.707933 40 H 7.568427 5.763527 5.186956 15.009687 4.704455 41 H 7.498483 5.174021 5.593558 13.844794 4.699369 42 H 6.385567 3.221622 2.148508 13.037805 3.915550 43 H 3.348621 7.281468 8.626249 7.722906 5.746985 44 H 7.238777 2.096552 2.144189 12.320934 4.891287 45 H 4.094739 8.305782 9.959127 5.620099 7.045584 46 H 2.438407 6.058870 8.211867 5.637256 4.835543 47 H 5.828329 9.780669 11.619609 3.483526 8.844193 48 H 4.828216 7.978606 10.180970 3.483619 7.226898 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839904 4.483767 17 C 3.538058 3.649302 1.392199 3.572843 4.871195 18 C 3.659906 4.399550 5.860718 4.259019 2.213798 19 C 4.437052 4.368986 2.443172 4.851079 5.816031 20 C 4.712114 4.804167 2.431713 4.633001 6.126003 21 C 4.793159 2.523303 3.431996 5.994434 5.376397 22 C 3.901999 4.473140 6.136951 4.769593 2.429328 23 C 5.049811 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542536 6.993272 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147933 6.641534 8.275744 6.581004 4.716045 27 C 5.192990 5.851691 7.016090 5.293013 4.108645 28 C 7.334415 7.786310 9.377384 7.639400 5.959996 29 C 6.551299 7.122165 8.281904 6.557175 5.490354 30 C 7.511781 8.000733 9.384505 7.633010 6.287705 31 C 8.883467 9.330095 10.682221 8.930870 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625032 34 H 2.715695 1.085498 2.893280 4.193789 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717581 3.897309 2.125057 3.559870 4.885355 40 H 5.154132 5.039847 3.415765 5.642134 6.465781 41 H 5.587210 5.717209 3.413990 5.323396 6.974516 42 H 4.944415 2.859159 3.757815 6.230408 5.516154 43 H 4.933502 5.329274 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334646 6.774713 8.534188 6.909333 4.843472 46 H 4.538768 5.294543 6.183683 4.506890 3.701288 47 H 8.271933 8.666067 10.353202 8.622275 6.853582 48 H 7.011177 7.585722 8.538273 6.864780 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410195 4.182559 6.835405 4.137863 4.804425 22 C 6.631302 7.218492 1.368562 7.985202 8.492136 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887266 7.714764 1.466507 9.230666 9.083088 25 C 4.525486 4.136475 7.346399 5.119520 4.767185 26 C 9.089893 9.062529 2.502921 10.450799 10.429982 27 C 8.090185 7.498790 2.474292 9.377725 8.863204 28 C 10.281858 10.051553 3.768555 11.632733 11.428961 29 C 9.405940 8.661318 3.750443 10.674915 10.012727 30 C 10.428277 9.876616 4.258809 11.739297 11.244485 31 C 11.771058 11.091113 5.685526 13.066030 12.446820 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629597 5.440120 5.704095 34 H 2.948157 4.200931 4.649681 4.234556 5.202914 35 H 4.558821 3.782808 4.044272 5.574248 4.941248 36 H 3.382799 2.935987 5.318166 4.157754 3.786401 37 H 4.561008 4.568262 4.300988 5.514452 5.516843 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517262 3.859879 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352332 4.695385 7.064578 4.016648 5.210429 43 H 7.543620 8.250130 2.210231 8.889184 9.512181 44 H 5.393103 4.649592 8.084456 5.858509 5.161941 45 H 9.206666 9.449148 2.733178 10.574474 10.794661 46 H 7.335902 6.550471 2.659925 8.574919 7.899357 47 H 11.206669 11.074417 4.641036 12.568248 12.452119 48 H 9.748075 8.748521 4.615037 10.958672 10.061748 21 22 23 24 25 21 C 0.000000 22 C 6.793690 0.000000 23 C 4.761517 8.800719 0.000000 24 C 7.894500 2.531961 9.737668 0.000000 25 C 2.087006 7.656732 5.202833 8.120728 0.000000 26 C 8.911791 3.018315 11.033244 1.399057 9.211070 27 C 8.137091 3.764816 9.690893 1.398694 8.027159 28 C 9.994385 4.398014 12.129391 2.417510 10.091082 29 C 9.307818 4.943788 10.916936 2.418221 9.018808 30 C 10.178137 5.202450 12.081170 2.792498 10.007162 31 C 11.433099 6.605730 13.345980 4.219235 11.120039 32 H 4.767447 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780552 6.088446 4.659888 3.879945 34 H 2.642439 4.405281 5.187707 5.935588 4.126641 35 H 6.315753 4.845786 5.702767 4.825107 6.493841 36 H 5.972676 5.788600 4.297499 6.343656 6.424695 37 H 6.863907 4.692885 5.909928 5.329657 7.510058 38 H 3.744497 5.590046 5.041202 5.597926 3.221769 39 H 4.668561 7.182808 3.363090 7.318374 4.214514 40 H 4.589344 8.502374 2.156370 9.958993 5.817361 41 H 5.635718 9.353862 2.136957 9.740489 5.275352 42 H 1.077117 6.821540 4.895523 8.236615 3.143421 43 H 7.509637 1.076279 9.768045 2.938032 8.440518 44 H 3.127857 8.504064 5.728022 8.730818 1.077052 45 H 9.002122 2.719904 11.277092 2.156547 9.519757 46 H 7.559036 4.026794 8.790244 2.139380 7.346925 47 H 10.826440 5.056088 13.115479 3.397032 10.980919 48 H 9.680196 5.882107 11.067722 3.398028 9.178433 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702435 5.011370 6.811504 6.242618 7.048877 34 H 6.925489 6.452533 8.162669 7.764509 8.537476 35 H 6.176650 4.575030 7.102047 5.756495 6.926053 36 H 7.653066 6.268405 8.693760 7.497680 8.629618 37 H 6.516303 5.460033 7.589785 6.700459 7.673655 38 H 6.892686 5.300965 7.758086 6.379119 7.537785 39 H 8.694731 6.924759 9.575930 7.995237 9.268739 40 H 11.122369 10.211551 12.352713 11.536046 12.546729 41 H 11.112850 9.387622 12.037052 10.457407 11.742800 42 H 9.188877 8.633449 10.350436 9.859320 10.659987 43 H 2.908908 4.307663 4.241893 5.305520 5.281800 44 H 9.823984 8.497670 10.602610 9.381520 10.402867 45 H 1.080645 3.393947 2.125432 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152009 48 H 3.863215 2.141658 3.399797 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366993 3.319213 0.000000 34 H 9.907351 2.561732 1.772711 0.000000 35 H 8.161504 3.051414 4.244654 4.686011 0.000000 36 H 9.898735 2.502801 4.719377 4.513339 1.770776 37 H 8.971026 2.478404 4.894429 4.821806 1.768307 38 H 8.710402 4.021775 2.544115 3.481984 3.453649 39 H 10.415092 4.277509 4.487890 4.651844 3.448401 40 H 13.899911 4.516053 6.118431 4.701684 6.457452 41 H 12.880639 5.765108 6.551788 6.204420 5.487493 42 H 11.960980 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155001 4.595950 5.165227 5.903917 44 H 11.428402 6.842704 4.767077 5.174614 7.102710 45 H 4.570367 6.834744 5.860338 6.894731 6.662678 46 H 4.584829 5.545402 4.571819 5.994239 3.685915 47 H 2.667563 8.937711 7.673595 8.976326 8.129340 48 H 2.667334 8.014715 6.761055 8.326224 5.952550 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059919 4.607873 2.382197 0.000000 40 H 4.979657 6.182968 5.966927 4.938683 0.000000 41 H 4.435890 6.201008 4.706987 2.493517 4.286020 42 H 6.207202 6.988982 4.556907 5.337653 4.232765 43 H 6.830371 5.665979 6.565106 8.234289 9.340535 44 H 7.101960 8.264597 3.738745 4.570561 6.585053 45 H 7.988430 6.768038 7.382670 9.192952 11.158975 46 H 5.410745 4.805258 4.444012 5.922281 9.458630 47 H 9.688890 8.520356 8.766473 10.624759 13.251603 48 H 7.717769 7.077293 6.503393 7.978835 11.875528 41 42 43 44 45 41 H 0.000000 42 H 6.127922 0.000000 43 H 10.392736 7.468042 0.000000 44 H 5.469947 4.156116 9.291512 0.000000 45 H 11.550855 9.159846 2.245329 10.209835 0.000000 46 H 8.376748 8.114727 4.776062 7.790046 4.281943 47 H 13.082098 11.137641 4.689754 11.500063 2.448498 48 H 10.400431 10.316876 6.323668 9.432933 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900271 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5090061726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691890111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1299 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 2 cycles NFock= 2 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 0.000000730 -0.000003236 -0.000002068 2 9 0.000000398 -0.000003377 -0.000000852 3 9 0.000000072 -0.000000048 -0.000000550 4 8 -0.000000265 0.000001433 0.000000628 5 7 -0.000000355 -0.000001613 0.000002578 6 7 0.000000397 0.000000172 -0.000001501 7 7 -0.000001080 -0.000000353 0.000004373 8 7 -0.000001221 -0.000001890 0.000004946 9 7 -0.000000454 0.000004870 0.000000416 10 6 -0.000000049 -0.000000265 0.000000063 11 6 0.000000449 -0.000000601 -0.000001866 12 6 -0.000000296 -0.000001642 0.000001371 13 6 -0.000000010 -0.000000278 -0.000000193 14 6 0.000000611 0.000000990 -0.000003109 15 6 0.000000275 -0.000001110 -0.000001612 16 6 0.000000341 -0.000001740 -0.000000604 17 6 -0.000000060 0.000001383 0.000000265 18 6 0.000000487 -0.000000638 -0.000001132 19 6 0.000000276 -0.000001761 -0.000000662 20 6 -0.000000078 0.000001488 -0.000000008 21 6 -0.000000335 -0.000003254 0.000003738 22 6 0.000000512 -0.000002463 -0.000001774 23 6 0.000000112 -0.000000094 -0.000000408 24 6 0.000000119 0.000000510 -0.000000969 25 6 -0.000000894 -0.000000666 0.000005107 26 6 0.000000193 -0.000000130 -0.000001081 27 6 -0.000000063 0.000002320 -0.000000500 28 6 0.000000063 0.000000939 -0.000000511 29 6 -0.000000326 0.000003467 -0.000000339 30 6 -0.000000209 0.000002748 -0.000000140 31 6 0.000000021 0.000004053 -0.000000067 32 1 0.000000668 -0.000001829 -0.000002395 33 1 -0.000000289 -0.000001664 0.000001658 34 1 0.000000056 -0.000003192 0.000000773 35 1 0.000000441 0.000002214 -0.000002610 36 1 0.000000626 0.000001329 -0.000003197 37 1 0.000000943 0.000000714 -0.000004437 38 1 -0.000000489 0.000001395 0.000001895 39 1 -0.000000296 0.000002595 0.000000468 40 1 0.000000411 -0.000002977 -0.000001018 41 1 -0.000000242 0.000002740 0.000000224 42 1 -0.000000485 -0.000004258 0.000003190 43 1 0.000000564 -0.000003400 -0.000001729 44 1 -0.000001443 0.000000442 0.000006238 45 1 0.000000407 -0.000001551 -0.000001353 46 1 -0.000000060 0.000002879 -0.000000563 47 1 0.000000139 0.000000442 -0.000000733 48 1 -0.000000316 0.000004905 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000061 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= 4.91D-11 DEPred=-1.98D-12 R=-2.48D+01 Trust test=-2.48D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00098 0.00218 0.00338 0.00388 0.00618 Eigenvalues --- 0.00833 0.01006 0.01335 0.01446 0.01607 Eigenvalues --- 0.01767 0.01867 0.01953 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02207 0.02229 0.02235 Eigenvalues --- 0.02237 0.02246 0.02257 0.02276 0.02286 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02550 0.02610 0.03288 0.03615 0.04057 Eigenvalues --- 0.04961 0.05209 0.05463 0.05553 0.05669 Eigenvalues --- 0.05693 0.05753 0.06006 0.06462 0.06621 Eigenvalues --- 0.07759 0.08289 0.08633 0.09378 0.12549 Eigenvalues --- 0.14904 0.15392 0.15553 0.15929 0.15987 Eigenvalues --- 0.15995 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16024 0.16051 0.16086 0.16505 0.17418 Eigenvalues --- 0.18089 0.19965 0.20360 0.21985 0.22171 Eigenvalues --- 0.22858 0.22880 0.23124 0.24006 0.24054 Eigenvalues --- 0.24290 0.24653 0.24755 0.24988 0.25061 Eigenvalues --- 0.25231 0.25901 0.26535 0.27001 0.27742 Eigenvalues --- 0.28654 0.29428 0.29898 0.30595 0.32039 Eigenvalues --- 0.33224 0.33918 0.34477 0.34940 0.35000 Eigenvalues --- 0.35034 0.35171 0.35300 0.35503 0.35828 Eigenvalues --- 0.35939 0.35943 0.35983 0.36019 0.36070 Eigenvalues --- 0.36149 0.36331 0.36470 0.36545 0.36892 Eigenvalues --- 0.37748 0.41391 0.42375 0.43011 0.43426 Eigenvalues --- 0.43833 0.45013 0.45631 0.46426 0.46912 Eigenvalues --- 0.47224 0.47431 0.47990 0.48173 0.48406 Eigenvalues --- 0.48701 0.49580 0.50196 0.51247 0.52808 Eigenvalues --- 0.53560 0.53850 0.56116 0.57452 0.61795 Eigenvalues --- 0.65470 0.66872 1.28402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.25583260D-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: 0.22674 0.77326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 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 3.29451 -0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 -0.00000 -0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 -0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 -0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 -0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 -0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 -0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 -0.00000 0.00000 -0.00000 2.61404 R35 2.03879 0.00000 -0.00000 0.00000 0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 0.00000 -0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 0.00000 2.64383 R41 2.64315 0.00000 -0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 -0.00000 0.00000 2.03533 R43 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 -0.00000 0.00000 0.00000 2.04212 R45 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 -0.00000 0.00000 -0.00000 2.04015 R47 2.64369 0.00000 -0.00000 0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 0.00000 -0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 -0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 -0.00000 0.00000 0.00000 1.56019 A2 1.86465 0.00000 -0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A4 1.91275 0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 -0.00000 -0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 -0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 -0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 -0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 0.00000 -0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 -0.00000 0.00000 -0.00000 1.93096 A15 1.93885 0.00000 -0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 -0.00000 0.00000 0.00000 1.94811 A17 1.85399 -0.00000 -0.00000 0.00000 0.00000 1.85399 A18 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 -0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 -0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 -0.00000 0.00000 0.00000 1.88104 A24 1.89094 -0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 0.00000 -0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 -0.00000 -0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 -0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 -0.00000 -0.00000 0.00000 -0.00000 1.93002 A32 1.92174 0.00000 -0.00000 0.00000 0.00000 1.92174 A33 1.90166 -0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 -0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 0.00000 -0.00000 0.00000 1.89498 A36 1.98683 -0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 -0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 -0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 0.00000 -0.00000 0.00000 0.00000 2.15975 A42 2.12924 0.00000 -0.00000 0.00000 0.00000 2.12924 A43 2.05978 0.00000 -0.00000 0.00000 0.00000 2.05978 A44 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 -0.00000 -0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 -0.00000 0.00000 -0.00000 0.00000 2.07545 A47 2.20772 0.00000 -0.00000 0.00000 0.00000 2.20772 A48 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 -0.00000 0.00000 0.00000 2.11352 A50 2.12565 0.00000 -0.00000 0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 0.00000 -0.00000 0.00000 0.00000 2.12237 A53 2.09393 -0.00000 -0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 -0.00000 -0.00000 0.00000 -0.00000 1.92603 A55 2.14132 0.00000 -0.00000 0.00000 0.00000 2.14132 A56 2.21582 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A57 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 -0.00000 0.00000 -0.00000 0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 -0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 -0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 -0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 0.00000 -0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 -0.00000 0.00000 0.00000 2.12314 A68 2.15624 -0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A70 2.09962 -0.00000 0.00000 -0.00000 0.00000 2.09962 A71 2.07501 -0.00000 -0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 0.00000 0.00000 0.00000 0.00000 2.10892 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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=-5.516066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565464 2.600278 2 9 0 -3.557372 -0.953300 1.730697 3 9 0 -6.923471 -0.956980 -1.511523 4 8 0 -0.782677 0.321555 -1.211039 5 7 0 -2.189108 1.986014 0.814459 6 7 0 1.564803 -1.041873 0.234387 7 7 0 -1.981119 2.728939 -0.293605 8 7 0 -3.804573 3.455144 0.809615 9 7 0 8.665352 0.763657 -1.745529 10 6 0 -1.503737 -0.182153 -0.113744 11 6 0 -0.863230 -1.543673 0.272806 12 6 0 -1.379957 0.813901 1.058779 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774301 -2.471397 -0.935562 15 6 0 0.493059 -1.361755 0.887434 16 6 0 -3.929557 -0.772189 0.443534 17 6 0 -3.407221 -0.214707 -1.795966 18 6 0 2.657876 -0.933082 1.062684 19 6 0 -5.260600 -0.967908 0.134765 20 6 0 -4.734064 -0.400670 -2.159109 21 6 0 -3.284858 2.422210 1.448333 22 6 0 2.398485 -1.180478 2.383469 23 6 0 -5.637343 -0.774459 -1.182097 24 6 0 3.955103 -0.572921 0.481196 25 6 0 -2.974944 3.596995 -0.248554 26 6 0 5.120981 -0.531417 1.253442 27 6 0 4.035290 -0.262163 -0.880180 28 6 0 6.332763 -0.187324 0.687113 29 6 0 5.242402 0.082562 -1.458133 30 6 0 6.399854 0.122192 -0.675547 31 6 0 7.649641 0.476248 -1.265680 32 1 0 -1.516939 -1.985104 1.025714 33 1 0 -0.337434 1.115222 1.143681 34 1 0 -1.704091 0.377416 1.998313 35 1 0 -0.100702 -2.048355 -1.676396 36 1 0 -1.755740 -2.607431 -1.386690 37 1 0 -0.394028 -3.445195 -0.632505 38 1 0 -1.025542 1.257969 -1.301447 39 1 0 -2.679310 0.072164 -2.539904 40 1 0 -5.971864 -1.256591 0.892891 41 1 0 -5.067173 -0.260416 -3.176401 42 1 0 -3.652503 1.968820 2.353572 43 1 0 3.073159 -1.159022 3.221760 44 1 0 -3.096772 4.356193 -1.002753 45 1 0 5.086786 -0.774408 2.305858 46 1 0 3.134899 -0.294432 -1.474988 47 1 0 7.228209 -0.158941 1.290650 48 1 0 5.295568 0.321798 -2.510329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432945 0.000000 3 F 8.723524 4.673610 0.000000 4 O 4.519316 4.240047 6.279673 0.000000 5 N 4.941431 3.369155 6.040331 2.975082 0.000000 6 N 2.557700 5.336991 8.666384 3.075525 4.857616 7 N 5.852718 4.487901 6.284598 2.841381 1.350186 8 N 7.008696 4.510419 5.880650 4.799404 2.183596 9 N 9.328720 12.822912 15.685240 9.473457 11.219046 10 C 3.786997 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344649 2.384818 3.809203 12 C 3.543702 2.883679 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142347 6.359047 2.806517 4.993272 15 C 1.743381 4.157393 7.805368 2.977352 4.290326 16 C 5.209878 1.352076 3.580492 3.719777 3.282442 17 C 6.196918 3.606302 3.604982 2.741888 3.625092 18 C 2.533554 6.251076 9.921155 4.310607 5.663567 19 C 6.520473 2.334137 2.339984 4.850330 4.315287 20 C 7.351257 4.101291 2.349969 4.127215 4.584230 21 C 5.785961 3.398244 5.780932 4.212591 1.338929 22 C 1.710414 5.995828 10.105434 5.029551 5.790896 23 C 7.461951 3.583662 1.340134 4.976934 4.847347 24 C 3.971548 7.625170 11.066246 5.109824 6.664123 25 C 6.972315 4.996182 6.158299 4.057205 2.083937 26 C 4.692824 8.701699 12.365071 6.454022 7.743873 27 C 4.962942 8.058714 10.998901 4.864463 6.831489 28 C 6.063828 9.974495 13.459351 7.381831 8.795562 29 C 6.277197 9.416882 12.210322 6.034877 8.000946 30 C 6.748620 10.300148 13.393075 7.205224 8.914271 31 C 8.171461 11.688414 14.645484 8.433914 10.168941 32 H 2.788693 2.392694 6.060132 3.295888 4.033139 33 H 3.237569 3.871869 7.397298 2.524452 2.072525 34 H 3.184447 2.297188 6.429735 3.339470 2.055320 35 H 4.386370 4.975539 6.911473 2.509605 5.180919 36 H 4.820886 3.962339 5.426326 3.091386 5.112005 37 H 3.909504 4.669155 7.042550 3.830685 5.900342 38 H 5.131670 4.527004 6.303626 0.971611 2.522100 39 H 6.390376 4.478907 4.486603 2.329226 3.892926 40 H 6.938440 2.573651 2.603177 5.817622 4.982959 41 H 8.298651 5.180656 2.588989 4.749552 5.408943 42 H 5.648004 2.989283 5.847949 4.863726 2.123838 43 H 2.442647 6.799230 11.062432 6.058819 6.586183 44 H 7.925637 5.989542 6.567517 4.655827 3.121516 45 H 4.421967 8.665118 12.603650 6.929667 7.923562 46 H 4.891785 7.449632 10.080234 3.974482 6.227925 47 H 6.760981 10.823743 14.448498 8.406166 9.670235 48 H 7.097711 9.898824 12.326305 6.215562 8.357285 6 7 8 9 10 6 N 0.000000 7 N 5.203014 0.000000 8 N 7.027392 2.251544 0.000000 9 N 7.589321 10.923267 13.010453 0.000000 10 C 3.205659 2.955452 4.401859 10.342516 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577028 2.420270 3.594024 10.429521 1.543455 13 C 4.635805 3.281380 4.147155 11.758919 1.526415 14 C 2.980559 5.376989 6.881284 10.011427 2.539311 15 C 1.295157 4.924447 6.455866 8.845125 2.526066 16 C 5.504949 4.074025 4.244994 12.875657 2.557989 17 C 5.433927 3.599432 4.518268 12.112257 2.540509 18 C 1.375761 6.063842 7.815613 6.845053 4.389407 19 C 6.826531 4.960361 4.705192 14.158601 3.846192 20 C 6.768729 4.566537 4.954248 13.456264 3.829658 21 C 6.082167 2.197309 1.320991 12.480347 3.520679 22 C 2.309284 6.452224 7.902147 7.752542 4.739205 23 C 7.344988 5.141127 5.021504 14.396192 4.310326 24 C 2.448338 6.836762 8.749042 5.378773 5.505050 25 C 6.508581 1.320317 1.352083 12.073326 4.057657 26 C 3.734359 7.966373 9.785457 4.820125 6.773335 27 C 2.820197 6.744475 8.839527 4.820644 5.592374 28 C 4.865044 8.864932 10.772565 3.501868 7.877317 29 C 4.201631 7.780661 9.917900 3.501867 6.883882 30 C 5.055763 8.785313 10.837186 2.586275 7.929375 31 C 6.448267 9.938365 12.015810 1.159537 9.249042 32 H 3.318587 4.917140 5.905612 10.904794 2.132879 33 H 3.016353 2.715064 4.196175 9.461569 2.150479 34 H 3.976366 3.295344 3.911194 11.031359 2.194093 35 H 2.727270 5.317012 7.084307 9.206296 2.809465 36 H 4.013088 5.451832 6.765817 10.958657 2.750613 37 H 3.219391 6.383857 7.831104 10.051150 3.485399 38 H 3.789188 2.023024 4.123975 9.713649 1.926982 39 H 5.191365 3.548490 4.891835 11.393443 2.707934 40 H 7.568427 5.763529 5.186958 15.009689 4.704455 41 H 7.498484 5.174020 5.593556 13.844795 4.699369 42 H 6.385570 3.221622 2.148508 13.037814 3.915550 43 H 3.348621 7.281467 8.626249 7.722906 5.746985 44 H 7.238779 2.096552 2.144189 12.320941 4.891287 45 H 4.094739 8.305776 9.959122 5.620099 7.045582 46 H 2.438407 6.058884 8.211881 5.637256 4.835549 47 H 5.828330 9.780666 11.619607 3.483526 8.844192 48 H 4.828216 7.978619 10.180985 3.483619 7.226903 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839903 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399552 5.860719 4.259018 2.213798 19 C 4.437052 4.368986 2.443172 4.851078 5.816031 20 C 4.712114 4.804166 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431996 5.994434 5.376398 22 C 3.901999 4.473140 6.136951 4.769593 2.429328 23 C 5.049811 5.066532 2.783928 5.156506 6.496900 24 C 4.919564 5.542539 6.993273 5.289487 3.573938 25 C 5.581901 3.463916 3.998490 6.491547 6.156842 26 C 6.147934 6.641534 8.275744 6.581004 4.716045 27 C 5.192990 5.851699 7.016093 5.293010 4.108645 28 C 7.334415 7.786311 9.377384 7.639400 5.959997 29 C 6.551299 7.122172 8.281907 6.557172 5.490354 30 C 7.511782 8.000738 9.384507 7.633008 6.287705 31 C 8.883467 9.330100 10.682223 8.930868 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625033 34 H 2.715696 1.085498 2.893279 4.193789 3.014338 35 H 2.153030 4.160551 3.517785 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677465 3.755685 3.736349 39 H 3.717582 3.897308 2.125057 3.559870 4.885355 40 H 5.154131 5.039848 3.415765 5.642132 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757814 6.230407 5.516156 43 H 4.933502 5.329273 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212099 7.011036 45 H 6.334647 6.774710 8.534187 6.909335 4.843473 46 H 4.538768 5.294554 6.183687 4.506884 3.701288 47 H 8.271933 8.666067 10.353201 8.622276 6.853582 48 H 7.011177 7.585732 8.538277 6.864775 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182557 6.835407 4.137864 4.804423 22 C 6.631302 7.218492 1.368562 7.985202 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714765 1.466507 9.230667 9.083088 25 C 4.525487 4.136474 7.346400 5.119521 4.767184 26 C 9.089893 9.062529 2.502921 10.450799 10.429981 27 C 8.090188 7.498793 2.474292 9.377727 8.863206 28 C 10.281858 10.051553 3.768555 11.632733 11.428961 29 C 9.405943 8.661321 3.750443 10.674918 10.012729 30 C 10.428278 9.876617 4.258809 11.739298 11.244486 31 C 11.771060 11.091115 5.685527 13.066031 12.446821 32 H 2.762394 3.830059 4.305484 3.980386 4.796188 33 H 4.117751 4.453519 3.629600 5.440120 5.704095 34 H 2.948156 4.200930 4.649684 4.234556 5.202913 35 H 4.558819 3.782807 4.044272 5.574246 4.941247 36 H 3.382797 2.935987 5.318166 4.157752 3.786401 37 H 4.561007 4.568263 4.300987 5.514452 5.516843 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142566 40 H 2.146529 3.859128 8.637471 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352333 4.695383 7.064581 4.016647 5.210427 43 H 7.543621 8.250129 2.210231 8.889185 9.512180 44 H 5.393105 4.649591 8.084456 5.858512 5.161940 45 H 9.206666 9.449147 2.733178 10.574473 10.794660 46 H 7.335906 6.550474 2.659925 8.574922 7.899360 47 H 11.206669 11.074416 4.641036 12.568248 12.452118 48 H 9.748079 8.748525 4.615037 10.958675 10.061751 21 22 23 24 25 21 C 0.000000 22 C 6.793691 0.000000 23 C 4.761516 8.800719 0.000000 24 C 7.894504 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202834 8.120731 0.000000 26 C 8.911792 3.018315 11.033244 1.399057 9.211068 27 C 8.137101 3.764816 9.690895 1.398694 8.027168 28 C 9.994386 4.398013 12.129391 2.417511 10.091082 29 C 9.307828 4.943788 10.916938 2.418221 9.018818 30 C 10.178143 5.202450 12.081171 2.792498 10.007168 31 C 11.433106 6.605730 13.345981 4.219235 11.120045 32 H 4.767448 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780552 6.088446 4.659892 3.879944 34 H 2.642439 4.405282 5.187706 5.935592 4.126641 35 H 6.315752 4.845787 5.702766 4.825107 6.493840 36 H 5.972675 5.788600 4.297498 6.343655 6.424695 37 H 6.863907 4.692885 5.909927 5.329655 7.510058 38 H 3.744496 5.590044 5.041202 5.597928 3.221768 39 H 4.668559 7.182808 3.363090 7.318375 4.214512 40 H 4.589345 8.502374 2.156370 9.958994 5.817364 41 H 5.635716 9.353862 2.136957 9.740489 5.275351 42 H 1.077117 6.821542 4.895521 8.236620 3.143421 43 H 7.509637 1.076279 9.768045 2.938032 8.440517 44 H 3.127857 8.504063 5.728024 8.730820 1.077052 45 H 9.002118 2.719903 11.277091 2.156547 9.519751 46 H 7.559049 4.026795 8.790247 2.139380 7.346939 47 H 10.826439 5.056088 13.115479 3.397032 10.980916 48 H 9.680209 5.882107 11.067725 3.398028 9.178448 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702435 5.011380 6.811506 6.242627 7.048883 34 H 6.925490 6.452540 8.162671 7.764516 8.537481 35 H 6.176651 4.575027 7.102048 5.756492 6.926052 36 H 7.653067 6.268403 8.693761 7.497677 8.629617 37 H 6.516304 5.460027 7.589785 6.700453 7.673652 38 H 6.892685 5.300971 7.758086 6.379126 7.537788 39 H 8.694730 6.924761 9.575930 7.995239 9.268740 40 H 11.122369 10.211553 12.352714 11.536048 12.546731 41 H 11.112850 9.387623 12.037052 10.457409 11.742800 42 H 9.188879 8.633458 10.350438 9.859330 10.659994 43 H 2.908907 4.307664 4.241893 5.305521 5.281800 44 H 9.823982 8.497680 10.602610 9.381531 10.402872 45 H 1.080645 3.393947 2.125432 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399797 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367000 3.319212 0.000000 34 H 9.907357 2.561732 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513338 1.770776 37 H 8.971022 2.478404 4.894430 4.821806 1.768307 38 H 8.710406 4.021775 2.544115 3.481984 3.453649 39 H 10.415093 4.277510 4.487890 4.651843 3.448401 40 H 13.899913 4.516053 6.118431 4.701683 6.457451 41 H 12.880640 5.765109 6.551787 6.204419 5.487492 42 H 11.960987 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155001 4.595949 5.165228 5.903917 44 H 11.428408 6.842704 4.767076 5.174614 7.102708 45 H 4.570367 6.834745 5.860334 6.894729 6.662680 46 H 4.584829 5.545402 4.571832 5.994249 3.685909 47 H 2.667563 8.937711 7.673595 8.976327 8.129341 48 H 2.667334 8.014715 6.761067 8.326234 5.952545 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934689 4.792290 0.000000 39 H 3.059921 4.607874 2.382196 0.000000 40 H 4.979654 6.182966 5.966928 4.938683 0.000000 41 H 4.435891 6.201008 4.706987 2.493517 4.286020 42 H 6.207201 6.988982 4.556906 5.337651 4.232766 43 H 6.830372 5.665980 6.565104 8.234288 9.340535 44 H 7.101960 8.264597 3.738744 4.570560 6.585056 45 H 7.988432 6.768042 7.382666 9.192950 11.158975 46 H 5.410741 4.805248 4.444022 5.922285 9.458633 47 H 9.688891 8.520357 8.766471 10.624759 13.251603 48 H 7.717765 7.077285 6.503402 7.978839 11.875531 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392736 7.468043 0.000000 44 H 5.469946 4.156116 9.291510 0.000000 45 H 11.550854 9.159844 2.245328 10.209828 0.000000 46 H 8.376750 8.114740 4.776063 7.790061 4.281943 47 H 13.082097 11.137642 4.689754 11.500060 2.448498 48 H 10.400433 10.316888 6.323668 9.432948 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5088863009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4690691402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 808 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000632 -0.000003274 -0.000001996 2 9 0.000000410 -0.000003370 -0.000000816 3 9 0.000000158 -0.000000033 -0.000000524 4 8 -0.000000226 0.000001340 0.000000632 5 7 -0.000000667 -0.000001724 0.000003103 6 7 0.000000243 0.000000139 -0.000001379 7 7 -0.000000746 -0.000000158 0.000003772 8 7 -0.000000872 -0.000002382 0.000005174 9 7 -0.000000400 0.000004902 0.000000383 10 6 0.000000073 -0.000000319 -0.000000014 11 6 0.000000457 -0.000000622 -0.000001846 12 6 -0.000000140 -0.000001893 0.000001332 13 6 0.000000067 -0.000000217 -0.000000110 14 6 0.000000632 0.000001018 -0.000003117 15 6 0.000000557 -0.000001011 -0.000001774 16 6 0.000000189 -0.000001776 -0.000000523 17 6 -0.000000151 0.000001387 0.000000096 18 6 0.000000259 -0.000000648 -0.000001450 19 6 0.000000280 -0.000001741 -0.000000705 20 6 -0.000000110 0.000001471 0.000000024 21 6 -0.000000760 -0.000002811 0.000003689 22 6 0.000000524 -0.000002487 -0.000001592 23 6 0.000000068 -0.000000098 -0.000000424 24 6 0.000000228 0.000000536 -0.000000992 25 6 -0.000001198 -0.000000517 0.000005241 26 6 0.000000249 -0.000000167 -0.000001011 27 6 -0.000000007 0.000002380 -0.000000618 28 6 0.000000093 0.000000968 -0.000000741 29 6 -0.000000121 0.000003501 -0.000000168 30 6 -0.000000097 0.000002816 -0.000000329 31 6 -0.000000403 0.000003916 0.000000158 32 1 0.000000643 -0.000001830 -0.000002381 33 1 -0.000000240 -0.000001625 0.000001654 34 1 0.000000026 -0.000003183 0.000000785 35 1 0.000000422 0.000002201 -0.000002583 36 1 0.000000621 0.000001327 -0.000003197 37 1 0.000000933 0.000000730 -0.000004437 38 1 -0.000000529 0.000001448 0.000001915 39 1 -0.000000262 0.000002597 0.000000464 40 1 0.000000426 -0.000002968 -0.000001025 41 1 -0.000000229 0.000002736 0.000000235 42 1 -0.000000365 -0.000004207 0.000003012 43 1 0.000000618 -0.000003400 -0.000001663 44 1 -0.000001394 0.000000408 0.000006218 45 1 0.000000401 -0.000001582 -0.000001351 46 1 -0.000000076 0.000002893 -0.000000526 47 1 0.000000136 0.000000410 -0.000000710 48 1 -0.000000353 0.000004916 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001834 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 0.000000025 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= -1.09D-11 DEPred=-5.52D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00102 0.00247 0.00346 0.00353 0.00635 Eigenvalues --- 0.00817 0.01006 0.01336 0.01450 0.01608 Eigenvalues --- 0.01763 0.01868 0.01954 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02204 0.02229 0.02234 Eigenvalues --- 0.02238 0.02245 0.02257 0.02277 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02550 0.02610 0.03284 0.03620 0.04018 Eigenvalues --- 0.04959 0.05208 0.05461 0.05548 0.05658 Eigenvalues --- 0.05694 0.05752 0.06013 0.06468 0.06619 Eigenvalues --- 0.07768 0.08232 0.08647 0.09308 0.12530 Eigenvalues --- 0.14739 0.15371 0.15552 0.15961 0.15987 Eigenvalues --- 0.15994 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16051 0.16081 0.16550 0.17407 Eigenvalues --- 0.18006 0.19937 0.20281 0.21879 0.22135 Eigenvalues --- 0.22646 0.22854 0.23131 0.23958 0.24078 Eigenvalues --- 0.24293 0.24671 0.24750 0.24978 0.25070 Eigenvalues --- 0.25239 0.25907 0.26583 0.26939 0.27584 Eigenvalues --- 0.28597 0.29455 0.29774 0.30414 0.31803 Eigenvalues --- 0.33252 0.33894 0.34394 0.34942 0.34996 Eigenvalues --- 0.35040 0.35192 0.35301 0.35489 0.35846 Eigenvalues --- 0.35931 0.35944 0.35971 0.36019 0.36063 Eigenvalues --- 0.36148 0.36345 0.36484 0.36564 0.36904 Eigenvalues --- 0.37531 0.41502 0.42422 0.43004 0.43282 Eigenvalues --- 0.43721 0.44987 0.45399 0.46340 0.46978 Eigenvalues --- 0.47225 0.47458 0.48054 0.48206 0.48426 Eigenvalues --- 0.48684 0.49788 0.50173 0.51201 0.52743 Eigenvalues --- 0.53520 0.53844 0.56070 0.57420 0.61454 Eigenvalues --- 0.65465 0.66629 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.98139676D-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: 0.94351 0.05649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000258 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 3.29451 0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.681186D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565468 2.600277 2 9 0 -3.557371 -0.953296 1.730698 3 9 0 -6.923472 -0.956978 -1.511520 4 8 0 -0.782677 0.321552 -1.211042 5 7 0 -2.189106 1.986013 0.814457 6 7 0 1.564803 -1.041873 0.234386 7 7 0 -1.981119 2.728938 -0.293607 8 7 0 -3.804569 3.455144 0.809616 9 7 0 8.665351 0.763662 -1.745526 10 6 0 -1.503736 -0.182154 -0.113746 11 6 0 -0.863230 -1.543674 0.272805 12 6 0 -1.379955 0.813900 1.058777 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774302 -2.471399 -0.935563 15 6 0 0.493059 -1.361757 0.887433 16 6 0 -3.929557 -0.772186 0.443535 17 6 0 -3.407222 -0.214709 -1.795967 18 6 0 2.657875 -0.933083 1.062683 19 6 0 -5.260600 -0.967905 0.134767 20 6 0 -4.734065 -0.400671 -2.159108 21 6 0 -3.284854 2.422210 1.448334 22 6 0 2.398485 -1.180481 2.383469 23 6 0 -5.637344 -0.774457 -1.182095 24 6 0 3.955102 -0.572921 0.481196 25 6 0 -2.974943 3.596994 -0.248555 26 6 0 5.120980 -0.531417 1.253443 27 6 0 4.035290 -0.262162 -0.880179 28 6 0 6.332762 -0.187322 0.687114 29 6 0 5.242401 0.082565 -1.458132 30 6 0 6.399853 0.122194 -0.675546 31 6 0 7.649640 0.476252 -1.265678 32 1 0 -1.516940 -1.985104 1.025713 33 1 0 -0.337432 1.115221 1.143677 34 1 0 -1.704087 0.377416 1.998311 35 1 0 -0.100702 -2.048357 -1.676396 36 1 0 -1.755741 -2.607432 -1.386691 37 1 0 -0.394030 -3.445197 -0.632505 38 1 0 -1.025542 1.257967 -1.301450 39 1 0 -2.679311 0.072161 -2.539906 40 1 0 -5.971864 -1.256586 0.892893 41 1 0 -5.067174 -0.260419 -3.176401 42 1 0 -3.652497 1.968822 2.353574 43 1 0 3.073158 -1.159025 3.221760 44 1 0 -3.096773 4.356192 -1.002754 45 1 0 5.086784 -0.774408 2.305858 46 1 0 3.134899 -0.294431 -1.474988 47 1 0 7.228208 -0.158939 1.290652 48 1 0 5.295567 0.321801 -2.510328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519317 4.240047 6.279673 0.000000 5 N 4.941431 3.369152 6.040331 2.975083 0.000000 6 N 2.557700 5.336990 8.666384 3.075525 4.857614 7 N 5.852720 4.487898 6.284596 2.841382 1.350186 8 N 7.008696 4.510415 5.880651 4.799405 2.183596 9 N 9.328720 12.822909 15.685240 9.473456 11.219041 10 C 3.786997 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119679 6.344649 2.384818 3.809203 12 C 3.543702 2.883678 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954057 4.142349 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290326 16 C 5.209877 1.352076 3.580492 3.719777 3.282441 17 C 6.196918 3.606302 3.604981 2.741888 3.625093 18 C 2.533555 6.251075 9.921155 4.310607 5.663565 19 C 6.520472 2.334137 2.339984 4.850330 4.315286 20 C 7.351256 4.101291 2.349969 4.127215 4.584230 21 C 5.785960 3.398241 5.780933 4.212592 1.338929 22 C 1.710414 5.995827 10.105433 5.029552 5.790895 23 C 7.461950 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625168 11.066246 5.109824 6.664120 25 C 6.972316 4.996179 6.158297 4.057207 2.083937 26 C 4.692824 8.701697 12.365070 6.454023 7.743870 27 C 4.962942 8.058712 10.998901 4.864463 6.831485 28 C 6.063828 9.974493 13.459351 7.381831 8.795558 29 C 6.277197 9.416880 12.210323 6.034877 8.000942 30 C 6.748620 10.300146 13.393075 7.205223 8.914267 31 C 8.171461 11.688412 14.645484 8.433913 10.168936 32 H 2.788692 2.392695 6.060131 3.295888 4.033139 33 H 3.237572 3.871869 7.397298 2.524451 2.072525 34 H 3.184446 2.297188 6.429736 3.339470 2.055320 35 H 4.386369 4.975541 6.911475 2.509605 5.180920 36 H 4.820885 3.962342 5.426327 3.091384 5.112006 37 H 3.909503 4.669156 7.042551 3.830685 5.900342 38 H 5.131672 4.527004 6.303625 0.971611 2.522101 39 H 6.390376 4.478907 4.486604 2.329226 3.892927 40 H 6.938439 2.573651 2.603177 5.817622 4.982957 41 H 8.298650 5.180656 2.588989 4.749552 5.408944 42 H 5.648002 2.989280 5.847952 4.863727 2.123838 43 H 2.442647 6.799229 11.062431 6.058821 6.586182 44 H 7.925638 5.989539 6.567515 4.655829 3.121516 45 H 4.421967 8.665116 12.603650 6.929668 7.923559 46 H 4.891786 7.449631 10.080235 3.974481 6.227922 47 H 6.760981 10.823740 14.448498 8.406166 9.670232 48 H 7.097711 9.898823 12.326306 6.215561 8.357280 6 7 8 9 10 6 N 0.000000 7 N 5.203014 0.000000 8 N 7.027390 2.251544 0.000000 9 N 7.589321 10.923263 13.010447 0.000000 10 C 3.205658 2.955452 4.401860 10.342514 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577026 2.420270 3.594024 10.429516 1.543455 13 C 4.635804 3.281379 4.147155 11.758918 1.526415 14 C 2.980560 5.376989 6.881285 10.011429 2.539311 15 C 1.295157 4.924448 6.455865 8.845125 2.526066 16 C 5.504949 4.074022 4.244992 12.875656 2.557989 17 C 5.433927 3.599432 4.518271 12.112257 2.540509 18 C 1.375761 6.063842 7.815611 6.845053 4.389406 19 C 6.826531 4.960358 4.705190 14.158600 3.846192 20 C 6.768729 4.566536 4.954251 13.456265 3.829658 21 C 6.082164 2.197309 1.320991 12.480341 3.520680 22 C 2.309284 6.452225 7.902146 7.752542 4.739205 23 C 7.344988 5.141125 5.021504 14.396192 4.310326 24 C 2.448338 6.836761 8.749038 5.378772 5.505049 25 C 6.508580 1.320317 1.352083 12.073323 4.057657 26 C 3.734359 7.966372 9.785453 4.820125 6.773334 27 C 2.820197 6.744473 8.839523 4.820644 5.592373 28 C 4.865044 8.864931 10.772560 3.501868 7.877316 29 C 4.201631 7.780658 9.917895 3.501867 6.883881 30 C 5.055763 8.785310 10.837181 2.586275 7.929374 31 C 6.448267 9.938362 12.015805 1.159537 9.249040 32 H 3.318587 4.917139 5.905612 10.904794 2.132878 33 H 3.016349 2.715064 4.196174 9.461563 2.150479 34 H 3.976362 3.295344 3.911193 11.031353 2.194093 35 H 2.727271 5.317012 7.084308 9.206297 2.809466 36 H 4.013088 5.451832 6.765818 10.958658 2.750613 37 H 3.219393 6.383857 7.831105 10.051153 3.485399 38 H 3.789188 2.023025 4.123977 9.713647 1.926982 39 H 5.191365 3.548492 4.891839 11.393444 2.707933 40 H 7.568427 5.763526 5.186955 15.009688 4.704455 41 H 7.498484 5.174020 5.593560 13.844796 4.699369 42 H 6.385566 3.221622 2.148508 13.037806 3.915550 43 H 3.348621 7.281468 8.626247 7.722906 5.746985 44 H 7.238779 2.096552 2.144189 12.320939 4.891287 45 H 4.094739 8.305776 9.959118 5.620099 7.045581 46 H 2.438407 6.058882 8.211878 5.637256 4.835547 47 H 5.828330 9.780665 11.619603 3.483526 8.844191 48 H 4.828216 7.978616 10.180980 3.483619 7.226902 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054487 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839905 4.483767 17 C 3.538058 3.649302 1.392199 3.572843 4.871195 18 C 3.659906 4.399549 5.860718 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851080 5.816031 20 C 4.712114 4.804167 2.431713 4.633001 6.126003 21 C 4.793159 2.523303 3.431997 5.994435 5.376397 22 C 3.901999 4.473138 6.136951 4.769593 2.429327 23 C 5.049811 5.066532 2.783928 5.156508 6.496900 24 C 4.919564 5.542536 6.993272 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147934 6.641531 8.275743 6.581005 4.716045 27 C 5.192990 5.851695 7.016092 5.293011 4.108645 28 C 7.334415 7.786307 9.377383 7.639401 5.959997 29 C 6.551299 7.122168 8.281907 6.557174 5.490354 30 C 7.511782 8.000734 9.384506 7.633010 6.287705 31 C 8.883467 9.330096 10.682222 8.930869 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625032 34 H 2.715695 1.085498 2.893280 4.193788 3.014336 35 H 2.153030 4.160550 3.517787 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717581 3.897309 2.125057 3.559869 4.885355 40 H 5.154132 5.039847 3.415765 5.642134 6.465781 41 H 5.587209 5.717209 3.413990 5.323396 6.974516 42 H 4.944415 2.859159 3.757816 6.230408 5.516154 43 H 4.933502 5.329273 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334647 6.774707 8.534186 6.909336 4.843472 46 H 4.538768 5.294550 6.183687 4.506886 3.701288 47 H 8.271933 8.666063 10.353200 8.622278 6.853582 48 H 7.011178 7.585728 8.538277 6.864777 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618420 6.743392 0.000000 19 C 1.380333 2.780297 7.972734 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410195 4.182560 6.835404 4.137864 4.804426 22 C 6.631301 7.218492 1.368563 7.985201 8.492136 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887266 7.714765 1.466507 9.230666 9.083088 25 C 4.525485 4.136476 7.346399 5.119519 4.767185 26 C 9.089892 9.062529 2.502921 10.450798 10.429981 27 C 8.090187 7.498793 2.474292 9.377727 8.863206 28 C 10.281857 10.051553 3.768555 11.632732 11.428961 29 C 9.405942 8.661321 3.750443 10.674917 10.012730 30 C 10.428277 9.876617 4.258809 11.739297 11.244486 31 C 11.771058 11.091115 5.685526 13.066031 12.446822 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629597 5.440120 5.704095 34 H 2.948157 4.200931 4.649680 4.234557 5.202914 35 H 4.558821 3.782808 4.044272 5.574248 4.941248 36 H 3.382799 2.935987 5.318166 4.157755 3.786401 37 H 4.561008 4.568262 4.300988 5.514453 5.516843 38 H 3.949658 2.843540 4.894628 4.995292 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142567 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352333 4.695387 7.064577 4.016649 5.210430 43 H 7.543619 8.250130 2.210231 8.889183 9.512180 44 H 5.393102 4.649592 8.084456 5.858508 5.161941 45 H 9.206664 9.449147 2.733178 10.574472 10.794660 46 H 7.335906 6.550475 2.659925 8.574922 7.899360 47 H 11.206667 11.074416 4.641036 12.568247 12.452118 48 H 9.748078 8.748525 4.615037 10.958675 10.061752 21 22 23 24 25 21 C 0.000000 22 C 6.793688 0.000000 23 C 4.761518 8.800719 0.000000 24 C 7.894500 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202832 8.120729 0.000000 26 C 8.911787 3.018315 11.033243 1.399057 9.211066 27 C 8.137096 3.764816 9.690895 1.398694 8.027166 28 C 9.994381 4.398013 12.129391 2.417511 10.091080 29 C 9.307823 4.943788 10.916938 2.418221 9.018815 30 C 10.178138 5.202450 12.081171 2.792498 10.007165 31 C 11.433100 6.605730 13.345981 4.219235 11.120042 32 H 4.767447 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780551 6.088446 4.659888 3.879945 34 H 2.642439 4.405279 5.187707 5.935588 4.126641 35 H 6.315753 4.845787 5.702768 4.825107 6.493842 36 H 5.972676 5.788600 4.297499 6.343656 6.424695 37 H 6.863907 4.692885 5.909928 5.329657 7.510058 38 H 3.744498 5.590045 5.041202 5.597927 3.221770 39 H 4.668562 7.182808 3.363090 7.318375 4.214515 40 H 4.589344 8.502373 2.156370 9.958993 5.817360 41 H 5.635719 9.353861 2.136957 9.740490 5.275353 42 H 1.077117 6.821537 4.895524 8.236614 3.143421 43 H 7.509635 1.076279 9.768044 2.938032 8.440517 44 H 3.127857 8.504064 5.728022 8.730819 1.077052 45 H 9.002114 2.719903 11.277090 2.156547 9.519749 46 H 7.559046 4.026795 8.790248 2.139380 7.346937 47 H 10.826434 5.056088 13.115478 3.397032 10.980914 48 H 9.680205 5.882107 11.067725 3.398028 9.178445 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702432 5.011375 6.811502 6.242622 7.048878 34 H 6.925486 6.452536 8.162666 7.764511 8.537476 35 H 6.176652 4.575028 7.102049 5.756493 6.926053 36 H 7.653068 6.268404 8.693761 7.497678 8.629618 37 H 6.516306 5.460030 7.589787 6.700456 7.673655 38 H 6.892685 5.300970 7.758085 6.379124 7.537787 39 H 8.694730 6.924762 9.575930 7.995240 9.268741 40 H 11.122368 10.211552 12.352712 11.536047 12.546730 41 H 11.112850 9.387624 12.037053 10.457410 11.742801 42 H 9.188872 8.633453 10.350432 9.859324 10.659988 43 H 2.908907 4.307664 4.241893 5.305521 5.281800 44 H 9.823981 8.497679 10.602608 9.381529 10.402870 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366994 3.319213 0.000000 34 H 9.907351 2.561732 1.772711 0.000000 35 H 8.161504 3.051414 4.244654 4.686010 0.000000 36 H 9.898735 2.502801 4.719377 4.513339 1.770776 37 H 8.971025 2.478403 4.894429 4.821805 1.768307 38 H 8.710404 4.021774 2.544114 3.481984 3.453649 39 H 10.415094 4.277509 4.487890 4.651844 3.448401 40 H 13.899912 4.516053 6.118430 4.701684 6.457453 41 H 12.880641 5.765108 6.551788 6.204420 5.487494 42 H 11.960980 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155000 4.595949 5.165225 5.903917 44 H 11.428406 6.842704 4.767077 5.174613 7.102710 45 H 4.570366 6.834745 5.860332 6.894724 6.662681 46 H 4.584829 5.545402 4.571827 5.994244 3.685910 47 H 2.667563 8.937711 7.673590 8.976322 8.129342 48 H 2.667334 8.014715 6.761061 8.326229 5.952547 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059918 4.607872 2.382197 0.000000 40 H 4.979657 6.182968 5.966927 4.938683 0.000000 41 H 4.435890 6.201008 4.706987 2.493517 4.286020 42 H 6.207203 6.988982 4.556907 5.337655 4.232766 43 H 6.830371 5.665980 6.565106 8.234288 9.340534 44 H 7.101960 8.264598 3.738746 4.570562 6.585052 45 H 7.988433 6.768044 7.382666 9.192951 11.158973 46 H 5.410742 4.805251 4.444021 5.922286 9.458633 47 H 9.688892 8.520360 8.766470 10.624759 13.251602 48 H 7.717766 7.077288 6.503400 7.978839 11.875531 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.392736 7.468039 0.000000 44 H 5.469947 4.156116 9.291512 0.000000 45 H 11.550854 9.159837 2.245328 10.209828 0.000000 46 H 8.376751 8.114735 4.776063 7.790060 4.281943 47 H 13.082098 11.137634 4.689754 11.500058 2.448498 48 H 10.400435 10.316883 6.323668 9.432946 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089933426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691761811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3638 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 2 cycles NFock= 2 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 0.000000626 -0.000003265 -0.000002002 2 9 0.000000410 -0.000003383 -0.000000826 3 9 0.000000144 -0.000000037 -0.000000534 4 8 -0.000000216 0.000001364 0.000000637 5 7 -0.000000558 -0.000001865 0.000003153 6 7 0.000000273 0.000000116 -0.000001323 7 7 -0.000000773 -0.000000108 0.000003792 8 7 -0.000000867 -0.000002345 0.000005079 9 7 -0.000000412 0.000004891 0.000000388 10 6 0.000000046 -0.000000304 -0.000000008 11 6 0.000000461 -0.000000652 -0.000001837 12 6 -0.000000119 -0.000001916 0.000001323 13 6 0.000000081 -0.000000214 -0.000000097 14 6 0.000000622 0.000001026 -0.000003096 15 6 0.000000517 -0.000001009 -0.000001799 16 6 0.000000190 -0.000001780 -0.000000510 17 6 -0.000000167 0.000001395 0.000000070 18 6 0.000000304 -0.000000624 -0.000001457 19 6 0.000000263 -0.000001747 -0.000000721 20 6 -0.000000115 0.000001476 0.000000029 21 6 -0.000000777 -0.000002718 0.000003584 22 6 0.000000555 -0.000002477 -0.000001636 23 6 0.000000097 -0.000000099 -0.000000406 24 6 0.000000185 0.000000525 -0.000000979 25 6 -0.000001261 -0.000000498 0.000005294 26 6 0.000000236 -0.000000163 -0.000001012 27 6 -0.000000027 0.000002370 -0.000000580 28 6 0.000000097 0.000000957 -0.000000681 29 6 -0.000000181 0.000003493 -0.000000212 30 6 -0.000000138 0.000002793 -0.000000290 31 6 -0.000000274 0.000003961 0.000000096 32 1 0.000000639 -0.000001824 -0.000002390 33 1 -0.000000246 -0.000001619 0.000001651 34 1 0.000000021 -0.000003181 0.000000806 35 1 0.000000430 0.000002205 -0.000002598 36 1 0.000000617 0.000001325 -0.000003200 37 1 0.000000935 0.000000728 -0.000004439 38 1 -0.000000530 0.000001441 0.000001910 39 1 -0.000000264 0.000002603 0.000000466 40 1 0.000000429 -0.000002973 -0.000001021 41 1 -0.000000225 0.000002740 0.000000237 42 1 -0.000000378 -0.000004246 0.000003065 43 1 0.000000613 -0.000003401 -0.000001667 44 1 -0.000001388 0.000000396 0.000006233 45 1 0.000000404 -0.000001576 -0.000001347 46 1 -0.000000066 0.000002894 -0.000000532 47 1 0.000000134 0.000000413 -0.000000710 48 1 -0.000000348 0.000004915 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001834 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 0.000000024 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 Trust test= 0.00D+00 RLast= 7.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00231 0.00332 0.00357 0.00620 Eigenvalues --- 0.00832 0.01005 0.01337 0.01449 0.01607 Eigenvalues --- 0.01774 0.01868 0.01953 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02208 0.02230 0.02234 Eigenvalues --- 0.02238 0.02246 0.02257 0.02276 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02516 Eigenvalues --- 0.02550 0.02612 0.03286 0.03617 0.04057 Eigenvalues --- 0.04962 0.05213 0.05467 0.05547 0.05668 Eigenvalues --- 0.05700 0.05753 0.06010 0.06474 0.06619 Eigenvalues --- 0.07758 0.08278 0.08635 0.09363 0.12568 Eigenvalues --- 0.14910 0.15432 0.15547 0.15960 0.15990 Eigenvalues --- 0.15997 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16023 0.16054 0.16087 0.16562 0.17424 Eigenvalues --- 0.18085 0.19927 0.20354 0.21969 0.22157 Eigenvalues --- 0.22840 0.22862 0.23136 0.24017 0.24059 Eigenvalues --- 0.24290 0.24664 0.24751 0.24979 0.25062 Eigenvalues --- 0.25238 0.25904 0.26667 0.26999 0.27722 Eigenvalues --- 0.28666 0.29469 0.29916 0.30552 0.32026 Eigenvalues --- 0.33271 0.33951 0.34462 0.34922 0.34991 Eigenvalues --- 0.35041 0.35171 0.35307 0.35466 0.35814 Eigenvalues --- 0.35934 0.35945 0.35970 0.36016 0.36058 Eigenvalues --- 0.36145 0.36348 0.36491 0.36570 0.36902 Eigenvalues --- 0.37624 0.41535 0.42441 0.43010 0.43389 Eigenvalues --- 0.43807 0.45026 0.45646 0.46302 0.47016 Eigenvalues --- 0.47225 0.47447 0.47999 0.48224 0.48475 Eigenvalues --- 0.48635 0.49863 0.50013 0.51155 0.52789 Eigenvalues --- 0.53522 0.53804 0.56143 0.57443 0.61786 Eigenvalues --- 0.65463 0.66780 1.28424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.70164778D-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= 1.01205805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 -0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 -0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 -0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21582 0.00000 0.00000 -0.00000 -0.00000 2.21582 A57 1.92423 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A70 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 0.00000 0.00000 0.00000 0.00000 2.10893 A73 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A74 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A79 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A82 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A83 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D2 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D4 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D5 -2.88859 0.00000 0.00000 0.00000 0.00000 -2.88859 D6 -0.81164 0.00000 0.00000 0.00000 0.00000 -0.81164 D7 1.31091 -0.00000 0.00000 0.00000 0.00000 1.31091 D8 3.02666 -0.00000 0.00000 -0.00000 -0.00000 3.02666 D9 0.01454 -0.00000 0.00000 0.00000 0.00000 0.01454 D10 -1.01171 -0.00000 0.00000 -0.00000 -0.00000 -1.01171 D11 1.06392 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0.00000 0.00000 0.00000 3.13890 D30 -0.92434 -0.00000 0.00000 -0.00001 -0.00001 -0.92435 D31 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23014 D32 -3.00356 -0.00000 0.00000 -0.00000 -0.00000 -3.00356 D33 -2.98551 -0.00000 0.00000 -0.00001 -0.00001 -2.98551 D34 -0.83102 -0.00000 0.00000 -0.00001 -0.00001 -0.83102 D35 1.21846 -0.00000 0.00000 -0.00000 -0.00000 1.21846 D36 1.17052 -0.00000 0.00000 -0.00000 -0.00000 1.17051 D37 -2.95818 -0.00000 0.00000 -0.00000 -0.00000 -2.95818 D38 -0.90870 0.00000 0.00000 -0.00000 -0.00000 -0.90870 D39 1.28806 0.00000 0.00000 -0.00000 -0.00000 1.28806 D40 -0.79410 -0.00000 0.00000 -0.00000 -0.00000 -0.79410 D41 -2.89820 -0.00000 0.00000 -0.00000 -0.00000 -2.89820 D42 -2.94946 0.00000 0.00000 -0.00000 -0.00000 -2.94947 D43 1.25155 0.00000 0.00000 -0.00000 -0.00000 1.25155 D44 -0.85254 -0.00000 0.00000 -0.00000 -0.00000 -0.85255 D45 -0.83359 0.00000 0.00000 -0.00000 -0.00000 -0.83359 D46 -2.91575 -0.00000 0.00000 -0.00000 -0.00000 -2.91575 D47 1.26333 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-2.27478 -0.00000 0.00000 -0.00001 -0.00001 -2.27479 D66 0.87302 -0.00000 0.00000 -0.00001 -0.00001 0.87301 D67 -0.18597 -0.00000 0.00000 -0.00001 -0.00001 -0.18599 D68 2.96182 -0.00000 0.00000 -0.00001 -0.00001 2.96181 D69 0.00568 -0.00000 0.00000 0.00000 0.00000 0.00568 D70 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D71 -3.13575 -0.00000 0.00000 0.00000 0.00000 -3.13575 D72 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D73 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D74 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D75 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D76 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13428 D77 3.13581 0.00000 0.00000 -0.00000 -0.00000 3.13581 D78 -0.00292 0.00000 0.00000 -0.00000 -0.00000 -0.00292 D79 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D80 -3.13620 -0.00000 0.00000 -0.00000 -0.00000 -3.13620 D81 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D82 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D83 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D84 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D87 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D88 0.00027 0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.06753 -0.00000 0.00000 -0.00002 -0.00002 -3.06755 D90 0.07378 -0.00000 0.00000 -0.00002 -0.00002 0.07376 D91 0.07627 -0.00000 0.00000 -0.00002 -0.00002 0.07625 D92 -3.06560 -0.00000 0.00000 -0.00002 -0.00002 -3.06562 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D95 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D102 0.00772 -0.00000 0.00000 -0.00000 -0.00000 0.00772 D103 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D104 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D105 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D112 -0.00428 -0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 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 0.000022 0.000004 NO Predicted change in Energy=-2.824865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746126 -1.565445 2.600279 2 9 0 -3.557375 -0.953316 1.730691 3 9 0 -6.923466 -0.956985 -1.511537 4 8 0 -0.782677 0.321570 -1.211030 5 7 0 -2.189121 1.986012 0.814472 6 7 0 1.564807 -1.041869 0.234385 7 7 0 -1.981129 2.728946 -0.293586 8 7 0 -3.804595 3.455133 0.809627 9 7 0 8.665364 0.763622 -1.745539 10 6 0 -1.503738 -0.182147 -0.113739 11 6 0 -0.863227 -1.543666 0.272805 12 6 0 -1.379966 0.813901 1.058789 13 6 0 -2.968527 -0.394373 -0.486965 14 6 0 -0.774297 -2.471386 -0.935566 15 6 0 0.493062 -1.361746 0.887433 16 6 0 -3.929557 -0.772196 0.443529 17 6 0 -3.407218 -0.214695 -1.795966 18 6 0 2.657879 -0.933074 1.062681 19 6 0 -5.260599 -0.967920 0.134755 20 6 0 -4.734060 -0.400660 -2.159113 21 6 0 -3.284879 2.422198 1.448341 22 6 0 2.398487 -1.180460 2.383469 23 6 0 -5.637340 -0.774461 -1.182107 24 6 0 3.955107 -0.572921 0.481192 25 6 0 -2.974959 3.596995 -0.248536 26 6 0 5.120981 -0.531392 1.253444 27 6 0 4.035302 -0.262196 -0.880191 28 6 0 6.332765 -0.187307 0.687113 29 6 0 5.242415 0.082521 -1.458145 30 6 0 6.399862 0.122174 -0.675554 31 6 0 7.649652 0.476221 -1.265688 32 1 0 -1.516934 -1.985102 1.025712 33 1 0 -0.337445 1.115227 1.143696 34 1 0 -1.704101 0.377411 1.998319 35 1 0 -0.100700 -2.048338 -1.676399 36 1 0 -1.755736 -2.607422 -1.386693 37 1 0 -0.394019 -3.445182 -0.632513 38 1 0 -1.025544 1.257984 -1.301432 39 1 0 -2.679307 0.072185 -2.539900 40 1 0 -5.971863 -1.256611 0.892877 41 1 0 -5.067167 -0.260400 -3.176405 42 1 0 -3.652526 1.968801 2.353575 43 1 0 3.073160 -1.159001 3.221760 44 1 0 -3.096788 4.356198 -1.002730 45 1 0 5.086781 -0.774355 2.305866 46 1 0 3.134914 -0.294482 -1.475003 47 1 0 7.228207 -0.158905 1.290656 48 1 0 5.295586 0.321730 -2.510347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432945 0.000000 3 F 8.723525 4.673610 0.000000 4 O 4.519307 4.240047 6.279673 0.000000 5 N 4.941420 3.369158 6.040329 2.975082 0.000000 6 N 2.557700 5.336995 8.666385 3.075527 4.857628 7 N 5.852706 4.487906 6.284599 2.841382 1.350186 8 N 7.008687 4.510421 5.880641 4.799402 2.183596 9 N 9.328720 12.822924 15.685243 9.473467 11.219079 10 C 3.786990 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119676 6.344649 2.384818 3.809203 12 C 3.543691 2.883681 6.361840 2.398170 1.445084 13 C 4.970023 2.361601 4.124055 2.411386 2.822666 14 C 3.954063 4.142341 6.359044 2.806519 4.993272 15 C 1.743381 4.157396 7.805369 2.977349 4.290328 16 C 5.209878 1.352076 3.580492 3.719777 3.282443 17 C 6.196916 3.606303 3.604981 2.741888 3.625088 18 C 2.533555 6.251082 9.921156 4.310605 5.663575 19 C 6.520474 2.334137 2.339984 4.850330 4.315287 20 C 7.351256 4.101291 2.349969 4.127215 4.584226 21 C 5.785953 3.398245 5.780924 4.212589 1.338929 22 C 1.710414 5.995832 10.105435 5.029544 5.790894 23 C 7.461952 3.583662 1.340134 4.976934 4.847345 24 C 3.971548 7.625178 11.066247 5.109826 6.664140 25 C 6.972303 4.996187 6.158296 4.057205 2.083937 26 C 4.692823 8.701704 12.365070 6.454018 7.743876 27 C 4.962943 8.058727 10.998905 4.864479 6.831527 28 C 6.063828 9.974502 13.459351 7.381830 8.795572 29 C 6.277198 9.416896 12.210327 6.034894 8.000987 30 C 6.748621 10.300159 13.393078 7.205232 8.914298 31 C 8.171461 11.688426 14.645487 8.433924 10.168972 32 H 2.788694 2.392692 6.060136 3.295889 4.033139 33 H 3.237555 3.871871 7.397297 2.524452 2.072525 34 H 3.184439 2.297190 6.429734 3.339470 2.055320 35 H 4.386374 4.975534 6.911466 2.509606 5.180919 36 H 4.820890 3.962329 5.426321 3.091390 5.112005 37 H 3.909513 4.669149 7.042549 3.830686 5.900342 38 H 5.131658 4.527006 6.303627 0.971611 2.522100 39 H 6.390373 4.478907 4.486603 2.329226 3.892921 40 H 6.938442 2.573650 2.603177 5.817622 4.982960 41 H 8.298650 5.180656 2.588989 4.749552 5.408938 42 H 5.647999 2.989282 5.847937 4.863724 2.123838 43 H 2.442647 6.799234 11.062434 6.058811 6.586179 44 H 7.925624 5.989547 6.567516 4.655827 3.121516 45 H 4.421967 8.665119 12.603648 6.929657 7.923550 46 H 4.891787 7.449649 10.080241 3.974509 6.227978 47 H 6.760980 10.823747 14.448497 8.406161 9.670238 48 H 7.097712 9.898841 12.326312 6.215586 8.357338 6 7 8 9 10 6 N 0.000000 7 N 5.203024 0.000000 8 N 7.027404 2.251544 0.000000 9 N 7.589322 10.923300 13.010495 0.000000 10 C 3.205664 2.955454 4.401857 10.342528 0.000000 11 C 2.479642 4.452608 5.824759 10.009562 1.553514 12 C 3.577040 2.420271 3.594024 10.429546 1.543455 13 C 4.635807 3.281382 4.147150 11.758927 1.526415 14 C 2.980555 5.376991 6.881281 10.011419 2.539311 15 C 1.295157 4.924448 6.455868 8.845126 2.526066 16 C 5.504953 4.074028 4.244992 12.875667 2.557989 17 C 5.433928 3.599431 4.518258 12.112262 2.540509 18 C 1.375761 6.063847 7.815623 6.845053 4.389409 19 C 6.826534 4.960364 4.705188 14.158608 3.846192 20 C 6.768730 4.566536 4.954236 13.456268 3.829658 21 C 6.082179 2.197309 1.320990 12.480386 3.520677 22 C 2.309284 6.452218 7.902147 7.752542 4.739202 23 C 7.344990 5.141129 5.021495 14.396197 4.310326 24 C 2.448339 6.836776 8.749060 5.378773 5.505056 25 C 6.508591 1.320317 1.352083 12.073365 4.057657 26 C 3.734360 7.966371 9.785461 4.820125 6.773335 27 C 2.820197 6.744514 8.839569 4.820644 5.592389 28 C 4.865045 8.864939 10.772578 3.501868 7.877320 29 C 4.201632 7.780704 9.917947 3.501867 6.883898 30 C 5.055764 8.785339 10.837219 2.586275 7.929385 31 C 6.448267 9.938395 12.015848 1.159537 9.249053 32 H 3.318587 4.917140 5.905610 10.904793 2.132879 33 H 3.016368 2.715062 4.196175 9.461600 2.150480 34 H 3.976378 3.295344 3.911194 11.031384 2.194093 35 H 2.727267 5.317013 7.084303 9.206290 2.809464 36 H 4.013085 5.451835 6.765812 10.958651 2.750613 37 H 3.219382 6.383859 7.831101 10.051133 3.485399 38 H 3.789192 2.023024 4.123973 9.713666 1.926982 39 H 5.191366 3.548487 4.891823 11.393448 2.707934 40 H 7.568430 5.763533 5.186956 15.009697 4.704455 41 H 7.498484 5.174018 5.593543 13.844797 4.699369 42 H 6.385583 3.221622 2.148507 13.037853 3.915547 43 H 3.348621 7.281458 8.626247 7.722906 5.746982 44 H 7.238788 2.096552 2.144189 12.320981 4.891287 45 H 4.094740 8.305758 9.959109 5.620099 7.045576 46 H 2.438407 6.058941 8.211938 5.637256 4.835571 47 H 5.828331 9.780664 11.619612 3.483526 8.844192 48 H 4.828216 7.978678 10.181047 3.483619 7.226924 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054484 0.000000 15 C 1.500127 2.875941 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839898 4.483769 17 C 3.538061 3.649300 1.392199 3.572844 4.871195 18 C 3.659906 4.399560 5.860720 4.259017 2.213798 19 C 4.437051 4.368986 2.443172 4.851073 5.816033 20 C 4.712116 4.804165 2.431713 4.633001 6.126004 21 C 4.793158 2.523303 3.431991 5.994431 5.376401 22 C 3.901999 4.473138 6.136950 4.769595 2.429327 23 C 5.049812 5.066531 2.783928 5.156503 6.496901 24 C 4.919564 5.542554 6.993276 5.289483 3.573938 25 C 5.581901 3.463916 3.998488 6.491547 6.156843 26 C 6.147934 6.641537 8.275744 6.581006 4.716046 27 C 5.192990 5.851731 7.016103 5.292997 4.108645 28 C 7.334416 7.786320 9.377386 7.639400 5.959997 29 C 6.551300 7.122205 8.281919 6.557159 5.490355 30 C 7.511782 8.000760 9.384514 7.633002 6.287705 31 C 8.883468 9.330124 10.682231 8.930860 7.696157 32 H 1.090444 2.802548 2.631678 2.152811 2.108976 33 H 2.846860 1.088511 3.443913 4.168689 2.625035 34 H 2.715696 1.085498 2.893279 4.193788 3.014342 35 H 2.153030 4.160552 3.517781 1.086985 2.719779 36 H 2.163812 4.222208 2.679171 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727243 38 H 3.217734 2.427647 2.677466 3.755686 3.736346 39 H 3.717585 3.897306 2.125057 3.559874 4.885355 40 H 5.154130 5.039848 3.415765 5.642126 6.465783 41 H 5.587212 5.717206 3.413990 5.323397 6.974517 42 H 4.944413 2.859159 3.757807 6.230402 5.516160 43 H 4.933502 5.329270 7.130307 5.814520 3.485268 44 H 6.436162 4.443558 4.780208 7.212099 7.011036 45 H 6.334648 6.774701 8.534182 6.909343 4.843473 46 H 4.538769 5.294597 6.183703 4.506864 3.701289 47 H 8.271934 8.666070 10.353201 8.622279 6.853583 48 H 7.011178 7.585774 8.538292 6.864758 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618425 6.743392 0.000000 19 C 1.380334 2.780297 7.972738 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410193 4.182548 6.835419 4.137859 4.804413 22 C 6.631304 7.218490 1.368563 7.985204 8.492135 23 C 2.357799 2.379832 8.595050 1.383288 1.382094 24 C 7.887272 7.714766 1.466507 9.230671 9.083089 25 C 4.525489 4.136469 7.346406 5.119522 4.767178 26 C 9.089895 9.062527 2.502921 10.450800 10.429979 27 C 8.090198 7.498800 2.474292 9.377736 8.863211 28 C 10.281862 10.051553 3.768555 11.632736 11.428960 29 C 9.405954 8.661329 3.750444 10.674926 10.012735 30 C 10.428286 9.876621 4.258809 11.739304 11.244489 31 C 11.771068 11.091120 5.685527 13.066038 12.446824 32 H 2.762395 3.830063 4.305484 3.980388 4.796192 33 H 4.117751 4.453518 3.629610 5.440120 5.704094 34 H 2.948157 4.200929 4.649694 4.234556 5.202912 35 H 4.558813 3.782804 4.044272 5.574239 4.941242 36 H 3.382790 2.935990 5.318164 4.157744 3.786402 37 H 4.561004 4.568265 4.300983 5.514448 5.516845 38 H 3.949660 2.843541 4.894627 4.995295 4.152085 39 H 3.343196 1.079627 6.517261 3.859880 2.142567 40 H 2.146529 3.859128 8.637474 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352326 4.695373 7.064594 4.016639 5.210414 43 H 7.543622 8.250127 2.210231 8.889187 9.512179 44 H 5.393107 4.649587 8.084461 5.858514 5.161936 45 H 9.206664 9.449141 2.733179 10.574472 10.794656 46 H 7.335920 6.550487 2.659926 8.574933 7.899369 47 H 11.206670 11.074413 4.641036 12.568249 12.452115 48 H 9.748093 8.748537 4.615037 10.958686 10.061759 21 22 23 24 25 21 C 0.000000 22 C 6.793692 0.000000 23 C 4.761508 8.800720 0.000000 24 C 7.894524 2.531961 9.737670 0.000000 25 C 2.087006 7.656726 5.202831 8.120747 0.000000 26 C 8.911799 3.018314 11.033243 1.399057 9.211068 27 C 8.137141 3.764817 9.690901 1.398694 8.027210 28 C 9.994401 4.398013 12.129392 2.417511 10.091091 29 C 9.307872 4.943789 10.916944 2.418221 9.018865 30 C 10.178175 5.202450 12.081175 2.792498 10.007198 31 C 11.433142 6.605730 13.345986 4.219236 11.120081 32 H 4.767445 4.221549 4.828857 5.677499 5.908414 33 H 3.238572 3.780548 6.088445 4.659910 3.879944 34 H 2.642440 4.405284 5.187705 5.935608 4.126641 35 H 6.315749 4.845790 5.702760 4.825104 6.493839 36 H 5.972669 5.788602 4.297494 6.343652 6.424695 37 H 6.863904 4.692888 5.909926 5.329646 7.510057 38 H 3.744495 5.590035 5.041204 5.597932 3.221768 39 H 4.668549 7.182804 3.363090 7.318375 4.214504 40 H 4.589342 8.502378 2.156370 9.958999 5.817366 41 H 5.635704 9.353860 2.136957 9.740489 5.275343 42 H 1.077117 6.821547 4.895510 8.236641 3.143421 43 H 7.509638 1.076279 9.768046 2.938032 8.440510 44 H 3.127857 8.504057 5.728023 8.730834 1.077052 45 H 9.002110 2.719902 11.277088 2.156547 9.519734 46 H 7.559102 4.026796 8.790256 2.139380 7.346997 47 H 10.826446 5.056087 13.115478 3.397032 10.980916 48 H 9.680266 5.882108 11.067733 3.398028 9.178511 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117859 8.060055 7.492223 8.367233 33 H 5.702439 5.011419 6.811517 6.242667 7.048910 34 H 6.925497 6.452570 8.162682 7.764547 8.537504 35 H 6.176655 4.575015 7.102049 5.756481 6.926047 36 H 7.653069 6.268393 8.693761 7.497667 8.629612 37 H 6.516305 5.460002 7.589781 6.700428 7.673637 38 H 6.892679 5.300995 7.758085 6.379152 7.537801 39 H 8.694726 6.924768 9.575928 7.995247 9.268743 40 H 11.122372 10.211561 12.352717 11.536057 12.546738 41 H 11.112847 9.387627 12.037050 10.457413 11.742801 42 H 9.188889 8.633497 10.350456 9.859373 10.660027 43 H 2.908906 4.307665 4.241892 5.305522 5.281801 44 H 9.823980 8.497722 10.602617 9.381579 10.402902 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367029 3.319210 0.000000 34 H 9.907381 2.561730 1.772711 0.000000 35 H 8.161497 3.051414 4.244659 4.686012 0.000000 36 H 9.898728 2.502800 4.719379 4.513336 1.770776 37 H 8.971006 2.478404 4.894431 4.821806 1.768307 38 H 8.710422 4.021775 2.544113 3.481984 3.453650 39 H 10.415097 4.277515 4.487888 4.651841 3.448400 40 H 13.899920 4.516053 6.118431 4.701684 6.457443 41 H 12.880641 5.765114 6.551786 6.204417 5.487489 42 H 11.961024 4.685864 3.630724 2.540687 6.707724 43 H 6.614788 5.155001 4.595943 5.165229 5.903920 44 H 11.428444 6.842704 4.767076 5.174614 7.102707 45 H 4.570366 6.834746 5.860323 6.894724 6.662689 46 H 4.584829 5.545400 4.571886 5.994287 3.685888 47 H 2.667563 8.937712 7.673598 8.976333 8.129345 48 H 2.667334 8.014713 6.761117 8.326271 5.952528 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934693 4.792291 0.000000 39 H 3.059929 4.607878 2.382195 0.000000 40 H 4.979645 6.182961 5.966930 4.938683 0.000000 41 H 4.435894 6.201011 4.706987 2.493517 4.286020 42 H 6.207192 6.988978 4.556904 5.337641 4.232759 43 H 6.830373 5.665984 6.565094 8.234284 9.340539 44 H 7.101961 8.264597 3.738744 4.570552 6.585060 45 H 7.988439 6.768054 7.382649 9.192943 11.158975 46 H 5.410725 4.805212 4.444062 5.922298 9.458644 47 H 9.688894 8.520359 8.766464 10.624754 13.251606 48 H 7.717750 7.077252 6.503440 7.978851 11.875542 41 42 43 44 45 41 H 0.000000 42 H 6.127906 0.000000 43 H 10.392734 7.468048 0.000000 44 H 5.469939 4.156116 9.291502 0.000000 45 H 11.550849 9.159840 2.245325 10.209808 0.000000 46 H 8.376757 8.114789 4.776065 7.790120 4.281943 47 H 13.082093 11.137652 4.689752 11.500056 2.448497 48 H 10.400440 10.316942 6.323670 9.433015 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900277 0.0620531 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5085166125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4686994471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3309 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2885 1145. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000714 -0.000003254 -0.000002086 2 9 0.000000390 -0.000003343 -0.000000865 3 9 0.000000093 -0.000000040 -0.000000529 4 8 -0.000000236 0.000001383 0.000000636 5 7 -0.000000569 -0.000001640 0.000002821 6 7 0.000000321 0.000000187 -0.000001513 7 7 -0.000000963 -0.000000331 0.000004174 8 7 -0.000001131 -0.000002027 0.000005169 9 7 -0.000000359 0.000004927 0.000000364 10 6 -0.000000003 -0.000000294 0.000000056 11 6 0.000000409 -0.000000571 -0.000001888 12 6 -0.000000254 -0.000001693 0.000001397 13 6 -0.000000040 -0.000000279 -0.000000173 14 6 0.000000621 0.000000985 -0.000003120 15 6 0.000000362 -0.000001097 -0.000001640 16 6 0.000000306 -0.000001763 -0.000000607 17 6 -0.000000060 0.000001356 0.000000259 18 6 0.000000332 -0.000000657 -0.000001224 19 6 0.000000334 -0.000001730 -0.000000634 20 6 -0.000000067 0.000001477 -0.000000006 21 6 -0.000000357 -0.000003148 0.000003728 22 6 0.000000543 -0.000002506 -0.000001629 23 6 0.000000054 -0.000000091 -0.000000445 24 6 0.000000233 0.000000537 -0.000000968 25 6 -0.000000970 -0.000000630 0.000005021 26 6 0.000000277 -0.000000186 -0.000001007 27 6 -0.000000023 0.000002389 -0.000000628 28 6 0.000000094 0.000000952 -0.000000724 29 6 -0.000000130 0.000003523 -0.000000203 30 6 -0.000000056 0.000002825 -0.000000284 31 6 -0.000000460 0.000003892 0.000000182 32 1 0.000000658 -0.000001816 -0.000002389 33 1 -0.000000299 -0.000001645 0.000001665 34 1 0.000000065 -0.000003178 0.000000739 35 1 0.000000435 0.000002206 -0.000002603 36 1 0.000000643 0.000001335 -0.000003187 37 1 0.000000939 0.000000717 -0.000004438 38 1 -0.000000504 0.000001406 0.000001884 39 1 -0.000000294 0.000002573 0.000000471 40 1 0.000000400 -0.000002962 -0.000001019 41 1 -0.000000241 0.000002729 0.000000211 42 1 -0.000000422 -0.000004222 0.000003100 43 1 0.000000586 -0.000003406 -0.000001733 44 1 -0.000001434 0.000000459 0.000006194 45 1 0.000000399 -0.000001598 -0.000001371 46 1 -0.000000093 0.000002912 -0.000000540 47 1 0.000000118 0.000000392 -0.000000725 48 1 -0.000000363 0.000004945 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001835 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 0.000000052 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= -2.77D-11 DEPred=-2.82D-12 R= 9.82D+00 Trust test= 9.82D+00 RLast= 5.48D-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 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00099 0.00257 0.00336 0.00413 0.00630 Eigenvalues --- 0.00821 0.01006 0.01333 0.01456 0.01607 Eigenvalues --- 0.01754 0.01870 0.01960 0.02120 0.02125 Eigenvalues --- 0.02181 0.02189 0.02206 0.02230 0.02234 Eigenvalues --- 0.02239 0.02245 0.02257 0.02280 0.02286 Eigenvalues --- 0.02302 0.02316 0.02321 0.02335 0.02516 Eigenvalues --- 0.02552 0.02614 0.03287 0.03633 0.04049 Eigenvalues --- 0.04964 0.05204 0.05461 0.05538 0.05661 Eigenvalues --- 0.05693 0.05751 0.06014 0.06459 0.06621 Eigenvalues --- 0.07759 0.08265 0.08635 0.09326 0.12493 Eigenvalues --- 0.14843 0.15358 0.15553 0.15959 0.15987 Eigenvalues --- 0.15995 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16023 0.16055 0.16085 0.16524 0.17421 Eigenvalues --- 0.18062 0.19882 0.20321 0.21936 0.22133 Eigenvalues --- 0.22756 0.22851 0.23100 0.23986 0.24020 Eigenvalues --- 0.24308 0.24659 0.24749 0.24981 0.25065 Eigenvalues --- 0.25243 0.25905 0.26702 0.26996 0.27662 Eigenvalues --- 0.28604 0.29449 0.29900 0.30475 0.31940 Eigenvalues --- 0.33225 0.33933 0.34421 0.34921 0.34995 Eigenvalues --- 0.35043 0.35164 0.35310 0.35451 0.35818 Eigenvalues --- 0.35933 0.35943 0.35975 0.36017 0.36061 Eigenvalues --- 0.36146 0.36346 0.36488 0.36557 0.36894 Eigenvalues --- 0.37601 0.41559 0.42457 0.43015 0.43362 Eigenvalues --- 0.43746 0.44995 0.45481 0.46283 0.46878 Eigenvalues --- 0.47180 0.47423 0.47992 0.48217 0.48415 Eigenvalues --- 0.48700 0.49707 0.50055 0.51168 0.52601 Eigenvalues --- 0.53535 0.53800 0.56115 0.57432 0.61648 Eigenvalues --- 0.65463 0.66839 1.28406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.89379668D-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= 9.93527384D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008529 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 3.29451 -0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05733 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77129 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61403 R35 2.03879 0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91275 A5 2.26847 -0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 0.00000 0.00000 0.00000 0.00000 1.95421 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11104 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 -0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07529 A40 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0.00000 2.10754 A59 2.25141 -0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 -0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08427 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10892 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 0.00000 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-0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000570 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.299733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565500 2.600288 2 9 0 -3.557366 -0.953257 1.730712 3 9 0 -6.923476 -0.956976 -1.511498 4 8 0 -0.782672 0.321519 -1.211054 5 7 0 -2.189079 1.986020 0.814425 6 7 0 1.564795 -1.041882 0.234399 7 7 0 -1.981081 2.728931 -0.293647 8 7 0 -3.804537 3.455157 0.809556 9 7 0 8.665317 0.763742 -1.745518 10 6 0 -1.503732 -0.182167 -0.113749 11 6 0 -0.863236 -1.543687 0.272819 12 6 0 -1.379937 0.813903 1.058759 13 6 0 -2.968524 -0.394383 -0.486961 14 6 0 -0.774315 -2.471428 -0.935536 15 6 0 0.493053 -1.361772 0.887446 16 6 0 -3.929555 -0.772168 0.443547 17 6 0 -3.407220 -0.214738 -1.795966 18 6 0 2.657870 -0.933099 1.062693 19 6 0 -5.260601 -0.967884 0.134787 20 6 0 -4.734066 -0.400697 -2.159100 21 6 0 -3.284830 2.422229 1.448289 22 6 0 2.398485 -1.180511 2.383477 23 6 0 -5.637346 -0.774458 -1.182078 24 6 0 3.955092 -0.572923 0.481205 25 6 0 -2.974902 3.596992 -0.248611 26 6 0 5.120991 -0.531518 1.253425 27 6 0 4.035252 -0.262047 -0.880145 28 6 0 6.332767 -0.187403 0.687096 29 6 0 5.242357 0.082702 -1.458098 30 6 0 6.399830 0.122234 -0.675538 31 6 0 7.649611 0.476314 -1.265670 32 1 0 -1.516951 -1.985102 1.025733 33 1 0 -0.337411 1.115218 1.143647 34 1 0 -1.704067 0.377438 1.998303 35 1 0 -0.100713 -2.048400 -1.676375 36 1 0 -1.755755 -2.607461 -1.386663 37 1 0 -0.394049 -3.445224 -0.632466 38 1 0 -1.025523 1.257936 -1.301472 39 1 0 -2.679309 0.072112 -2.539912 40 1 0 -5.971864 -1.256545 0.892920 41 1 0 -5.067176 -0.260462 -3.176395 42 1 0 -3.652480 1.968851 2.353531 43 1 0 3.073160 -1.159057 3.221767 44 1 0 -3.096725 4.356183 -1.002819 45 1 0 5.086816 -0.774610 2.305818 46 1 0 3.134844 -0.294240 -1.474933 47 1 0 7.228229 -0.159098 1.290613 48 1 0 5.295503 0.322031 -2.510274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432949 0.000000 3 F 8.723523 4.673611 0.000000 4 O 4.519335 4.240044 6.279673 0.000000 5 N 4.941460 3.369146 6.040336 2.975082 0.000000 6 N 2.557700 5.336979 8.666378 3.075515 4.857591 7 N 5.852747 4.487897 6.284611 2.841383 1.350186 8 N 7.008726 4.510403 5.880645 4.799398 2.183596 9 N 9.328719 12.822880 15.685219 9.473421 11.218965 10 C 3.787012 2.866013 5.650457 1.406309 2.456062 11 C 2.829775 3.119679 6.344645 2.384819 3.809203 12 C 3.543728 2.883674 6.361844 2.398170 1.445084 13 C 4.970034 2.361599 4.124055 2.411385 2.822669 14 C 3.954047 4.142354 6.359047 2.806516 4.993272 15 C 1.743381 4.157389 7.805364 2.977356 4.290324 16 C 5.209883 1.352077 3.580492 3.719775 3.282440 17 C 6.196925 3.606302 3.604982 2.741888 3.625099 18 C 2.533554 6.251065 9.921150 4.310606 5.663551 19 C 6.520475 2.334138 2.339984 4.850330 4.315287 20 C 7.351260 4.101291 2.349969 4.127215 4.584237 21 C 5.785990 3.398226 5.780926 4.212586 1.338929 22 C 1.710414 5.995824 10.105432 5.029563 5.790905 23 C 7.461952 3.583662 1.340135 4.976933 4.847351 24 C 3.971548 7.625152 11.066237 5.109811 6.664087 25 C 6.972345 4.996174 6.158306 4.057203 2.083937 26 C 4.692826 8.701698 12.365072 6.454035 7.743891 27 C 4.962939 8.058673 10.998875 4.864406 6.831374 28 C 6.063830 9.974488 13.459347 7.381832 8.795558 29 C 6.277195 9.416839 12.210294 6.034819 8.000826 30 C 6.748620 10.300121 13.393058 7.205194 8.914205 31 C 8.171460 11.688384 14.645464 8.433880 10.168866 32 H 2.788691 2.392697 6.060124 3.295889 4.033140 33 H 3.237607 3.871866 7.397299 2.524447 2.072525 34 H 3.184467 2.297188 6.429743 3.339471 2.055320 35 H 4.386362 4.975544 6.911475 2.509602 5.180917 36 H 4.820877 3.962350 5.426327 3.091383 5.112008 37 H 3.909483 4.669164 7.042549 3.830684 5.900342 38 H 5.131691 4.527002 6.303633 0.971611 2.522100 39 H 6.390385 4.478906 4.486603 2.329227 3.892935 40 H 6.938439 2.573651 2.603178 5.817621 4.982957 41 H 8.298654 5.180656 2.588989 4.749552 5.408952 42 H 5.648031 2.989258 5.847933 4.863720 2.123837 43 H 2.442647 6.799226 11.062430 6.058832 6.586195 44 H 7.925667 5.989535 6.567529 4.655826 3.121517 45 H 4.421971 8.665134 12.603661 6.929703 7.923635 46 H 4.891779 7.449574 10.080197 3.974383 6.227753 47 H 6.760984 10.823745 14.448502 8.406180 9.670263 48 H 7.097708 9.898768 12.326267 6.215479 8.357119 6 7 8 9 10 6 N 0.000000 7 N 5.202990 0.000000 8 N 7.027367 2.251544 0.000000 9 N 7.589319 10.923172 13.010356 0.000000 10 C 3.205647 2.955456 4.401854 10.342483 0.000000 11 C 2.479641 4.452609 5.824756 10.009557 1.553514 12 C 3.577004 2.420270 3.594024 10.429459 1.543455 13 C 4.635795 3.281388 4.147147 11.758889 1.526414 14 C 2.980568 5.376992 6.881279 10.011446 2.539311 15 C 1.295157 4.924447 6.455862 8.845123 2.526066 16 C 5.504940 4.074028 4.244982 12.875629 2.557987 17 C 5.433920 3.599448 4.518267 12.112230 2.540509 18 C 1.375761 6.063827 7.815598 6.845052 4.389401 19 C 6.826524 4.960368 4.705181 14.158575 3.846191 20 C 6.768722 4.566554 4.954246 13.456241 3.829657 21 C 6.082142 2.197309 1.320991 12.480264 3.520674 22 C 2.309284 6.452234 7.902159 7.752542 4.739211 23 C 7.344982 5.141140 5.021498 14.396169 4.310325 24 C 2.448337 6.836723 8.749005 5.378772 5.505035 25 C 6.508556 1.320317 1.352083 12.073224 4.057656 26 C 3.734356 7.966391 9.785481 4.820125 6.773342 27 C 2.820197 6.744346 8.839400 4.820644 5.592324 28 C 4.865041 8.864927 10.772565 3.501868 7.877315 29 C 4.201630 7.780523 9.917762 3.501868 6.883832 30 C 5.055761 8.785237 10.837112 2.586275 7.929348 31 C 6.448264 9.938277 12.015722 1.159537 9.249011 32 H 3.318589 4.917143 5.905608 10.904795 2.132878 33 H 3.016322 2.715057 4.196176 9.461497 2.150477 34 H 3.976340 3.295344 3.911195 11.031298 2.194095 35 H 2.727279 5.317012 7.084300 9.206313 2.809464 36 H 4.013095 5.451838 6.765813 10.958674 2.750614 37 H 3.219406 6.383860 7.831099 10.051188 3.485399 38 H 3.789169 2.023025 4.123971 9.713587 1.926983 39 H 5.191358 3.548509 4.891837 11.393417 2.707934 40 H 7.568419 5.763533 5.186945 15.009663 4.704454 41 H 7.498478 5.174040 5.593558 13.844774 4.699369 42 H 6.385545 3.221622 2.148508 13.037738 3.915542 43 H 3.348621 7.281479 8.626265 7.722907 5.746992 44 H 7.238755 2.096553 2.144189 12.320830 4.891287 45 H 4.094734 8.305853 9.959211 5.620100 7.045610 46 H 2.438409 6.058688 8.211692 5.637257 4.835470 47 H 5.828326 9.780695 11.619647 3.483525 8.844202 48 H 4.828216 7.978425 10.180789 3.483620 7.226834 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516030 2.524443 0.000000 14 C 1.526018 3.890680 3.054487 0.000000 15 C 1.500127 2.875936 3.848033 2.482100 0.000000 16 C 3.166496 3.065071 1.390017 3.839907 4.483764 17 C 3.538055 3.649306 1.392199 3.572839 4.871193 18 C 3.659906 4.399536 5.860713 4.259022 2.213798 19 C 4.437050 4.368986 2.443172 4.851082 5.816028 20 C 4.712110 4.804170 2.431712 4.632997 6.126001 21 C 4.793155 2.523304 3.431988 5.994429 5.376394 22 C 3.901999 4.473146 6.136954 4.769588 2.429328 23 C 5.049808 5.066534 2.783928 5.156506 6.496896 24 C 4.919562 5.542507 6.993260 5.289496 3.573937 25 C 5.581900 3.463916 3.998490 6.491546 6.156841 26 C 6.147931 6.641545 8.275748 6.580990 4.716044 27 C 5.192988 5.851606 7.016053 5.293050 4.108643 28 C 7.334412 7.786305 9.377381 7.639393 5.959995 29 C 6.551297 7.122079 8.281865 6.557210 5.490353 30 C 7.511778 8.000686 9.384483 7.633023 6.287703 31 C 8.883464 9.330042 10.682196 8.930885 7.696154 32 H 1.090444 2.802552 2.631672 2.152811 2.108976 33 H 2.846859 1.088511 3.443913 4.168682 2.625031 34 H 2.715697 1.085498 2.893285 4.193791 3.014331 35 H 2.153029 4.160547 3.517786 1.086985 2.719778 36 H 2.163813 4.222210 2.679177 1.088690 3.432266 37 H 2.157666 4.687471 3.994588 1.088454 2.727243 38 H 3.217735 2.427645 2.677469 3.755684 3.736349 39 H 3.717578 3.897313 2.125058 3.559862 4.885355 40 H 5.154130 5.039847 3.415765 5.642137 6.465776 41 H 5.587205 5.717212 3.413990 5.323389 6.974514 42 H 4.944407 2.859159 3.757800 6.230399 5.516149 43 H 4.933503 5.329283 7.130312 5.814512 3.485269 44 H 6.436162 4.443558 4.780211 7.212099 7.011036 45 H 6.334642 6.774764 8.534208 6.909300 4.843470 46 H 4.538767 5.294415 6.183626 4.506953 3.701286 47 H 8.271929 8.666085 10.353208 8.622258 6.853581 48 H 7.011175 7.585606 8.538219 6.864831 6.119086 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618414 6.743389 0.000000 19 C 1.380334 2.780298 7.972729 0.000000 20 C 2.749364 1.388152 8.081096 2.420921 0.000000 21 C 3.410183 4.182554 6.835393 4.137852 4.804419 22 C 6.631301 7.218495 1.368562 7.985199 8.492137 23 C 2.357799 2.379833 8.595043 1.383288 1.382094 24 C 7.887253 7.714755 1.466506 9.230655 9.083079 25 C 4.525484 4.136482 7.346385 5.119522 4.767194 26 C 9.089895 9.062534 2.502921 10.450800 10.429985 27 C 8.090151 7.498758 2.474291 9.377696 8.863176 28 C 10.281854 10.051552 3.768555 11.632729 11.428959 29 C 9.405904 8.661283 3.750442 10.674884 10.012697 30 C 10.428255 9.876596 4.258808 11.739278 11.244468 31 C 11.771033 11.091090 5.685526 13.066008 12.446799 32 H 2.762392 3.830052 4.305485 3.980381 4.796179 33 H 4.117750 4.453519 3.629582 5.440120 5.704096 34 H 2.948161 4.200938 4.649663 4.234562 5.202921 35 H 4.558823 3.782805 4.044276 5.574250 4.941245 36 H 3.382805 2.935982 5.318169 4.157760 3.786397 37 H 4.561012 4.568257 4.300993 5.514456 5.516838 38 H 3.949660 2.843550 4.894619 4.995297 4.152093 39 H 3.343195 1.079627 6.517261 3.859880 2.142566 40 H 2.146529 3.859128 8.637462 1.078883 3.402859 41 H 3.828839 2.159428 8.837344 3.391428 1.079591 42 H 3.352312 4.695374 7.064566 4.016626 5.210415 43 H 7.543620 8.250134 2.210231 8.889182 9.512182 44 H 5.393104 4.649602 8.084442 5.858515 5.161954 45 H 9.206683 9.449167 2.733177 10.574487 10.794676 46 H 7.335851 6.550419 2.659923 8.574876 7.899314 47 H 11.206673 11.074423 4.641036 12.568252 12.452124 48 H 9.748026 8.748471 4.615035 10.958629 10.061704 21 22 23 24 25 21 C 0.000000 22 C 6.793701 0.000000 23 C 4.761509 8.800718 0.000000 24 C 7.894470 2.531961 9.737658 0.000000 25 C 2.087006 7.656743 5.202840 8.120692 0.000000 26 C 8.911813 3.018319 11.033245 1.399056 9.211091 27 C 8.136986 3.764813 9.690866 1.398694 8.027034 28 C 9.994387 4.398017 12.129388 2.417510 10.091080 29 C 9.307706 4.943786 10.916906 2.418221 9.018672 30 C 10.178077 5.202450 12.081153 2.792498 10.007088 31 C 11.433029 6.605730 13.345960 4.219235 11.119952 32 H 4.767443 4.221548 4.828845 5.677500 5.908414 33 H 3.238574 3.780565 6.088447 4.659853 3.879942 34 H 2.642441 4.405280 5.187713 5.935558 4.126642 35 H 6.315746 4.845784 5.702768 4.825115 6.493837 36 H 5.972671 5.788597 4.297499 6.343662 6.424696 37 H 6.863902 4.692876 5.909926 5.329672 7.510057 38 H 3.744493 5.590053 5.041209 5.597902 3.221766 39 H 4.668559 7.182814 3.363090 7.318367 4.214524 40 H 4.589331 8.502369 2.156370 9.958981 5.817362 41 H 5.635715 9.353863 2.136957 9.740482 5.275365 42 H 1.077117 6.821551 4.895505 8.236587 3.143422 43 H 7.509652 1.076279 9.768044 2.938033 8.440532 44 H 3.127857 8.504076 5.728033 8.730780 1.077052 45 H 9.002200 2.719911 11.277104 2.156546 9.519838 46 H 7.558879 4.026789 8.790204 2.139380 7.346738 47 H 10.826474 5.056093 13.115483 3.397031 10.980953 48 H 9.680039 5.882104 11.067681 3.398027 9.178239 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382022 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799045 6.117863 8.060054 7.492228 8.367234 33 H 5.702450 5.011265 6.811500 6.242514 7.048820 34 H 6.925493 6.452456 8.162659 7.764431 8.537430 35 H 6.176637 4.575068 7.102040 5.756530 6.926066 36 H 7.653054 6.268437 8.693753 7.497710 8.629630 37 H 6.516282 5.460098 7.589776 6.700523 7.673682 38 H 6.892697 5.300878 7.758082 6.379030 7.537737 39 H 8.694737 6.924725 9.575930 7.995200 9.268720 40 H 11.122368 10.211522 12.352707 11.536015 12.546710 41 H 11.112854 9.387597 12.037051 10.457379 11.742784 42 H 9.188900 8.633354 10.350439 9.859219 10.659934 43 H 2.908915 4.307659 4.241899 5.305518 5.281801 44 H 9.824007 8.497540 10.602608 9.381375 10.402788 45 H 1.080645 3.393946 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366931 3.319217 0.000000 34 H 9.907300 2.561738 1.772711 0.000000 35 H 8.161518 3.051414 4.244646 4.686010 0.000000 36 H 9.898749 2.502801 4.719375 4.513345 1.770776 37 H 8.971057 2.478405 4.894427 4.821808 1.768307 38 H 8.710348 4.021775 2.544105 3.481984 3.453647 39 H 10.415069 4.277503 4.487890 4.651850 3.448394 40 H 13.899889 4.516048 6.118430 4.701687 6.457456 41 H 12.880621 5.765099 6.551789 6.204427 5.487489 42 H 11.960918 4.685859 3.630729 2.540688 6.707719 43 H 6.614789 5.155001 4.595966 5.165228 5.903913 44 H 11.428307 6.842704 4.767073 5.174615 7.102707 45 H 4.570367 6.834738 5.860404 6.894772 6.662647 46 H 4.584830 5.545407 4.571661 5.994129 3.685985 47 H 2.667563 8.937708 7.673617 8.976337 8.129322 48 H 2.667334 8.014719 6.760917 8.326122 5.952602 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934690 4.792289 0.000000 39 H 3.059910 4.607865 2.382209 0.000000 40 H 4.979664 6.182972 5.966931 4.938683 0.000000 41 H 4.435883 6.201000 4.706998 2.493517 4.286020 42 H 6.207193 6.988974 4.556901 5.337646 4.232742 43 H 6.830368 5.665969 6.565116 8.234295 9.340530 44 H 7.101962 8.264597 3.738744 4.570575 6.585056 45 H 7.988401 6.767982 7.382714 9.192972 11.158986 46 H 5.410799 4.805365 4.443872 5.922227 9.458589 47 H 9.688873 8.520327 8.766488 10.624768 13.251605 48 H 7.717815 7.077384 6.503267 7.978782 11.875487 41 42 43 44 45 41 H 0.000000 42 H 6.127910 0.000000 43 H 10.392739 7.468057 0.000000 44 H 5.469965 4.156116 9.291527 0.000000 45 H 11.550869 9.159921 2.245345 10.209920 0.000000 46 H 8.376709 8.114585 4.776055 7.789851 4.281942 47 H 13.082103 11.137675 4.689763 11.500099 2.448499 48 H 10.400391 10.316734 6.323663 9.432724 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473897 4.291113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900260 0.0620538 0.0603307 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5104289177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4706117408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000000 0.000004 0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3417 2630. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 5 cycles NFock= 5 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 0.000000487 -0.000003294 -0.000002164 2 9 0.000000278 -0.000003357 -0.000000956 3 9 0.000000239 -0.000000021 -0.000000442 4 8 -0.000000121 0.000001269 0.000000561 5 7 -0.000000273 -0.000001829 0.000002716 6 7 0.000000484 0.000000293 -0.000001363 7 7 -0.000000898 -0.000000338 0.000003920 8 7 -0.000000995 -0.000002127 0.000004984 9 7 -0.000000381 0.000004943 0.000000341 10 6 0.000000215 -0.000000264 -0.000000028 11 6 0.000000324 -0.000000424 -0.000001606 12 6 -0.000000127 -0.000001532 0.000001504 13 6 -0.000000094 -0.000000200 -0.000000432 14 6 0.000000665 0.000000774 -0.000003323 15 6 0.000000502 -0.000001006 -0.000001573 16 6 -0.000000020 -0.000001925 -0.000000153 17 6 -0.000000065 0.000001411 0.000000206 18 6 -0.000000004 -0.000000828 -0.000001384 19 6 0.000000639 -0.000001700 -0.000000466 20 6 -0.000000205 0.000001429 0.000000062 21 6 -0.000000574 -0.000003016 0.000003724 22 6 0.000000665 -0.000002407 -0.000001573 23 6 -0.000000055 -0.000000050 -0.000000829 24 6 0.000000384 0.000000518 -0.000000822 25 6 -0.000001296 -0.000000482 0.000005482 26 6 0.000000344 -0.000000146 -0.000001004 27 6 -0.000000023 0.000002452 -0.000001062 28 6 -0.000000024 0.000000874 -0.000000283 29 6 -0.000000360 0.000003438 -0.000000169 30 6 -0.000000087 0.000002890 -0.000000516 31 6 -0.000000348 0.000003852 0.000000175 32 1 0.000000731 -0.000001834 -0.000002432 33 1 -0.000000243 -0.000001650 0.000001806 34 1 -0.000000020 -0.000003307 0.000000611 35 1 0.000000449 0.000002213 -0.000002627 36 1 0.000000675 0.000001358 -0.000003150 37 1 0.000000897 0.000000768 -0.000004438 38 1 -0.000000690 0.000001371 0.000001973 39 1 -0.000000243 0.000002634 0.000000510 40 1 0.000000365 -0.000002986 -0.000001017 41 1 -0.000000258 0.000002746 0.000000204 42 1 -0.000000453 -0.000004181 0.000003094 43 1 0.000000631 -0.000003362 -0.000001715 44 1 -0.000001347 0.000000371 0.000006214 45 1 0.000000420 -0.000001554 -0.000001381 46 1 0.000000005 0.000002874 -0.000000481 47 1 0.000000156 0.000000435 -0.000000700 48 1 -0.000000352 0.000004910 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001839 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 0.000000090 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= -1.05D-11 DEPred=-4.30D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00102 0.00238 0.00332 0.00359 0.00615 Eigenvalues --- 0.00833 0.01005 0.01338 0.01449 0.01608 Eigenvalues --- 0.01761 0.01868 0.01956 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02203 0.02229 0.02236 Eigenvalues --- 0.02239 0.02246 0.02257 0.02278 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02517 Eigenvalues --- 0.02552 0.02616 0.03291 0.03627 0.04069 Eigenvalues --- 0.04959 0.05215 0.05464 0.05553 0.05667 Eigenvalues --- 0.05706 0.05753 0.06013 0.06473 0.06622 Eigenvalues --- 0.07744 0.08294 0.08635 0.09391 0.12499 Eigenvalues --- 0.14862 0.15374 0.15544 0.15935 0.15988 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16023 0.16054 0.16090 0.16532 0.17448 Eigenvalues --- 0.18126 0.19987 0.20500 0.21954 0.22151 Eigenvalues --- 0.22847 0.22900 0.23087 0.23980 0.24064 Eigenvalues --- 0.24294 0.24656 0.24754 0.24982 0.25064 Eigenvalues --- 0.25238 0.25905 0.26667 0.27007 0.27753 Eigenvalues --- 0.28661 0.29432 0.29893 0.30633 0.32051 Eigenvalues --- 0.33276 0.33957 0.34464 0.34873 0.34992 Eigenvalues --- 0.35047 0.35142 0.35321 0.35433 0.35796 Eigenvalues --- 0.35936 0.35945 0.35974 0.36017 0.36062 Eigenvalues --- 0.36145 0.36340 0.36480 0.36541 0.36888 Eigenvalues --- 0.37655 0.41534 0.42452 0.43018 0.43406 Eigenvalues --- 0.43812 0.45033 0.45683 0.46306 0.46906 Eigenvalues --- 0.47197 0.47434 0.47928 0.48205 0.48418 Eigenvalues --- 0.48690 0.49747 0.50075 0.51145 0.52707 Eigenvalues --- 0.53532 0.53813 0.56103 0.57422 0.61704 Eigenvalues --- 0.65458 0.66849 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.45451038D-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: 0.53793 0.46207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003799 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 3.29451 -0.00000 -0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 0.00000 3.23222 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 0.00000 2.53021 R10 2.44749 0.00000 -0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 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-3.14092 D115 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.219674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565485 2.600280 2 9 0 -3.557369 -0.953278 1.730704 3 9 0 -6.923476 -0.956974 -1.511509 4 8 0 -0.782676 0.321536 -1.211050 5 7 0 -2.189093 1.986015 0.814442 6 7 0 1.564799 -1.041876 0.234391 7 7 0 -1.981108 2.728930 -0.293629 8 7 0 -3.804549 3.455155 0.809599 9 7 0 8.665336 0.763700 -1.745519 10 6 0 -1.503734 -0.182161 -0.113749 11 6 0 -0.863233 -1.543681 0.272809 12 6 0 -1.379946 0.813900 1.058767 13 6 0 -2.968527 -0.394380 -0.486964 14 6 0 -0.774307 -2.471413 -0.935554 15 6 0 0.493056 -1.361764 0.887437 16 6 0 -3.929557 -0.772178 0.443540 17 6 0 -3.407222 -0.214724 -1.795967 18 6 0 2.657872 -0.933091 1.062687 19 6 0 -5.260602 -0.967893 0.134777 20 6 0 -4.734067 -0.400683 -2.159105 21 6 0 -3.284836 2.422223 1.448321 22 6 0 2.398484 -1.180496 2.383472 23 6 0 -5.637347 -0.774456 -1.182087 24 6 0 3.955097 -0.572922 0.481200 25 6 0 -2.974927 3.596992 -0.248578 26 6 0 5.120984 -0.531457 1.253437 27 6 0 4.035275 -0.262115 -0.880165 28 6 0 6.332763 -0.187353 0.687109 29 6 0 5.242383 0.082622 -1.458117 30 6 0 6.399843 0.122213 -0.675540 31 6 0 7.649628 0.476281 -1.265671 32 1 0 -1.516945 -1.985105 1.025719 33 1 0 -0.337422 1.115218 1.143662 34 1 0 -1.704078 0.377423 1.998304 35 1 0 -0.100704 -2.048378 -1.676388 36 1 0 -1.755746 -2.607444 -1.386683 37 1 0 -0.394039 -3.445210 -0.632490 38 1 0 -1.025539 1.257950 -1.301465 39 1 0 -2.679311 0.072136 -2.539910 40 1 0 -5.971866 -1.256564 0.892906 41 1 0 -5.067177 -0.260439 -3.176398 42 1 0 -3.652476 1.968843 2.353566 43 1 0 3.073158 -1.159042 3.221762 44 1 0 -3.096758 4.356185 -1.002782 45 1 0 5.086796 -0.774489 2.305843 46 1 0 3.134877 -0.294354 -1.474965 47 1 0 7.228215 -0.159001 1.290639 48 1 0 5.295542 0.321896 -2.510304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432946 0.000000 3 F 8.723522 4.673610 0.000000 4 O 4.519326 4.240046 6.279673 0.000000 5 N 4.941444 3.369148 6.040332 2.975083 0.000000 6 N 2.557700 5.336986 8.666383 3.075521 4.857602 7 N 5.852735 4.487893 6.284594 2.841381 1.350186 8 N 7.008707 4.510411 5.880657 4.799407 2.183596 9 N 9.328719 12.822896 15.685233 9.473442 11.219006 10 C 3.787004 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119680 6.344648 2.384819 3.809203 12 C 3.543714 2.883676 6.361842 2.398171 1.445084 13 C 4.970029 2.361600 4.124055 2.411386 2.822668 14 C 3.954052 4.142354 6.359051 2.806516 4.993272 15 C 1.743380 4.157392 7.805366 2.977354 4.290324 16 C 5.209879 1.352076 3.580492 3.719777 3.282439 17 C 6.196921 3.606302 3.604982 2.741888 3.625096 18 C 2.533554 6.251071 9.921154 4.310608 5.663557 19 C 6.520473 2.334137 2.339984 4.850330 4.315285 20 C 7.351258 4.101291 2.349969 4.127215 4.584234 21 C 5.785970 3.398238 5.780940 4.212594 1.338929 22 C 1.710415 5.995825 10.105433 5.029559 5.790899 23 C 7.461951 3.583662 1.340134 4.976933 4.847348 24 C 3.971548 7.625161 11.066243 5.109820 6.664104 25 C 6.972330 4.996174 6.158298 4.057208 2.083937 26 C 4.692824 8.701697 12.365072 6.454029 7.743875 27 C 4.962941 8.058696 10.998893 4.864440 6.831437 28 C 6.063828 9.974490 13.459350 7.381832 8.795554 29 C 6.277196 9.416863 12.210313 6.034854 8.000892 30 C 6.748620 10.300135 13.393070 7.205212 8.914238 31 C 8.171460 11.688400 14.645478 8.433900 10.168904 32 H 2.788691 2.392698 6.060129 3.295888 4.033140 33 H 3.237587 3.871867 7.397298 2.524451 2.072526 34 H 3.184455 2.297186 6.429737 3.339470 2.055320 35 H 4.386364 4.975546 6.911481 2.509605 5.180920 36 H 4.820882 3.962350 5.426331 3.091381 5.112006 37 H 3.909493 4.669162 7.042552 3.830685 5.900342 38 H 5.131684 4.527001 6.303624 0.971611 2.522102 39 H 6.390380 4.478906 4.486604 2.329226 3.892932 40 H 6.938439 2.573651 2.603176 5.817622 4.982955 41 H 8.298652 5.180656 2.588989 4.749552 5.408949 42 H 5.648010 2.989280 5.847961 4.863729 2.123838 43 H 2.442648 6.799227 11.062431 6.058828 6.586188 44 H 7.925652 5.989533 6.567514 4.655829 3.121516 45 H 4.421968 8.665122 12.603655 6.929683 7.923587 46 H 4.891783 7.449608 10.080222 3.974442 6.227851 47 H 6.760982 10.823741 14.448500 8.406173 9.670241 48 H 7.097710 9.898801 12.326293 6.215528 8.357212 6 7 8 9 10 6 N 0.000000 7 N 5.203003 0.000000 8 N 7.027379 2.251544 0.000000 9 N 7.589320 10.923227 13.010403 0.000000 10 C 3.205653 2.955451 4.401862 10.342501 0.000000 11 C 2.479642 4.452606 5.824761 10.009559 1.553514 12 C 3.577014 2.420271 3.594024 10.429489 1.543455 13 C 4.635801 3.281378 4.147159 11.758906 1.526415 14 C 2.980564 5.376988 6.881288 10.011436 2.539311 15 C 1.295157 4.924448 6.455864 8.845124 2.526066 16 C 5.504946 4.074018 4.244993 12.875645 2.557989 17 C 5.433924 3.599433 4.518280 12.112247 2.540509 18 C 1.375761 6.063838 7.815602 6.845053 4.389404 19 C 6.826529 4.960354 4.705192 14.158590 3.846192 20 C 6.768727 4.566537 4.954260 13.456257 3.829658 21 C 6.082152 2.197309 1.320991 12.480301 3.520682 22 C 2.309284 6.452233 7.902148 7.752542 4.739208 23 C 7.344987 5.141123 5.021510 14.396184 4.310326 24 C 2.448338 6.836748 8.749020 5.378772 5.505043 25 C 6.508570 1.320317 1.352083 12.073281 4.057658 26 C 3.734358 7.966382 9.785458 4.820125 6.773337 27 C 2.820197 6.744423 8.839470 4.820643 5.592352 28 C 4.865043 8.864931 10.772556 3.501868 7.877315 29 C 4.201631 7.780605 9.917837 3.501867 6.883861 30 C 5.055762 8.785282 10.837147 2.586275 7.929363 31 C 6.448265 9.938329 12.015765 1.159537 9.249028 32 H 3.318588 4.917139 5.905613 10.904794 2.132878 33 H 3.016335 2.715065 4.196174 9.461532 2.150479 34 H 3.976350 3.295344 3.911193 11.031327 2.194093 35 H 2.727274 5.317011 7.084311 9.206303 2.809466 36 H 4.013091 5.451830 6.765823 10.958664 2.750613 37 H 3.219401 6.383856 7.831107 10.051171 3.485399 38 H 3.789183 2.023024 4.123978 9.713626 1.926982 39 H 5.191362 3.548495 4.891849 11.393434 2.707933 40 H 7.568425 5.763521 5.186954 15.009678 4.704455 41 H 7.498482 5.174022 5.593571 13.844789 4.699369 42 H 6.385553 3.221622 2.148508 13.037767 3.915553 43 H 3.348621 7.281478 8.626251 7.722906 5.746989 44 H 7.238769 2.096552 2.144190 12.320895 4.891287 45 H 4.094737 8.305810 9.959149 5.620099 7.045592 46 H 2.438408 6.058804 8.211801 5.637256 4.835516 47 H 5.828328 9.780679 11.619613 3.483525 8.844195 48 H 4.828216 7.978540 10.180900 3.483619 7.226874 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054488 0.000000 15 C 1.500127 2.875936 3.848034 2.482100 0.000000 16 C 3.166498 3.065071 1.390018 3.839909 4.483766 17 C 3.538057 3.649304 1.392199 3.572842 4.871194 18 C 3.659906 4.399542 5.860716 4.259020 2.213798 19 C 4.437053 4.368985 2.443171 4.851084 5.816030 20 C 4.712112 4.804168 2.431713 4.633001 6.126003 21 C 4.793160 2.523303 3.432001 5.994438 5.376394 22 C 3.901999 4.473141 6.136952 4.769591 2.429328 23 C 5.049811 5.066533 2.783928 5.156510 6.496899 24 C 4.919564 5.542522 6.993268 5.289492 3.573938 25 C 5.581901 3.463916 3.998490 6.491549 6.156842 26 C 6.147932 6.641534 8.275745 6.581000 4.716045 27 C 5.192989 5.851656 7.016077 5.293027 4.108644 28 C 7.334414 7.786304 9.377382 7.639398 5.959996 29 C 6.551299 7.122129 8.281891 6.557189 5.490354 30 C 7.511780 8.000711 9.384497 7.633016 6.287704 31 C 8.883466 9.330070 10.682212 8.930876 7.696155 32 H 1.090444 2.802551 2.631674 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168684 2.625030 34 H 2.715694 1.085498 2.893280 4.193789 3.014332 35 H 2.153030 4.160549 3.517790 1.086985 2.719777 36 H 2.163813 4.222209 2.679176 1.088689 3.432266 37 H 2.157666 4.687471 3.994588 1.088454 2.727244 38 H 3.217735 2.427648 2.677463 3.755683 3.736352 39 H 3.717579 3.897311 2.125057 3.559865 4.885355 40 H 5.154133 5.039847 3.415765 5.642140 6.465780 41 H 5.587207 5.717211 3.413990 5.323394 6.974516 42 H 4.944416 2.859159 3.757822 6.230412 5.516150 43 H 4.933503 5.329277 7.130310 5.814514 3.485269 44 H 6.436162 4.443558 4.780207 7.212100 7.011037 45 H 6.334645 6.774728 8.534195 6.909322 4.843471 46 H 4.538768 5.294493 6.183663 4.506913 3.701287 47 H 8.271931 8.666069 10.353204 8.622270 6.853582 48 H 7.011177 7.585676 8.538254 6.864800 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618418 6.743392 0.000000 19 C 1.380333 2.780297 7.972732 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410197 4.182568 6.835395 4.137867 4.804435 22 C 6.631301 7.218494 1.368562 7.985200 8.492137 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887261 7.714762 1.466507 9.230662 9.083086 25 C 4.525482 4.136480 7.346394 5.119516 4.767189 26 C 9.089893 9.062532 2.502921 10.450798 10.429984 27 C 8.090173 7.498780 2.474292 9.377715 8.863196 28 C 10.281855 10.051554 3.768555 11.632731 11.428962 29 C 9.405927 8.661307 3.750443 10.674905 10.012718 30 C 10.428268 9.876610 4.258808 11.739290 11.244481 31 C 11.771048 11.091106 5.685526 13.066022 12.446814 32 H 2.762394 3.830054 4.305484 3.980385 4.796183 33 H 4.117750 4.453520 3.629588 5.440120 5.704096 34 H 2.948157 4.200933 4.649671 4.234557 5.202916 35 H 4.558826 3.782810 4.044273 5.574254 4.941251 36 H 3.382806 2.935984 5.318167 4.157762 3.786400 37 H 4.561012 4.568260 4.300992 5.514456 5.516842 38 H 3.949656 2.843540 4.894629 4.995290 4.152083 39 H 3.343195 1.079627 6.517263 3.859879 2.142567 40 H 2.146529 3.859128 8.637467 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352337 4.695396 7.064565 4.016655 5.210441 43 H 7.543619 8.250132 2.210231 8.889183 9.512182 44 H 5.393098 4.649596 8.084452 5.858505 5.161944 45 H 9.206671 9.449155 2.733178 10.574477 10.794667 46 H 7.335885 6.550454 2.659925 8.574904 7.899344 47 H 11.206669 11.074420 4.641036 12.568249 12.452122 48 H 9.748058 8.748505 4.615036 10.958658 10.061735 21 22 23 24 25 21 C 0.000000 22 C 6.793689 0.000000 23 C 4.761524 8.800719 0.000000 24 C 7.894482 2.531961 9.737665 0.000000 25 C 2.087006 7.656737 5.202833 8.120714 0.000000 26 C 8.911790 3.018316 11.033245 1.399057 9.211076 27 C 8.137047 3.764815 9.690885 1.398694 8.027113 28 C 9.994375 4.398014 12.129390 2.417510 10.091079 29 C 9.307770 4.943787 10.916927 2.418221 9.018757 30 C 10.178106 5.202449 12.081165 2.792498 10.007133 31 C 11.433064 6.605730 13.345974 4.219235 11.120004 32 H 4.767449 4.221548 4.828850 5.677500 5.908414 33 H 3.238569 3.780556 6.088447 4.659870 3.879945 34 H 2.642439 4.405279 5.187708 5.935573 4.126641 35 H 6.315756 4.845784 5.702773 4.825110 6.493843 36 H 5.972681 5.788598 4.297503 6.343658 6.424696 37 H 6.863909 4.692882 5.909929 5.329665 7.510059 38 H 3.744499 5.590054 5.041200 5.597921 3.221770 39 H 4.668571 7.182811 3.363090 7.318373 4.214523 40 H 4.589345 8.502372 2.156370 9.958989 5.817356 41 H 5.635729 9.353863 2.136957 9.740488 5.275359 42 H 1.077117 6.821535 4.895534 8.236595 3.143421 43 H 7.509636 1.076279 9.768044 2.938032 8.440525 44 H 3.127857 8.504071 5.728021 8.730805 1.077052 45 H 9.002140 2.719906 11.277096 2.156547 9.519785 46 H 7.558975 4.026793 8.790232 2.139380 7.346857 47 H 10.826441 5.056090 13.115481 3.397031 10.980929 48 H 9.680132 5.882106 11.067710 3.398028 9.178361 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799047 6.117861 8.060055 7.492226 8.367234 33 H 5.702436 5.011327 6.811497 6.242574 7.048851 34 H 6.925486 6.452501 8.162660 7.764476 8.537454 35 H 6.176645 4.575044 7.102044 5.756508 6.926058 36 H 7.653062 6.268417 8.693758 7.497691 8.629623 37 H 6.516299 5.460060 7.589785 6.700486 7.673669 38 H 6.892694 5.300936 7.758088 6.379090 7.537770 39 H 8.694734 6.924748 9.575932 7.995226 9.268734 40 H 11.122368 10.211541 12.352710 11.536035 12.546722 41 H 11.112853 9.387615 12.037054 10.457400 11.742797 42 H 9.188872 8.633406 10.350423 9.859273 10.659955 43 H 2.908910 4.307662 4.241895 5.305519 5.281800 44 H 9.823993 8.497624 10.602610 9.381468 10.402838 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399797 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366964 3.319214 0.000000 34 H 9.907327 2.561734 1.772711 0.000000 35 H 8.161509 3.051414 4.244650 4.686009 0.000000 36 H 9.898740 2.502802 4.719375 4.513341 1.770776 37 H 8.971041 2.478403 4.894428 4.821805 1.768307 38 H 8.710385 4.021774 2.544116 3.481985 3.453649 39 H 10.415085 4.277505 4.487892 4.651846 3.448400 40 H 13.899903 4.516053 6.118430 4.701684 6.457460 41 H 12.880635 5.765103 6.551789 6.204422 5.487496 42 H 11.960944 4.685870 3.630720 2.540685 6.707733 43 H 6.614788 5.155000 4.595956 5.165226 5.903914 44 H 11.428367 6.842703 4.767078 5.174613 7.102711 45 H 4.570367 6.834742 5.860358 6.894741 6.662666 46 H 4.584829 5.545404 4.571757 5.994195 3.685940 47 H 2.667563 8.937710 7.673597 8.976325 8.129333 48 H 2.667334 8.014717 6.760999 8.326182 5.952569 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934684 4.792289 0.000000 39 H 3.059911 4.607868 2.382198 0.000000 40 H 4.979666 6.182973 5.966925 4.938682 0.000000 41 H 4.435887 6.201005 4.706987 2.493517 4.286020 42 H 6.207210 6.988985 4.556909 5.337664 4.232770 43 H 6.830369 5.665975 6.565116 8.234292 9.340532 44 H 7.101960 8.264598 3.738746 4.570569 6.585046 45 H 7.988420 6.768020 7.382690 9.192960 11.158978 46 H 5.410765 4.805300 4.443963 5.922264 9.458616 47 H 9.688885 8.520349 8.766482 10.624764 13.251603 48 H 7.717786 7.077330 6.503349 7.978818 11.875515 41 42 43 44 45 41 H 0.000000 42 H 6.127935 0.000000 43 H 10.392738 7.468037 0.000000 44 H 5.469953 4.156116 9.291521 0.000000 45 H 11.550861 9.159859 2.245334 10.209866 0.000000 46 H 8.376737 8.114670 4.776060 7.789977 4.281943 47 H 13.082102 11.137638 4.689757 11.500076 2.448498 48 H 10.400420 10.316816 6.323666 9.432857 4.943776 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900266 0.0620535 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5094461522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4696289927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1648 1487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 619. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000664 -0.000003264 -0.000001986 2 9 0.000000416 -0.000003391 -0.000000810 3 9 0.000000122 -0.000000038 -0.000000544 4 8 -0.000000232 0.000001390 0.000000627 5 7 -0.000000514 -0.000001768 0.000003002 6 7 0.000000281 0.000000119 -0.000001361 7 7 -0.000000850 -0.000000168 0.000003944 8 7 -0.000000961 -0.000002248 0.000005053 9 7 -0.000000428 0.000004895 0.000000398 10 6 -0.000000006 -0.000000292 0.000000015 11 6 0.000000470 -0.000000652 -0.000001836 12 6 -0.000000155 -0.000001857 0.000001311 13 6 0.000000066 -0.000000228 -0.000000107 14 6 0.000000618 0.000001025 -0.000003087 15 6 0.000000483 -0.000001021 -0.000001786 16 6 0.000000225 -0.000001750 -0.000000576 17 6 -0.000000136 0.000001390 0.000000120 18 6 0.000000377 -0.000000614 -0.000001367 19 6 0.000000245 -0.000001748 -0.000000723 20 6 -0.000000112 0.000001477 0.000000013 21 6 -0.000000676 -0.000002890 0.000003638 22 6 0.000000511 -0.000002479 -0.000001689 23 6 0.000000124 -0.000000103 -0.000000357 24 6 0.000000151 0.000000514 -0.000000996 25 6 -0.000001146 -0.000000531 0.000005224 26 6 0.000000220 -0.000000161 -0.000001051 27 6 -0.000000029 0.000002370 -0.000000549 28 6 0.000000093 0.000000949 -0.000000672 29 6 -0.000000207 0.000003499 -0.000000218 30 6 -0.000000145 0.000002783 -0.000000260 31 6 -0.000000221 0.000003972 0.000000060 32 1 0.000000652 -0.000001829 -0.000002390 33 1 -0.000000248 -0.000001637 0.000001648 34 1 0.000000027 -0.000003183 0.000000806 35 1 0.000000433 0.000002205 -0.000002598 36 1 0.000000616 0.000001324 -0.000003204 37 1 0.000000934 0.000000725 -0.000004440 38 1 -0.000000521 0.000001436 0.000001912 39 1 -0.000000269 0.000002603 0.000000458 40 1 0.000000432 -0.000002970 -0.000001023 41 1 -0.000000231 0.000002739 0.000000234 42 1 -0.000000408 -0.000004237 0.000003093 43 1 0.000000605 -0.000003400 -0.000001668 44 1 -0.000001407 0.000000403 0.000006247 45 1 0.000000408 -0.000001585 -0.000001338 46 1 -0.000000062 0.000002896 -0.000000538 47 1 0.000000134 0.000000412 -0.000000717 48 1 -0.000000343 0.000004918 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 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= 1.50D-11 DEPred=-3.22D-11 R=-4.66D-01 Trust test=-4.66D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00096 0.00249 0.00349 0.00356 0.00626 Eigenvalues --- 0.00830 0.01005 0.01337 0.01453 0.01608 Eigenvalues --- 0.01770 0.01868 0.01956 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02206 0.02230 0.02235 Eigenvalues --- 0.02239 0.02246 0.02257 0.02278 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02517 Eigenvalues --- 0.02552 0.02616 0.03288 0.03631 0.04050 Eigenvalues --- 0.04961 0.05214 0.05466 0.05559 0.05668 Eigenvalues --- 0.05709 0.05753 0.06019 0.06481 0.06622 Eigenvalues --- 0.07768 0.08281 0.08639 0.09371 0.12558 Eigenvalues --- 0.14868 0.15424 0.15559 0.15956 0.15989 Eigenvalues --- 0.15997 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16024 0.16052 0.16089 0.16595 0.17446 Eigenvalues --- 0.18074 0.20021 0.20464 0.21962 0.22156 Eigenvalues --- 0.22818 0.22852 0.23128 0.24007 0.24049 Eigenvalues --- 0.24304 0.24661 0.24752 0.24983 0.25069 Eigenvalues --- 0.25235 0.25905 0.26634 0.27008 0.27663 Eigenvalues --- 0.28614 0.29461 0.29891 0.30561 0.31905 Eigenvalues --- 0.33315 0.33973 0.34401 0.34914 0.34992 Eigenvalues --- 0.35046 0.35170 0.35323 0.35479 0.35828 Eigenvalues --- 0.35936 0.35944 0.35972 0.36017 0.36066 Eigenvalues --- 0.36149 0.36338 0.36490 0.36564 0.36911 Eigenvalues --- 0.37572 0.41549 0.42447 0.43019 0.43378 Eigenvalues --- 0.43757 0.44998 0.45563 0.46328 0.46993 Eigenvalues --- 0.47276 0.47452 0.48070 0.48211 0.48443 Eigenvalues --- 0.48695 0.49936 0.50158 0.51174 0.52665 Eigenvalues --- 0.53533 0.53839 0.56061 0.57433 0.61565 Eigenvalues --- 0.65459 0.66800 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.27392429D-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: 0.96071 0.03929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001033 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23222 0.00000 -0.00000 0.00000 0.00000 3.23222 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 0.00000 2.65754 R6 1.83608 0.00000 -0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 -0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 -0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 -0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 -0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 -0.00000 -0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 -0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 -0.00000 0.00000 0.00000 2.64137 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0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 0.00000 1.88104 A24 1.89094 0.00000 -0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 -0.00000 0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 -0.00000 0.00000 2.11103 A29 2.03379 -0.00000 -0.00000 0.00000 -0.00000 2.03379 A30 1.91685 0.00000 -0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 -0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 -0.00000 0.00000 0.00000 1.90166 A34 1.89806 -0.00000 -0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 -0.00000 -0.00000 -0.00000 1.89498 A36 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0.00000 0.00000 1.92603 A55 2.14132 0.00000 -0.00000 0.00000 -0.00000 2.14132 A56 2.21582 -0.00000 0.00000 -0.00000 -0.00000 2.21582 A57 1.92423 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 -0.00000 -0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 0.00000 -0.00000 0.00000 0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 -0.00000 -0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 0.00000 -0.00000 0.00000 2.12417 A64 2.08427 -0.00000 -0.00000 0.00000 0.00000 2.08427 A65 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 0.00000 -0.00000 0.00000 0.00000 2.00379 A67 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 -0.00000 -0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 0.00000 -0.00000 0.00000 0.00000 2.10854 A70 2.09962 0.00000 -0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 0.00000 0.00000 0.00000 0.00000 2.10892 A73 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0.00000 0.00000 -0.81164 D7 1.31091 -0.00000 0.00000 0.00000 0.00000 1.31091 D8 3.02667 -0.00000 -0.00000 -0.00000 -0.00000 3.02666 D9 0.01454 -0.00000 0.00000 0.00000 0.00000 0.01454 D10 -1.01170 -0.00000 -0.00000 -0.00000 -0.00000 -1.01171 D11 1.06392 -0.00000 -0.00000 -0.00000 -0.00000 1.06392 D12 3.13120 -0.00000 -0.00000 -0.00000 -0.00000 3.13120 D13 1.97050 -0.00000 -0.00000 -0.00001 -0.00001 1.97049 D14 -2.23707 -0.00000 -0.00000 -0.00001 -0.00001 -2.23708 D15 -0.16978 -0.00000 -0.00000 -0.00001 -0.00001 -0.16979 D16 -0.02092 0.00000 -0.00000 -0.00000 -0.00000 -0.02092 D17 3.12702 -0.00000 -0.00000 0.00000 0.00000 3.12702 D18 -3.01597 0.00000 0.00000 0.00000 0.00000 -3.01597 D19 0.13197 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.13121 0.00000 0.00000 0.00000 0.00000 3.13121 D22 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D23 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D24 -0.00389 -0.00000 0.00000 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3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D102 0.00772 -0.00000 0.00000 -0.00000 0.00000 0.00772 D103 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D104 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D105 3.14032 0.00000 -0.00000 0.00000 0.00000 3.14032 D106 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 -0.00000 0.00000 -0.00000 -0.00154 D108 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 -0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13432 -0.00000 -0.00000 -0.00000 -0.00000 3.13432 D112 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D114 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00021 0.00000 -0.00000 0.00000 0.00000 0.00021 D118 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 -0.00000 0.00000 0.00000 -0.00145 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 0.000010 0.000004 NO Predicted change in Energy=-1.354852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746126 -1.565468 2.600285 2 9 0 -3.557373 -0.953288 1.730701 3 9 0 -6.923470 -0.956980 -1.511521 4 8 0 -0.782674 0.321545 -1.211041 5 7 0 -2.189103 1.986016 0.814449 6 7 0 1.564802 -1.041874 0.234393 7 7 0 -1.981112 2.728936 -0.293618 8 7 0 -3.804567 3.455147 0.809597 9 7 0 8.665341 0.763678 -1.745531 10 6 0 -1.503735 -0.182156 -0.113744 11 6 0 -0.863231 -1.543675 0.272813 12 6 0 -1.379954 0.813903 1.058775 13 6 0 -2.968526 -0.394378 -0.486964 14 6 0 -0.774304 -2.471406 -0.935550 15 6 0 0.493058 -1.361757 0.887441 16 6 0 -3.929557 -0.772183 0.443537 17 6 0 -3.407218 -0.214717 -1.795967 18 6 0 2.657875 -0.933085 1.062688 19 6 0 -5.260600 -0.967902 0.134768 20 6 0 -4.734061 -0.400679 -2.159109 21 6 0 -3.284853 2.422216 1.448320 22 6 0 2.398487 -1.180482 2.383474 23 6 0 -5.637342 -0.774460 -1.182096 24 6 0 3.955101 -0.572922 0.481199 25 6 0 -2.974936 3.596993 -0.248572 26 6 0 5.120988 -0.531458 1.253434 27 6 0 4.035277 -0.262120 -0.880168 28 6 0 6.332768 -0.187359 0.687104 29 6 0 5.242387 0.082612 -1.458122 30 6 0 6.399848 0.122201 -0.675547 31 6 0 7.649633 0.476264 -1.265681 32 1 0 -1.516941 -1.985101 1.025724 33 1 0 -0.337430 1.115223 1.143675 34 1 0 -1.704088 0.377423 1.998310 35 1 0 -0.100703 -2.048369 -1.676385 36 1 0 -1.755743 -2.607441 -1.386678 37 1 0 -0.394032 -3.445203 -0.632487 38 1 0 -1.025538 1.257959 -1.301453 39 1 0 -2.679306 0.072148 -2.539906 40 1 0 -5.971866 -1.256578 0.892895 41 1 0 -5.067169 -0.260431 -3.176403 42 1 0 -3.652499 1.968831 2.353560 43 1 0 3.073161 -1.159024 3.221764 44 1 0 -3.096764 4.356188 -1.002774 45 1 0 5.086800 -0.774487 2.305841 46 1 0 3.134879 -0.294358 -1.474967 47 1 0 7.228221 -0.159008 1.290632 48 1 0 5.295544 0.321882 -2.510311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432949 0.000000 3 F 8.723526 4.673610 0.000000 4 O 4.519320 4.240046 6.279673 0.000000 5 N 4.941439 3.369152 6.040331 2.975082 0.000000 6 N 2.557700 5.336990 8.666382 3.075522 4.857611 7 N 5.852726 4.487899 6.284598 2.841382 1.350186 8 N 7.008704 4.510414 5.880647 4.799403 2.183596 9 N 9.328719 12.822905 15.685231 9.473445 11.219027 10 C 3.787001 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119679 6.344649 2.384819 3.809203 12 C 3.543709 2.883678 6.361841 2.398171 1.445084 13 C 4.970029 2.361600 4.124055 2.411386 2.822667 14 C 3.954055 4.142348 6.359047 2.806518 4.993272 15 C 1.743381 4.157394 7.805367 2.977352 4.290326 16 C 5.209882 1.352076 3.580492 3.719777 3.282441 17 C 6.196921 3.606302 3.604981 2.741887 3.625093 18 C 2.533554 6.251076 9.921154 4.310606 5.663565 19 C 6.520477 2.334137 2.339984 4.850330 4.315286 20 C 7.351259 4.101291 2.349969 4.127214 4.584231 21 C 5.785969 3.398239 5.780930 4.212590 1.338929 22 C 1.710415 5.995831 10.105435 5.029553 5.790900 23 C 7.461954 3.583662 1.340134 4.976933 4.847346 24 C 3.971548 7.625168 11.066243 5.109820 6.664117 25 C 6.972323 4.996179 6.158298 4.057206 2.083937 26 C 4.692825 8.701705 12.365072 6.454028 7.743888 27 C 4.962941 8.058702 10.998890 4.864442 6.831453 28 C 6.063828 9.974499 13.459350 7.381833 8.795570 29 C 6.277196 9.416870 12.210310 6.034857 8.000910 30 C 6.748620 10.300143 13.393069 7.205214 8.914256 31 C 8.171460 11.688408 14.645476 8.433903 10.168924 32 H 2.788693 2.392696 6.060132 3.295889 4.033139 33 H 3.237578 3.871868 7.397298 2.524452 2.072525 34 H 3.184454 2.297187 6.429736 3.339470 2.055320 35 H 4.386367 4.975540 6.911474 2.509606 5.180920 36 H 4.820884 3.962340 5.426326 3.091386 5.112005 37 H 3.909498 4.669156 7.042550 3.830686 5.900342 38 H 5.131675 4.527003 6.303625 0.971611 2.522101 39 H 6.390378 4.478907 4.486604 2.329226 3.892928 40 H 6.938443 2.573651 2.603177 5.817622 4.982957 41 H 8.298653 5.180656 2.588989 4.749551 5.408945 42 H 5.648012 2.989277 5.847946 4.863726 2.123838 43 H 2.442648 6.799234 11.062434 6.058821 6.586188 44 H 7.925645 5.989539 6.567516 4.655828 3.121516 45 H 4.421969 8.665131 12.603657 6.929681 7.923598 46 H 4.891783 7.449613 10.080218 3.974445 6.227866 47 H 6.760982 10.823750 14.448501 8.406173 9.670257 48 H 7.097710 9.898807 12.326289 6.215533 8.357231 6 7 8 9 10 6 N 0.000000 7 N 5.203009 0.000000 8 N 7.027387 2.251544 0.000000 9 N 7.589320 10.923244 13.010430 0.000000 10 C 3.205656 2.955453 4.401859 10.342506 0.000000 11 C 2.479642 4.452607 5.824759 10.009559 1.553514 12 C 3.577024 2.420271 3.594024 10.429506 1.543455 13 C 4.635802 3.281381 4.147153 11.758909 1.526415 14 C 2.980561 5.376990 6.881283 10.011430 2.539311 15 C 1.295157 4.924448 6.455866 8.845124 2.526066 16 C 5.504948 4.074024 4.244990 12.875649 2.557989 17 C 5.433924 3.599434 4.518268 12.112246 2.540509 18 C 1.375761 6.063841 7.815612 6.845053 4.389406 19 C 6.826530 4.960360 4.705188 14.158593 3.846192 20 C 6.768726 4.566539 4.954247 13.456254 3.829658 21 C 6.082162 2.197309 1.320991 12.480328 3.520679 22 C 2.309284 6.452229 7.902152 7.752542 4.739207 23 C 7.344987 5.141127 5.021501 14.396183 4.310326 24 C 2.448338 6.836755 8.749035 5.378772 5.505047 25 C 6.508576 1.320317 1.352083 12.073302 4.057657 26 C 3.734358 7.966389 9.785475 4.820125 6.773340 27 C 2.820197 6.744434 8.839487 4.820644 5.592357 28 C 4.865043 8.864942 10.772576 3.501868 7.877319 29 C 4.201631 7.780619 9.917858 3.501867 6.883866 30 C 5.055762 8.785296 10.837169 2.586275 7.929368 31 C 6.448265 9.938344 12.015790 1.159537 9.249033 32 H 3.318587 4.917140 5.905611 10.904793 2.132879 33 H 3.016347 2.715064 4.196175 9.461553 2.150479 34 H 3.976361 3.295344 3.911193 11.031346 2.194093 35 H 2.727271 5.317013 7.084306 9.206298 2.809465 36 H 4.013089 5.451833 6.765816 10.958659 2.750613 37 H 3.219394 6.383858 7.831103 10.051159 3.485399 38 H 3.789184 2.023024 4.123975 9.713633 1.926982 39 H 5.191361 3.548493 4.891836 11.393431 2.707933 40 H 7.568426 5.763527 5.186952 15.009682 4.704455 41 H 7.498481 5.174023 5.593557 13.844784 4.699369 42 H 6.385565 3.221622 2.148508 13.037796 3.915549 43 H 3.348621 7.281471 8.626254 7.722906 5.746987 44 H 7.238774 2.096552 2.144189 12.320914 4.891287 45 H 4.094737 8.305814 9.959164 5.620099 7.045595 46 H 2.438408 6.058816 8.211816 5.637256 4.835520 47 H 5.828328 9.780689 11.619634 3.483525 8.844199 48 H 4.828216 7.978557 10.180921 3.483619 7.226880 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482100 0.000000 16 C 3.166497 3.065071 1.390018 3.839904 4.483768 17 C 3.538058 3.649303 1.392199 3.572842 4.871194 18 C 3.659906 4.399550 5.860718 4.259018 2.213798 19 C 4.437052 4.368985 2.443172 4.851079 5.816032 20 C 4.712114 4.804167 2.431713 4.633000 6.126003 21 C 4.793158 2.523303 3.431995 5.994433 5.376397 22 C 3.901999 4.473143 6.136953 4.769591 2.429328 23 C 5.049811 5.066532 2.783928 5.156506 6.496900 24 C 4.919563 5.542534 6.993269 5.289488 3.573938 25 C 5.581900 3.463916 3.998489 6.491547 6.156842 26 C 6.147932 6.641546 8.275748 6.580996 4.716045 27 C 5.192989 5.851671 7.016079 5.293022 4.108644 28 C 7.334414 7.786317 9.377385 7.639394 5.959996 29 C 6.551298 7.122145 8.281893 6.557183 5.490354 30 C 7.511780 8.000727 9.384500 7.633010 6.287704 31 C 8.883465 9.330087 10.682214 8.930870 7.696155 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625033 34 H 2.715695 1.085498 2.893279 4.193788 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163813 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755685 3.736349 39 H 3.717581 3.897309 2.125057 3.559869 4.885354 40 H 5.154132 5.039847 3.415765 5.642133 6.465782 41 H 5.587209 5.717209 3.413990 5.323394 6.974516 42 H 4.944413 2.859159 3.757812 6.230406 5.516155 43 H 4.933503 5.329277 7.130310 5.814515 3.485269 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334645 6.774737 8.534197 6.909319 4.843471 46 H 4.538768 5.294507 6.183664 4.506908 3.701287 47 H 8.271931 8.666082 10.353206 8.622266 6.853581 48 H 7.011176 7.585693 8.538256 6.864793 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743391 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410193 4.182557 6.835406 4.137861 4.804423 22 C 6.631304 7.218493 1.368562 7.985204 8.492137 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887265 7.714761 1.466507 9.230665 9.083085 25 C 4.525485 4.136476 7.346398 5.119519 4.767185 26 C 9.089898 9.062531 2.502921 10.450802 10.429983 27 C 8.090176 7.498778 2.474292 9.377717 8.863193 28 C 10.281860 10.051553 3.768555 11.632734 11.428960 29 C 9.405930 8.661305 3.750443 10.674906 10.012715 30 C 10.428273 9.876609 4.258808 11.739292 11.244478 31 C 11.771052 11.091105 5.685526 13.066024 12.446812 32 H 2.762395 3.830058 4.305484 3.980387 4.796187 33 H 4.117750 4.453519 3.629598 5.440120 5.704095 34 H 2.948156 4.200931 4.649682 4.234556 5.202914 35 H 4.558820 3.782806 4.044271 5.574247 4.941246 36 H 3.382798 2.935986 5.318165 4.157753 3.786400 37 H 4.561008 4.568261 4.300987 5.514452 5.516842 38 H 3.949657 2.843540 4.894627 4.995292 4.152084 39 H 3.343195 1.079627 6.517260 3.859880 2.142567 40 H 2.146529 3.859128 8.637471 1.078883 3.402859 41 H 3.828840 2.159428 8.837345 3.391428 1.079591 42 H 3.352329 4.695383 7.064580 4.016644 5.210426 43 H 7.543623 8.250131 2.210231 8.889187 9.512182 44 H 5.393102 4.649593 8.084455 5.858509 5.161941 45 H 9.206676 9.449155 2.733178 10.574482 10.794667 46 H 7.335886 6.550452 2.659925 8.574904 7.899340 47 H 11.206675 11.074419 4.641036 12.568253 12.452121 48 H 9.748061 8.748503 4.615036 10.958658 10.061731 21 22 23 24 25 21 C 0.000000 22 C 6.793695 0.000000 23 C 4.761515 8.800721 0.000000 24 C 7.894498 2.531961 9.737665 0.000000 25 C 2.087006 7.656736 5.202833 8.120724 0.000000 26 C 8.911809 3.018317 11.033246 1.399057 9.211086 27 C 8.137065 3.764815 9.690884 1.398694 8.027126 28 C 9.994397 4.398015 12.129391 2.417510 10.091093 29 C 9.307791 4.943787 10.916925 2.418221 9.018774 30 C 10.178129 5.202450 12.081164 2.792498 10.007150 31 C 11.433089 6.605730 13.345973 4.219235 11.120023 32 H 4.767446 4.221549 4.828853 5.677500 5.908414 33 H 3.238571 3.780556 6.088446 4.659885 3.879945 34 H 2.642439 4.405285 5.187707 5.935588 4.126641 35 H 6.315752 4.845785 5.702766 4.825106 6.493841 36 H 5.972674 5.788599 4.297498 6.343655 6.424695 37 H 6.863906 4.692882 5.909927 5.329658 7.510058 38 H 3.744496 5.590047 5.041201 5.597922 3.221768 39 H 4.668560 7.182808 3.363090 7.318370 4.214515 40 H 4.589341 8.502377 2.156370 9.958993 5.817360 41 H 5.635717 9.353862 2.136957 9.740485 5.275353 42 H 1.077117 6.821546 4.895519 8.236614 3.143421 43 H 7.509643 1.076279 9.768047 2.938032 8.440522 44 H 3.127857 8.504068 5.728022 8.730813 1.077052 45 H 9.002157 2.719906 11.277098 2.156547 9.519793 46 H 7.558991 4.026792 8.790230 2.139380 7.346870 47 H 10.826463 5.056090 13.115482 3.397031 10.980943 48 H 9.680154 5.882106 11.067707 3.398028 9.178380 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799046 6.117861 8.060054 7.492225 8.367233 33 H 5.702450 5.011346 6.811514 6.242595 7.048870 34 H 6.925501 6.452516 8.162677 7.764493 8.537472 35 H 6.176642 4.575039 7.102040 5.756502 6.926053 36 H 7.653059 6.268413 8.693754 7.497686 8.629618 37 H 6.516291 5.460050 7.589776 6.700475 7.673658 38 H 6.892695 5.300941 7.758090 6.379096 7.537775 39 H 8.694731 6.924745 9.575929 7.995222 9.268731 40 H 11.122373 10.211543 12.352715 11.536037 12.546726 41 H 11.112851 9.387611 12.037050 10.457395 11.742792 42 H 9.188895 8.633426 10.350448 9.859297 10.659981 43 H 2.908910 4.307662 4.241895 5.305519 5.281801 44 H 9.824001 8.497635 10.602621 9.381483 10.402853 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152009 48 H 3.863215 2.141658 3.399797 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366985 3.319212 0.000000 34 H 9.907346 2.561732 1.772711 0.000000 35 H 8.161504 3.051414 4.244655 4.686011 0.000000 36 H 9.898735 2.502801 4.719377 4.513338 1.770776 37 H 8.971030 2.478403 4.894429 4.821806 1.768307 38 H 8.710391 4.021775 2.544115 3.481984 3.453650 39 H 10.415082 4.277509 4.487890 4.651844 3.448399 40 H 13.899906 4.516054 6.118430 4.701683 6.457452 41 H 12.880630 5.765108 6.551788 6.204420 5.487491 42 H 11.960971 4.685865 3.630723 2.540686 6.707727 43 H 6.614788 5.155001 4.595954 5.165232 5.903915 44 H 11.428384 6.842704 4.767077 5.174614 7.102709 45 H 4.570367 6.834742 5.860368 6.894755 6.662664 46 H 4.584829 5.545404 4.571776 5.994210 3.685935 47 H 2.667563 8.937709 7.673613 8.976342 8.129329 48 H 2.667334 8.014716 6.761021 8.326200 5.952563 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934689 4.792290 0.000000 39 H 3.059919 4.607872 2.382197 0.000000 40 H 4.979656 6.182968 5.966927 4.938683 0.000000 41 H 4.435889 6.201007 4.706987 2.493517 4.286020 42 H 6.207199 6.988980 4.556905 5.337651 4.232761 43 H 6.830370 5.665977 6.565108 8.234289 9.340538 44 H 7.101960 8.264597 3.738744 4.570563 6.585052 45 H 7.988417 6.768015 7.382689 9.192958 11.158984 46 H 5.410760 4.805290 4.443969 5.922261 9.458617 47 H 9.688881 8.520341 8.766484 10.624761 13.251609 48 H 7.717780 7.077318 6.503358 7.978815 11.875516 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392737 7.468049 0.000000 44 H 5.469948 4.156116 9.291516 0.000000 45 H 11.550859 9.159881 2.245335 10.209872 0.000000 46 H 8.376731 8.114687 4.776059 7.789988 4.281943 47 H 13.082098 11.137665 4.689757 11.500087 2.448498 48 H 10.400414 10.316839 6.323666 9.432875 4.943776 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900269 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5092608387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4694436735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3453 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000660 -0.000003277 -0.000002013 2 9 0.000000401 -0.000003355 -0.000000835 3 9 0.000000100 -0.000000037 -0.000000540 4 8 -0.000000221 0.000001368 0.000000621 5 7 -0.000000543 -0.000001762 0.000002992 6 7 0.000000325 0.000000170 -0.000001387 7 7 -0.000000873 -0.000000312 0.000004014 8 7 -0.000000944 -0.000002128 0.000005074 9 7 -0.000000452 0.000004889 0.000000408 10 6 -0.000000009 -0.000000348 0.000000076 11 6 0.000000403 -0.000000567 -0.000001870 12 6 -0.000000229 -0.000001774 0.000001366 13 6 -0.000000002 -0.000000261 -0.000000096 14 6 0.000000629 0.000001007 -0.000003104 15 6 0.000000463 -0.000001062 -0.000001761 16 6 0.000000228 -0.000001764 -0.000000646 17 6 -0.000000068 0.000001377 0.000000217 18 6 0.000000328 -0.000000632 -0.000001367 19 6 0.000000325 -0.000001730 -0.000000687 20 6 -0.000000121 0.000001474 -0.000000013 21 6 -0.000000497 -0.000002983 0.000003642 22 6 0.000000555 -0.000002497 -0.000001658 23 6 0.000000092 -0.000000106 -0.000000343 24 6 0.000000165 0.000000533 -0.000001012 25 6 -0.000001219 -0.000000515 0.000005197 26 6 0.000000204 -0.000000168 -0.000001039 27 6 -0.000000048 0.000002346 -0.000000533 28 6 0.000000104 0.000000951 -0.000000586 29 6 -0.000000290 0.000003480 -0.000000263 30 6 -0.000000191 0.000002783 -0.000000222 31 6 -0.000000082 0.000004009 0.000000001 32 1 0.000000660 -0.000001816 -0.000002391 33 1 -0.000000276 -0.000001631 0.000001651 34 1 0.000000058 -0.000003173 0.000000747 35 1 0.000000432 0.000002204 -0.000002599 36 1 0.000000631 0.000001329 -0.000003196 37 1 0.000000940 0.000000715 -0.000004441 38 1 -0.000000502 0.000001445 0.000001888 39 1 -0.000000276 0.000002584 0.000000450 40 1 0.000000422 -0.000002962 -0.000001030 41 1 -0.000000240 0.000002736 0.000000208 42 1 -0.000000403 -0.000004223 0.000003093 43 1 0.000000598 -0.000003400 -0.000001695 44 1 -0.000001406 0.000000418 0.000006216 45 1 0.000000409 -0.000001576 -0.000001347 46 1 -0.000000057 0.000002889 -0.000000537 47 1 0.000000145 0.000000425 -0.000000723 48 1 -0.000000329 0.000004924 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001834 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 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= 4.68D-11 DEPred=-1.35D-12 R=-3.46D+01 Trust test=-3.46D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00098 0.00252 0.00343 0.00397 0.00623 Eigenvalues --- 0.00823 0.01005 0.01346 0.01449 0.01608 Eigenvalues --- 0.01748 0.01869 0.01965 0.02120 0.02125 Eigenvalues --- 0.02181 0.02189 0.02204 0.02229 0.02235 Eigenvalues --- 0.02240 0.02245 0.02257 0.02278 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02518 Eigenvalues --- 0.02555 0.02623 0.03290 0.03628 0.04057 Eigenvalues --- 0.04962 0.05210 0.05461 0.05559 0.05665 Eigenvalues --- 0.05693 0.05752 0.06016 0.06451 0.06628 Eigenvalues --- 0.07758 0.08279 0.08625 0.09350 0.12480 Eigenvalues --- 0.14848 0.15385 0.15555 0.15938 0.15988 Eigenvalues --- 0.15996 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16024 0.16052 0.16089 0.16521 0.17436 Eigenvalues --- 0.18102 0.20007 0.20421 0.21971 0.22138 Eigenvalues --- 0.22846 0.22859 0.23078 0.23971 0.24031 Eigenvalues --- 0.24310 0.24682 0.24749 0.24984 0.25063 Eigenvalues --- 0.25253 0.25902 0.26690 0.27043 0.27731 Eigenvalues --- 0.28618 0.29459 0.29965 0.30592 0.32045 Eigenvalues --- 0.33265 0.34001 0.34424 0.34914 0.34995 Eigenvalues --- 0.35042 0.35172 0.35327 0.35472 0.35808 Eigenvalues --- 0.35936 0.35943 0.35976 0.36018 0.36073 Eigenvalues --- 0.36145 0.36341 0.36488 0.36566 0.36912 Eigenvalues --- 0.37674 0.41463 0.42429 0.43022 0.43375 Eigenvalues --- 0.43758 0.45000 0.45621 0.46372 0.46913 Eigenvalues --- 0.47228 0.47441 0.47983 0.48196 0.48420 Eigenvalues --- 0.48700 0.49761 0.50090 0.51160 0.52708 Eigenvalues --- 0.53540 0.53829 0.56097 0.57438 0.61725 Eigenvalues --- 0.65464 0.66898 1.28374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.92150938D-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= 9.75035870D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002392 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 3.29451 0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23222 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 -0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91275 -0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 -0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 -0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07529 A40 2.04811 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A59 2.25141 -0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08427 0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A70 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 0.00000 0.00000 0.00000 0.00000 2.10892 A73 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 A74 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.404447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746120 -1.565503 2.600270 2 9 0 -3.557364 -0.953276 1.730705 3 9 0 -6.923484 -0.956962 -1.511494 4 8 0 -0.782679 0.321532 -1.211059 5 7 0 -2.189085 1.986012 0.814441 6 7 0 1.564798 -1.041879 0.234385 7 7 0 -1.981105 2.728926 -0.293632 8 7 0 -3.804535 3.455158 0.809610 9 7 0 8.665337 0.763713 -1.745506 10 6 0 -1.503734 -0.182164 -0.113756 11 6 0 -0.863234 -1.543686 0.272798 12 6 0 -1.379939 0.813895 1.058761 13 6 0 -2.968529 -0.394380 -0.486965 14 6 0 -0.774309 -2.471414 -0.935566 15 6 0 0.493054 -1.361773 0.887428 16 6 0 -3.929556 -0.772175 0.443543 17 6 0 -3.407229 -0.214722 -1.795966 18 6 0 2.657870 -0.933096 1.062683 19 6 0 -5.260603 -0.967887 0.134784 20 6 0 -4.734075 -0.400678 -2.159099 21 6 0 -3.284821 2.422224 1.448329 22 6 0 2.398480 -1.180509 2.383466 23 6 0 -5.637352 -0.774448 -1.182078 24 6 0 3.955095 -0.572922 0.481200 25 6 0 -2.974921 3.596992 -0.248573 26 6 0 5.120974 -0.531426 1.253446 27 6 0 4.035281 -0.262143 -0.880171 28 6 0 6.332754 -0.187318 0.687122 29 6 0 5.242390 0.082597 -1.458119 30 6 0 6.399843 0.122219 -0.675533 31 6 0 7.649629 0.476291 -1.265661 32 1 0 -1.516947 -1.985111 1.025708 33 1 0 -0.337414 1.115210 1.143652 34 1 0 -1.704067 0.377418 1.998300 35 1 0 -0.100705 -2.048379 -1.676399 36 1 0 -1.755748 -2.607443 -1.386697 37 1 0 -0.394043 -3.445213 -0.632505 38 1 0 -1.025540 1.257947 -1.301471 39 1 0 -2.679320 0.072136 -2.539912 40 1 0 -5.971865 -1.256555 0.892917 41 1 0 -5.067189 -0.260433 -3.176391 42 1 0 -3.652456 1.968846 2.353577 43 1 0 3.073153 -1.159061 3.221757 44 1 0 -3.096754 4.356186 -1.002776 45 1 0 5.086780 -0.774434 2.305858 46 1 0 3.134889 -0.294405 -1.474979 47 1 0 7.228200 -0.158941 1.290659 48 1 0 5.295555 0.321850 -2.510311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432938 0.000000 3 F 8.723517 4.673610 0.000000 4 O 4.519331 4.240046 6.279673 0.000000 5 N 4.941444 3.369146 6.040332 2.975083 0.000000 6 N 2.557700 5.336981 8.666385 3.075523 4.857595 7 N 5.852738 4.487889 6.284590 2.841381 1.350186 8 N 7.008705 4.510411 5.880661 4.799409 2.183596 9 N 9.328720 12.822891 15.685242 9.473445 11.218994 10 C 3.787005 2.866015 5.650457 1.406309 2.456062 11 C 2.829774 3.119681 6.344649 2.384819 3.809202 12 C 3.543714 2.883675 6.361842 2.398170 1.445084 13 C 4.970026 2.361600 4.124055 2.411386 2.822668 14 C 3.954051 4.142359 6.359057 2.806513 4.993272 15 C 1.743380 4.157388 7.805366 2.977357 4.290322 16 C 5.209874 1.352076 3.580491 3.719776 3.282438 17 C 6.196919 3.606302 3.604982 2.741888 3.625098 18 C 2.533554 6.251063 9.921154 4.310611 5.663549 19 C 6.520466 2.334137 2.339984 4.850330 4.315284 20 C 7.351255 4.101291 2.349969 4.127215 4.584235 21 C 5.785967 3.398238 5.780945 4.212595 1.338929 22 C 1.710414 5.995816 10.105429 5.029563 5.790893 23 C 7.461946 3.583662 1.340134 4.976933 4.847347 24 C 3.971548 7.625154 11.066246 5.109823 6.664093 25 C 6.972331 4.996171 6.158297 4.057208 2.083937 26 C 4.692824 8.701683 12.365069 6.454025 7.743848 27 C 4.962942 8.058697 10.998903 4.864452 6.831445 28 C 6.063828 9.974477 13.459350 7.381829 8.795528 29 C 6.277197 9.416863 12.210324 6.034864 8.000896 30 C 6.748620 10.300128 13.393076 7.205216 8.914226 31 C 8.171461 11.688394 14.645486 8.433904 10.168892 32 H 2.788689 2.392699 6.060126 3.295888 4.033141 33 H 3.237592 3.871867 7.397298 2.524450 2.072526 34 H 3.184451 2.297186 6.429738 3.339470 2.055319 35 H 4.386363 4.975550 6.911490 2.509603 5.180919 36 H 4.820880 3.962358 5.426338 3.091377 5.112007 37 H 3.909491 4.669166 7.042557 3.830683 5.900342 38 H 5.131689 4.527001 6.303624 0.971611 2.522102 39 H 6.390381 4.478906 4.486604 2.329227 3.892935 40 H 6.938430 2.573651 2.603177 5.817622 4.982953 41 H 8.298649 5.180656 2.588989 4.749552 5.408950 42 H 5.648003 2.989282 5.847970 4.863732 2.123838 43 H 2.442647 6.799216 11.062426 6.058833 6.586183 44 H 7.925655 5.989530 6.567511 4.655830 3.121516 45 H 4.421968 8.665103 12.603647 6.929675 7.923547 46 H 4.891785 7.449615 10.080237 3.974465 6.227876 47 H 6.760981 10.823724 14.448497 8.406167 9.670205 48 H 7.097711 9.898805 12.326309 6.215544 8.357227 6 7 8 9 10 6 N 0.000000 7 N 5.203000 0.000000 8 N 7.027372 2.251544 0.000000 9 N 7.589321 10.923220 13.010388 0.000000 10 C 3.205652 2.955450 4.401863 10.342500 0.000000 11 C 2.479642 4.452605 5.824762 10.009561 1.553514 12 C 3.577006 2.420270 3.594024 10.429478 1.543455 13 C 4.635801 3.281375 4.147162 11.758909 1.526415 14 C 2.980567 5.376986 6.881291 10.011442 2.539311 15 C 1.295157 4.924448 6.455862 8.845125 2.526066 16 C 5.504944 4.074014 4.244994 12.875645 2.557988 17 C 5.433927 3.599431 4.518285 12.112256 2.540509 18 C 1.375761 6.063834 7.815593 6.845053 4.389402 19 C 6.826528 4.960350 4.705194 14.158592 3.846192 20 C 6.768730 4.566534 4.954266 13.456267 3.829658 21 C 6.082144 2.197309 1.320991 12.480285 3.520684 22 C 2.309284 6.452232 7.902140 7.752542 4.739207 23 C 7.344988 5.141120 5.021515 14.396191 4.310326 24 C 2.448338 6.836742 8.749008 5.378773 5.505042 25 C 6.508565 1.320317 1.352083 12.073272 4.057658 26 C 3.734359 7.966359 9.785425 4.820125 6.773329 27 C 2.820197 6.744436 8.839479 4.820644 5.592359 28 C 4.865044 8.864909 10.772524 3.501868 7.877308 29 C 4.201631 7.780615 9.917843 3.501868 6.883866 30 C 5.055763 8.785275 10.837133 2.586275 7.929362 31 C 6.448267 9.938322 12.015750 1.159537 9.249027 32 H 3.318588 4.917138 5.905615 10.904796 2.132878 33 H 3.016324 2.715066 4.196173 9.461517 2.150479 34 H 3.976340 3.295344 3.911193 11.031313 2.194093 35 H 2.727276 5.317010 7.084315 9.206310 2.809467 36 H 4.013094 5.451827 6.765828 10.958671 2.750612 37 H 3.219405 6.383855 7.831109 10.051180 3.485399 38 H 3.789183 2.023024 4.123980 9.713626 1.926982 39 H 5.191367 3.548495 4.891855 11.393446 2.707934 40 H 7.568423 5.763516 5.186955 15.009678 4.704455 41 H 7.498487 5.174020 5.593578 13.844804 4.699369 42 H 6.385544 3.221622 2.148508 13.037747 3.915556 43 H 3.348621 7.281479 8.626243 7.722906 5.746988 44 H 7.238766 2.096552 2.144189 12.320889 4.891287 45 H 4.094739 8.305774 9.959101 5.620099 7.045580 46 H 2.438407 6.058837 8.211831 5.637256 4.835530 47 H 5.828330 9.780648 11.619568 3.483526 8.844185 48 H 4.828215 7.978563 10.180920 3.483619 7.226884 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054491 0.000000 15 C 1.500127 2.875933 3.848034 2.482101 0.000000 16 C 3.166498 3.065070 1.390017 3.839914 4.483764 17 C 3.538056 3.649305 1.392199 3.572844 4.871195 18 C 3.659906 4.399533 5.860715 4.259023 2.213798 19 C 4.437053 4.368985 2.443171 4.851090 5.816029 20 C 4.712112 4.804169 2.431713 4.633004 6.126003 21 C 4.793161 2.523303 3.432005 5.994441 5.376391 22 C 3.901999 4.473136 6.136950 4.769591 2.429327 23 C 5.049811 5.066533 2.783928 5.156515 6.496899 24 C 4.919564 5.542511 6.993267 5.289496 3.573938 25 C 5.581901 3.463916 3.998490 6.491549 6.156842 26 C 6.147934 6.641511 8.275740 6.581010 4.716045 27 C 5.192990 5.851660 7.016085 5.293024 4.108644 28 C 7.334415 7.786282 9.377378 7.639409 5.959996 29 C 6.551299 7.122130 8.281898 6.557188 5.490354 30 C 7.511782 8.000700 9.384499 7.633021 6.287705 31 C 8.883468 9.330059 10.682214 8.930882 7.696156 32 H 1.090444 2.802552 2.631672 2.152811 2.108975 33 H 2.846858 1.088511 3.443914 4.168681 2.625028 34 H 2.715694 1.085498 2.893281 4.193789 3.014327 35 H 2.153030 4.160547 3.517794 1.086985 2.719777 36 H 2.163813 4.222209 2.679180 1.088689 3.432266 37 H 2.157666 4.687470 3.994589 1.088454 2.727245 38 H 3.217734 2.427648 2.677463 3.755681 3.736354 39 H 3.717578 3.897312 2.125057 3.559865 4.885357 40 H 5.154134 5.039846 3.415765 5.642146 6.465777 41 H 5.587207 5.717211 3.413990 5.323397 6.974517 42 H 4.944418 2.859159 3.757828 6.230417 5.516146 43 H 4.933502 5.329272 7.130307 5.814514 3.485268 44 H 6.436162 4.443558 4.780206 7.212100 7.011037 45 H 6.334647 6.774696 8.534184 6.909338 4.843473 46 H 4.538768 5.294510 6.183678 4.506902 3.701287 47 H 8.271933 8.666040 10.353196 8.622284 6.853582 48 H 7.011178 7.585685 8.538266 6.864794 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618414 6.743394 0.000000 19 C 1.380333 2.780297 7.972729 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410200 4.182573 6.835383 4.137870 4.804441 22 C 6.631295 7.218494 1.368563 7.985194 8.492136 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887258 7.714766 1.466507 9.230660 9.083090 25 C 4.525480 4.136482 7.346388 5.119514 4.767190 26 C 9.089884 9.062531 2.502921 10.450791 10.429983 27 C 8.090178 7.498792 2.474292 9.377721 8.863208 28 C 10.281848 10.051555 3.768555 11.632725 11.428964 29 C 9.405932 8.661319 3.750443 10.674911 10.012732 30 C 10.428267 9.876617 4.258809 11.739290 11.244489 31 C 11.771047 11.091114 5.685527 13.066023 12.446824 32 H 2.762393 3.830051 4.305484 3.980383 4.796180 33 H 4.117750 4.453520 3.629578 5.440119 5.704096 34 H 2.948157 4.200934 4.649658 4.234558 5.202917 35 H 4.558832 3.782815 4.044275 5.574262 4.941258 36 H 3.382814 2.935984 5.318169 4.157770 3.786403 37 H 4.561016 4.568260 4.300996 5.514461 5.516844 38 H 3.949656 2.843541 4.894630 4.995290 4.152084 39 H 3.343195 1.079627 6.517267 3.859879 2.142567 40 H 2.146529 3.859128 8.637462 1.078883 3.402859 41 H 3.828840 2.159428 8.837350 3.391428 1.079591 42 H 3.352343 4.695403 7.064551 4.016662 5.210450 43 H 7.543613 8.250132 2.210231 8.889175 9.512180 44 H 5.393095 4.649596 8.084449 5.858501 5.161943 45 H 9.206657 9.449150 2.733178 10.574465 10.794662 46 H 7.335896 6.550472 2.659925 8.574917 7.899362 47 H 11.206658 11.074418 4.641036 12.568240 12.452121 48 H 9.748067 8.748522 4.615037 10.958669 10.061753 21 22 23 24 25 21 C 0.000000 22 C 6.793679 0.000000 23 C 4.761529 8.800715 0.000000 24 C 7.894468 2.531961 9.737667 0.000000 25 C 2.087006 7.656734 5.202832 8.120706 0.000000 26 C 8.911757 3.018315 11.033242 1.399057 9.211048 27 C 8.137052 3.764816 9.690894 1.398694 8.027127 28 C 9.994343 4.398014 12.129389 2.417511 10.091053 29 C 9.307772 4.943788 10.916937 2.418221 9.018768 30 C 10.178090 5.202450 12.081170 2.792498 10.007124 31 C 11.433048 6.605730 13.345980 4.219236 11.119995 32 H 4.767451 4.221547 4.828847 5.677500 5.908414 33 H 3.238568 3.780553 6.088446 4.659857 3.879945 34 H 2.642439 4.405268 5.187709 5.935559 4.126641 35 H 6.315758 4.845785 5.702781 4.825114 6.493844 36 H 5.972686 5.788599 4.297510 6.343662 6.424696 37 H 6.863912 4.692883 5.909933 5.329672 7.510059 38 H 3.744501 5.590057 5.041200 5.597921 3.221771 39 H 4.668577 7.182814 3.363090 7.318380 4.214526 40 H 4.589347 8.502363 2.156370 9.958985 5.817353 41 H 5.635736 9.353864 2.136957 9.740495 5.275361 42 H 1.077117 6.821521 4.895542 8.236577 3.143421 43 H 7.509626 1.076279 9.768040 2.938032 8.440523 44 H 3.127857 8.504071 5.728018 8.730800 1.077052 45 H 9.002093 2.719904 11.277088 2.156547 9.519743 46 H 7.558999 4.026794 8.790247 2.139380 7.346892 47 H 10.826398 5.056088 13.115477 3.397032 10.980890 48 H 9.680147 5.882107 11.067725 3.398028 9.178387 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799048 6.117861 8.060056 7.492226 8.367235 33 H 5.702408 5.011329 6.811471 6.242573 7.048836 34 H 6.925460 6.452499 8.162635 7.764472 8.537439 35 H 6.176656 4.575041 7.102055 5.756507 6.926063 36 H 7.653072 6.268414 8.693768 7.497690 8.629628 37 H 6.516317 5.460054 7.589803 6.700483 7.673677 38 H 6.892684 5.300950 7.758079 6.379101 7.537771 39 H 8.694736 6.924763 9.575936 7.995241 9.268744 40 H 11.122358 10.211545 12.352703 11.536040 12.546721 41 H 11.112856 9.387630 12.037059 10.457416 11.742808 42 H 9.188836 8.633407 10.350388 9.859272 10.659937 43 H 2.908908 4.307664 4.241893 5.305520 5.281800 44 H 9.823967 8.497641 10.602585 9.381483 10.402832 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763963 0.000000 33 H 8.366950 3.319217 0.000000 34 H 9.907313 2.561736 1.772711 0.000000 35 H 8.161516 3.051414 4.244645 4.686008 0.000000 36 H 9.898746 2.502802 4.719373 4.513343 1.770776 37 H 8.971050 2.478403 4.894426 4.821806 1.768307 38 H 8.710386 4.021774 2.544114 3.481985 3.453647 39 H 10.415096 4.277502 4.487892 4.651847 3.448404 40 H 13.899902 4.516051 6.118429 4.701684 6.457467 41 H 12.880648 5.765100 6.551789 6.204423 5.487503 42 H 11.960924 4.685873 3.630718 2.540685 6.707737 43 H 6.614788 5.154998 4.595955 5.165216 5.903914 44 H 11.428361 6.842703 4.767078 5.174613 7.102712 45 H 4.570367 6.834744 5.860320 6.894705 6.662681 46 H 4.584829 5.545403 4.571775 5.994206 3.685928 47 H 2.667563 8.937712 7.673564 8.976293 8.129346 48 H 2.667334 8.014716 6.761006 8.326186 5.952564 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934680 4.792288 0.000000 39 H 3.059907 4.607866 2.382199 0.000000 40 H 4.979676 6.182979 5.966925 4.938682 0.000000 41 H 4.435888 6.201006 4.706988 2.493517 4.286020 42 H 6.207219 6.988989 4.556911 5.337671 4.232776 43 H 6.830369 5.665976 6.565121 8.234296 9.340522 44 H 7.101959 8.264598 3.738747 4.570572 6.585042 45 H 7.988434 6.768048 7.382672 9.192958 11.158963 46 H 5.410755 4.805280 4.443993 5.922285 9.458627 47 H 9.688897 8.520373 8.766467 10.624765 13.251591 48 H 7.717781 7.077320 6.503369 7.978838 11.875524 41 42 43 44 45 41 H 0.000000 42 H 6.127944 0.000000 43 H 10.392738 7.468022 0.000000 44 H 5.469953 4.156116 9.291522 0.000000 45 H 11.550859 9.159809 2.245329 10.209826 0.000000 46 H 8.376756 8.114690 4.776062 7.790015 4.281943 47 H 13.082104 11.137592 4.689754 11.500039 2.448498 48 H 10.400441 10.316826 6.323668 9.432888 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900268 0.0620536 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5095880195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4697708627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2372 715. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003243 -0.000002016 2 9 0.000000424 -0.000003403 -0.000000798 3 9 0.000000180 -0.000000035 -0.000000511 4 8 -0.000000217 0.000001365 0.000000600 5 7 -0.000000592 -0.000001697 0.000002966 6 7 0.000000231 0.000000096 -0.000001431 7 7 -0.000000826 -0.000000030 0.000003833 8 7 -0.000001035 -0.000002371 0.000005151 9 7 -0.000000367 0.000004895 0.000000365 10 6 0.000000091 -0.000000187 -0.000000031 11 6 0.000000533 -0.000000741 -0.000001823 12 6 -0.000000132 -0.000001906 0.000001351 13 6 0.000000137 -0.000000201 -0.000000215 14 6 0.000000612 0.000001022 -0.000003131 15 6 0.000000447 -0.000000981 -0.000001717 16 6 0.000000232 -0.000001777 -0.000000397 17 6 -0.000000233 0.000001388 -0.000000006 18 6 0.000000321 -0.000000675 -0.000001310 19 6 0.000000200 -0.000001771 -0.000000675 20 6 -0.000000036 0.000001483 0.000000062 21 6 -0.000000808 -0.000002810 0.000003738 22 6 0.000000514 -0.000002435 -0.000001645 23 6 0.000000048 -0.000000082 -0.000000563 24 6 0.000000261 0.000000520 -0.000000903 25 6 -0.000000962 -0.000000631 0.000005203 26 6 0.000000288 -0.000000154 -0.000000995 27 6 0.000000003 0.000002408 -0.000000689 28 6 0.000000055 0.000000946 -0.000000712 29 6 -0.000000092 0.000003518 -0.000000214 30 6 -0.000000080 0.000002805 -0.000000328 31 6 -0.000000481 0.000003912 0.000000188 32 1 0.000000624 -0.000001843 -0.000002380 33 1 -0.000000231 -0.000001641 0.000001667 34 1 0.000000018 -0.000003184 0.000000807 35 1 0.000000425 0.000002203 -0.000002591 36 1 0.000000613 0.000001330 -0.000003199 37 1 0.000000923 0.000000735 -0.000004431 38 1 -0.000000568 0.000001402 0.000001935 39 1 -0.000000277 0.000002614 0.000000504 40 1 0.000000411 -0.000002984 -0.000000998 41 1 -0.000000221 0.000002737 0.000000267 42 1 -0.000000387 -0.000004237 0.000003054 43 1 0.000000605 -0.000003413 -0.000001689 44 1 -0.000001408 0.000000419 0.000006230 45 1 0.000000397 -0.000001577 -0.000001382 46 1 -0.000000084 0.000002900 -0.000000542 47 1 0.000000126 0.000000403 -0.000000713 48 1 -0.000000360 0.000004912 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000042 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= -3.27D-11 DEPred=-7.40D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00245 0.00335 0.00357 0.00620 Eigenvalues --- 0.00832 0.01005 0.01331 0.01454 0.01608 Eigenvalues --- 0.01780 0.01868 0.01957 0.02120 0.02126 Eigenvalues --- 0.02181 0.02190 0.02206 0.02230 0.02235 Eigenvalues --- 0.02238 0.02246 0.02257 0.02278 0.02287 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02517 Eigenvalues --- 0.02554 0.02625 0.03287 0.03626 0.04062 Eigenvalues --- 0.04962 0.05224 0.05470 0.05555 0.05672 Eigenvalues --- 0.05714 0.05756 0.06014 0.06505 0.06624 Eigenvalues --- 0.07763 0.08309 0.08645 0.09385 0.12534 Eigenvalues --- 0.14937 0.15412 0.15537 0.15950 0.15988 Eigenvalues --- 0.15998 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16025 0.16051 0.16092 0.16599 0.17452 Eigenvalues --- 0.18124 0.20009 0.20411 0.21950 0.22143 Eigenvalues --- 0.22853 0.22909 0.23127 0.24056 0.24087 Eigenvalues --- 0.24294 0.24678 0.24754 0.24979 0.25062 Eigenvalues --- 0.25239 0.25905 0.26740 0.27031 0.27749 Eigenvalues --- 0.28605 0.29445 0.29947 0.30556 0.32049 Eigenvalues --- 0.33312 0.33980 0.34443 0.34896 0.34994 Eigenvalues --- 0.35044 0.35164 0.35331 0.35450 0.35821 Eigenvalues --- 0.35934 0.35945 0.35976 0.36018 0.36058 Eigenvalues --- 0.36149 0.36353 0.36490 0.36566 0.36948 Eigenvalues --- 0.37526 0.41531 0.42468 0.43023 0.43452 Eigenvalues --- 0.43839 0.45052 0.45605 0.46337 0.46960 Eigenvalues --- 0.47237 0.47451 0.48041 0.48221 0.48430 Eigenvalues --- 0.48675 0.49889 0.50113 0.51193 0.52760 Eigenvalues --- 0.53518 0.53827 0.56081 0.57434 0.61692 Eigenvalues --- 0.65459 0.66746 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.83034516D-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= 1.00123602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 -0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07529 0.00000 0.00000 0.00000 0.00000 2.07530 A40 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-0.00000 -0.00000 3.13883 D120 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.044355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746127 -1.565450 2.600286 2 9 0 -3.557374 -0.953302 1.730696 3 9 0 -6.923465 -0.956986 -1.511533 4 8 0 -0.782675 0.321559 -1.211033 5 7 0 -2.189115 1.986015 0.814460 6 7 0 1.564805 -1.041871 0.234391 7 7 0 -1.981121 2.728943 -0.293601 8 7 0 -3.804587 3.455137 0.809606 9 7 0 8.665352 0.763645 -1.745539 10 6 0 -1.503736 -0.182150 -0.113739 11 6 0 -0.863228 -1.543669 0.272813 12 6 0 -1.379962 0.813904 1.058784 13 6 0 -2.968525 -0.394375 -0.486964 14 6 0 -0.774299 -2.471395 -0.935554 15 6 0 0.493061 -1.361748 0.887440 16 6 0 -3.929557 -0.772191 0.443532 17 6 0 -3.407216 -0.214706 -1.795967 18 6 0 2.657878 -0.933078 1.062686 19 6 0 -5.260599 -0.967913 0.134760 20 6 0 -4.734058 -0.400671 -2.159112 21 6 0 -3.284873 2.422205 1.448327 22 6 0 2.398488 -1.180466 2.383474 23 6 0 -5.637339 -0.774463 -1.182104 24 6 0 3.955105 -0.572921 0.481196 25 6 0 -2.974950 3.596994 -0.248557 26 6 0 5.120988 -0.531437 1.253436 27 6 0 4.035287 -0.262148 -0.880177 28 6 0 6.332770 -0.187346 0.687104 29 6 0 5.242398 0.082575 -1.458133 30 6 0 6.399855 0.122185 -0.675553 31 6 0 7.649642 0.476239 -1.265688 32 1 0 -1.516937 -1.985099 1.025722 33 1 0 -0.337440 1.115229 1.143688 34 1 0 -1.704097 0.377420 1.998317 35 1 0 -0.100701 -2.048353 -1.676389 36 1 0 -1.755739 -2.607431 -1.386681 37 1 0 -0.394024 -3.445191 -0.632495 38 1 0 -1.025540 1.257973 -1.301440 39 1 0 -2.679304 0.072167 -2.539903 40 1 0 -5.971864 -1.256597 0.892883 41 1 0 -5.067164 -0.260417 -3.176406 42 1 0 -3.652521 1.968813 2.353562 43 1 0 3.073162 -1.159006 3.221764 44 1 0 -3.096778 4.356193 -1.002755 45 1 0 5.086797 -0.774442 2.305848 46 1 0 3.134892 -0.294401 -1.474980 47 1 0 7.228220 -0.158979 1.290636 48 1 0 5.295560 0.321823 -2.510326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432949 0.000000 3 F 8.723527 4.673610 0.000000 4 O 4.519312 4.240046 6.279673 0.000000 5 N 4.941430 3.369155 6.040329 2.975082 0.000000 6 N 2.557700 5.336993 8.666383 3.075524 4.857622 7 N 5.852715 4.487904 6.284600 2.841382 1.350186 8 N 7.008697 4.510416 5.880639 4.799401 2.183596 9 N 9.328720 12.822916 15.685234 9.473455 11.219058 10 C 3.786995 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119676 6.344648 2.384819 3.809203 12 C 3.543700 2.883680 6.361840 2.398171 1.445084 13 C 4.970027 2.361600 4.124055 2.411385 2.822666 14 C 3.954060 4.142342 6.359043 2.806519 4.993271 15 C 1.743381 4.157395 7.805368 2.977350 4.290328 16 C 5.209881 1.352077 3.580492 3.719777 3.282442 17 C 6.196919 3.606303 3.604981 2.741887 3.625090 18 C 2.533555 6.251081 9.921155 4.310605 5.663574 19 C 6.520477 2.334138 2.339984 4.850330 4.315286 20 C 7.351258 4.101291 2.349969 4.127214 4.584227 21 C 5.785962 3.398241 5.780922 4.212589 1.338929 22 C 1.710414 5.995834 10.105436 5.029548 5.790899 23 C 7.461954 3.583662 1.340134 4.976933 4.847345 24 C 3.971548 7.625174 11.066244 5.109822 6.664133 25 C 6.972313 4.996184 6.158297 4.057204 2.083937 26 C 4.692824 8.701708 12.365072 6.454025 7.743893 27 C 4.962942 8.058713 10.998894 4.864456 6.831488 28 C 6.063828 9.974504 13.459351 7.381833 8.795581 29 C 6.277197 9.416882 12.210314 6.034871 8.000947 30 C 6.748620 10.300152 13.393071 7.205222 8.914282 31 C 8.171461 11.688418 14.645478 8.433912 10.168953 32 H 2.788694 2.392693 6.060134 3.295889 4.033139 33 H 3.237566 3.871870 7.397297 2.524452 2.072525 34 H 3.184448 2.297189 6.429735 3.339470 2.055320 35 H 4.386372 4.975535 6.911466 2.509606 5.180920 36 H 4.820888 3.962331 5.426321 3.091389 5.112004 37 H 3.909507 4.669150 7.042547 3.830687 5.900342 38 H 5.131665 4.527005 6.303627 0.971611 2.522100 39 H 6.390376 4.478907 4.486603 2.329226 3.892923 40 H 6.938445 2.573651 2.603177 5.817622 4.982958 41 H 8.298652 5.180656 2.588989 4.749551 5.408940 42 H 5.648008 2.989276 5.847935 4.863723 2.123838 43 H 2.442647 6.799236 11.062435 6.058815 6.586185 44 H 7.925634 5.989544 6.567516 4.655827 3.121516 45 H 4.421968 8.665130 12.603655 6.929673 7.923589 46 H 4.891785 7.449627 10.080224 3.974469 6.227913 47 H 6.760981 10.823753 14.448500 8.406170 9.670261 48 H 7.097711 9.898821 12.326294 6.215553 8.357279 6 7 8 9 10 6 N 0.000000 7 N 5.203019 0.000000 8 N 7.027398 2.251544 0.000000 9 N 7.589321 10.923274 13.010469 0.000000 10 C 3.205660 2.955454 4.401856 10.342517 0.000000 11 C 2.479641 4.452608 5.824758 10.009560 1.553514 12 C 3.577035 2.420270 3.594024 10.429530 1.543455 13 C 4.635805 3.281383 4.147148 11.758917 1.526415 14 C 2.980557 5.376991 6.881279 10.011423 2.539311 15 C 1.295157 4.924448 6.455867 8.845125 2.526066 16 C 5.504950 4.074028 4.244988 12.875658 2.557988 17 C 5.433925 3.599433 4.518259 12.112251 2.540509 18 C 1.375761 6.063846 7.815622 6.845053 4.389408 19 C 6.826532 4.960364 4.705184 14.158599 3.846192 20 C 6.768727 4.566539 4.954237 13.456257 3.829658 21 C 6.082174 2.197309 1.320990 12.480364 3.520677 22 C 2.309284 6.452223 7.902153 7.752542 4.739205 23 C 7.344987 5.141130 5.021494 14.396188 4.310326 24 C 2.448338 6.836768 8.749053 5.378772 5.505052 25 C 6.508585 1.320317 1.352083 12.073337 4.057656 26 C 3.734359 7.966389 9.785482 4.820125 6.773340 27 C 2.820197 6.744469 8.839525 4.820644 5.592370 28 C 4.865044 8.864948 10.772590 3.501868 7.877322 29 C 4.201631 7.780657 9.917901 3.501867 6.883880 30 C 5.055763 8.785320 10.837200 2.586275 7.929376 31 C 6.448266 9.938372 12.015825 1.159537 9.249043 32 H 3.318587 4.917141 5.905609 10.904793 2.132879 33 H 3.016362 2.715062 4.196176 9.461581 2.150479 34 H 3.976373 3.295344 3.911194 11.031370 2.194093 35 H 2.727269 5.317014 7.084302 9.206292 2.809465 36 H 4.013086 5.451835 6.765810 10.958653 2.750613 37 H 3.219387 6.383859 7.831100 10.051143 3.485399 38 H 3.789188 2.023025 4.123973 9.713649 1.926982 39 H 5.191362 3.548491 4.891825 11.393436 2.707934 40 H 7.568428 5.763532 5.186951 15.009689 4.704455 41 H 7.498481 5.174021 5.593544 13.844786 4.699369 42 H 6.385577 3.221622 2.148508 13.037833 3.915546 43 H 3.348621 7.281464 8.626254 7.722907 5.746984 44 H 7.238783 2.096552 2.144189 12.320951 4.891287 45 H 4.094738 8.305800 9.959156 5.620099 7.045590 46 H 2.438408 6.058866 8.211866 5.637256 4.835540 47 H 5.828329 9.780688 11.619641 3.483525 8.844199 48 H 4.828216 7.978608 10.180977 3.483619 7.226898 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054483 0.000000 15 C 1.500127 2.875941 3.848035 2.482101 0.000000 16 C 3.166496 3.065071 1.390018 3.839899 4.483768 17 C 3.538059 3.649301 1.392199 3.572843 4.871195 18 C 3.659906 4.399559 5.860719 4.259017 2.213798 19 C 4.437051 4.368985 2.443172 4.851073 5.816032 20 C 4.712115 4.804165 2.431712 4.632999 6.126003 21 C 4.793157 2.523303 3.431989 5.994429 5.376400 22 C 3.901999 4.473143 6.136952 4.769593 2.429328 23 C 5.049811 5.066532 2.783928 5.156503 6.496900 24 C 4.919563 5.542547 6.993273 5.289484 3.573938 25 C 5.581900 3.463916 3.998488 6.491546 6.156843 26 C 6.147933 6.641550 8.275748 6.580997 4.716045 27 C 5.192989 5.851699 7.016088 5.293011 4.108645 28 C 7.334414 7.786327 9.377387 7.639393 5.959996 29 C 6.551299 7.122174 8.281903 6.557172 5.490354 30 C 7.511780 8.000747 9.384506 7.633004 6.287704 31 C 8.883466 9.330109 10.682221 8.930864 7.696156 32 H 1.090444 2.802548 2.631678 2.152811 2.108976 33 H 2.846860 1.088511 3.443913 4.168688 2.625035 34 H 2.715696 1.085498 2.893279 4.193789 3.014342 35 H 2.153030 4.160552 3.517781 1.086985 2.719779 36 H 2.163812 4.222208 2.679171 1.088689 3.432266 37 H 2.157666 4.687472 3.994585 1.088454 2.727243 38 H 3.217734 2.427647 2.677465 3.755686 3.736346 39 H 3.717583 3.897307 2.125057 3.559872 4.885355 40 H 5.154130 5.039848 3.415765 5.642127 6.465782 41 H 5.587211 5.717207 3.413990 5.323394 6.974516 42 H 4.944411 2.859159 3.757805 6.230401 5.516159 43 H 4.933503 5.329275 7.130309 5.814518 3.485269 44 H 6.436162 4.443558 4.780208 7.212099 7.011036 45 H 6.334646 6.774731 8.534194 6.909326 4.843472 46 H 4.538768 5.294545 6.183678 4.506890 3.701288 47 H 8.271932 8.666086 10.353206 8.622268 6.853582 48 H 7.011177 7.585729 8.538269 6.864778 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618424 6.743391 0.000000 19 C 1.380334 2.780297 7.972737 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410190 4.182548 6.835417 4.137856 4.804413 22 C 6.631305 7.218491 1.368562 7.985205 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887269 7.714762 1.466507 9.230668 9.083085 25 C 4.525487 4.136471 7.346405 5.119521 4.767180 26 C 9.089899 9.062529 2.502921 10.450804 10.429981 27 C 8.090185 7.498785 2.474292 9.377724 8.863198 28 C 10.281863 10.051553 3.768555 11.632737 11.428960 29 C 9.405940 8.661313 3.750443 10.674913 10.012720 30 C 10.428279 9.876612 4.258808 11.739298 11.244480 31 C 11.771060 11.091110 5.685526 13.066030 12.446815 32 H 2.762395 3.830062 4.305484 3.980387 4.796191 33 H 4.117751 4.453518 3.629608 5.440120 5.704094 34 H 2.948157 4.200930 4.649692 4.234556 5.202913 35 H 4.558814 3.782803 4.044271 5.574240 4.941241 36 H 3.382791 2.935988 5.318164 4.157745 3.786400 37 H 4.561004 4.568263 4.300984 5.514448 5.516842 38 H 3.949659 2.843541 4.894626 4.995294 4.152085 39 H 3.343195 1.079627 6.517260 3.859880 2.142566 40 H 2.146529 3.859128 8.637473 1.078883 3.402859 41 H 3.828840 2.159428 8.837344 3.391428 1.079591 42 H 3.352322 4.695372 7.064593 4.016635 5.210413 43 H 7.543624 8.250129 2.210231 8.889189 9.512181 44 H 5.393105 4.649589 8.084460 5.858512 5.161938 45 H 9.206674 9.449150 2.733178 10.574481 10.794663 46 H 7.335899 6.550463 2.659925 8.574914 7.899348 47 H 11.206676 11.074417 4.641036 12.568254 12.452118 48 H 9.748073 8.748514 4.615037 10.958668 10.061739 21 22 23 24 25 21 C 0.000000 22 C 6.793698 0.000000 23 C 4.761507 8.800721 0.000000 24 C 7.894517 2.531961 9.737667 0.000000 25 C 2.087006 7.656732 5.202831 8.120739 0.000000 26 C 8.911817 3.018316 11.033246 1.399057 9.211088 27 C 8.137101 3.764815 9.690889 1.398694 8.027163 28 C 9.994412 4.398014 12.129392 2.417510 10.091102 29 C 9.307831 4.943788 10.916931 2.418221 9.018815 30 C 10.178158 5.202450 12.081168 2.792498 10.007177 31 C 11.433122 6.605730 13.345977 4.219235 11.120056 32 H 4.767444 4.221549 4.828855 5.677499 5.908414 33 H 3.238572 3.780554 6.088445 4.659902 3.879944 34 H 2.642440 4.405288 5.187706 5.935602 4.126641 35 H 6.315749 4.845787 5.702760 4.825104 6.493839 36 H 5.972668 5.788600 4.297493 6.343652 6.424694 37 H 6.863903 4.692885 5.909925 5.329649 7.510057 38 H 3.744494 5.590040 5.041203 5.597927 3.221767 39 H 4.668551 7.182805 3.363090 7.318371 4.214508 40 H 4.589339 8.502379 2.156370 9.958996 5.817364 41 H 5.635705 9.353861 2.136957 9.740485 5.275346 42 H 1.077117 6.821552 4.895508 8.236634 3.143421 43 H 7.509645 1.076279 9.768047 2.938033 8.440517 44 H 3.127857 8.504063 5.728023 8.730826 1.077052 45 H 9.002152 2.719905 11.277096 2.156547 9.519780 46 H 7.559038 4.026794 8.790237 2.139380 7.346921 47 H 10.826471 5.056089 13.115482 3.397031 10.980944 48 H 9.680205 5.882107 11.067714 3.398028 9.178436 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799047 6.117860 8.060054 7.492224 8.367233 33 H 5.702455 5.011381 6.811525 6.242631 7.048895 34 H 6.925508 6.452543 8.162688 7.764520 8.537492 35 H 6.176645 4.575028 7.102041 5.756492 6.926048 36 H 7.653061 6.268404 8.693754 7.497677 8.629613 37 H 6.516292 5.460029 7.589773 6.700453 7.673645 38 H 6.892690 5.300962 7.758091 6.379119 7.537787 39 H 8.694729 6.924752 9.575927 7.995230 9.268734 40 H 11.122375 10.211550 12.352718 11.536045 12.546731 41 H 11.112848 9.387614 12.037048 10.457398 11.742793 42 H 9.188906 8.633461 10.350466 9.859336 10.660012 43 H 2.908909 4.307663 4.241895 5.305520 5.281801 44 H 9.824001 8.497673 10.602628 9.381526 10.402880 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763960 0.000000 33 H 8.367012 3.319211 0.000000 34 H 9.907368 2.561731 1.772711 0.000000 35 H 8.161499 3.051414 4.244658 4.686012 0.000000 36 H 9.898730 2.502800 4.719379 4.513337 1.770776 37 H 8.971015 2.478404 4.894431 4.821806 1.768307 38 H 8.710406 4.021775 2.544113 3.481984 3.453651 39 H 10.415086 4.277513 4.487889 4.651843 3.448398 40 H 13.899913 4.516053 6.118431 4.701684 6.457444 41 H 12.880631 5.765112 6.551786 6.204418 5.487487 42 H 11.961006 4.685862 3.630725 2.540687 6.707723 43 H 6.614788 5.155002 4.595950 5.165233 5.903918 44 H 11.428417 6.842704 4.767076 5.174614 7.102708 45 H 4.570367 6.834743 5.860360 6.894752 6.662672 46 H 4.584829 5.545402 4.571824 5.994243 3.685916 47 H 2.667563 8.937710 7.673618 8.976348 8.129333 48 H 2.667334 8.014714 6.761066 8.326233 5.952548 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934693 4.792291 0.000000 39 H 3.059925 4.607876 2.382196 0.000000 40 H 4.979646 6.182962 5.966929 4.938683 0.000000 41 H 4.435891 6.201008 4.706988 2.493517 4.286020 42 H 6.207190 6.988976 4.556903 5.337641 4.232754 43 H 6.830372 5.665981 6.565099 8.234285 9.340541 44 H 7.101961 8.264597 3.738744 4.570556 6.585058 45 H 7.988423 6.768025 7.382676 9.192952 11.158984 46 H 5.410746 4.805258 4.444004 5.922272 9.458626 47 H 9.688883 8.520342 8.766479 10.624758 13.251610 48 H 7.717767 7.077289 6.503390 7.978826 11.875525 41 42 43 44 45 41 H 0.000000 42 H 6.127906 0.000000 43 H 10.392735 7.468055 0.000000 44 H 5.469943 4.156116 9.291509 0.000000 45 H 11.550855 9.159880 2.245332 10.209856 0.000000 46 H 8.376737 8.114731 4.776061 7.790040 4.281943 47 H 13.082095 11.137676 4.689756 11.500086 2.448498 48 H 10.400419 10.316887 6.323668 9.432934 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900273 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089199564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691027868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000001 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1347 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3280 2932. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 -0.000003298 -0.000002044 2 9 0.000000326 -0.000003317 -0.000000993 3 9 0.000000073 -0.000000042 -0.000000542 4 8 -0.000000165 0.000001358 0.000000666 5 7 -0.000000359 -0.000001906 0.000003003 6 7 0.000000477 0.000000225 -0.000001271 7 7 -0.000000873 -0.000000338 0.000004025 8 7 -0.000000781 -0.000002041 0.000004982 9 7 -0.000000294 0.000004961 0.000000323 10 6 -0.000000037 -0.000000414 -0.000000002 11 6 0.000000341 -0.000000470 -0.000001821 12 6 -0.000000211 -0.000001689 0.000001371 13 6 -0.000000145 -0.000000292 -0.000000022 14 6 0.000000642 0.000000921 -0.000003135 15 6 0.000000535 -0.000001107 -0.000001738 16 6 0.000000154 -0.000001829 -0.000000568 17 6 0.000000031 0.000001375 0.000000321 18 6 0.000000205 -0.000000612 -0.000001570 19 6 0.000000546 -0.000001685 -0.000000632 20 6 -0.000000240 0.000001454 -0.000000051 21 6 -0.000000545 -0.000002919 0.000003585 22 6 0.000000681 -0.000002507 -0.000001686 23 6 0.000000096 -0.000000099 -0.000000336 24 6 0.000000161 0.000000539 -0.000000999 25 6 -0.000001485 -0.000000464 0.000005287 26 6 0.000000162 -0.000000189 -0.000001052 27 6 -0.000000019 0.000002358 -0.000000562 28 6 0.000000137 0.000000983 -0.000000684 29 6 -0.000000203 0.000003458 -0.000000142 30 6 -0.000000002 0.000002862 -0.000000397 31 6 -0.000000572 0.000003835 0.000000263 32 1 0.000000670 -0.000001799 -0.000002401 33 1 -0.000000281 -0.000001611 0.000001674 34 1 0.000000046 -0.000003220 0.000000744 35 1 0.000000448 0.000002220 -0.000002613 36 1 0.000000649 0.000001340 -0.000003178 37 1 0.000000937 0.000000732 -0.000004444 38 1 -0.000000511 0.000001444 0.000001880 39 1 -0.000000252 0.000002587 0.000000425 40 1 0.000000413 -0.000002955 -0.000001054 41 1 -0.000000252 0.000002740 0.000000175 42 1 -0.000000409 -0.000004248 0.000003114 43 1 0.000000630 -0.000003388 -0.000001672 44 1 -0.000001376 0.000000388 0.000006225 45 1 0.000000407 -0.000001571 -0.000001328 46 1 -0.000000035 0.000002885 -0.000000511 47 1 0.000000132 0.000000428 -0.000000710 48 1 -0.000000352 0.000004919 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001835 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 0.000000063 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= -1.82D-12 DEPred=-1.04D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00102 0.00256 0.00342 0.00393 0.00627 Eigenvalues --- 0.00821 0.01006 0.01347 0.01452 0.01608 Eigenvalues --- 0.01754 0.01870 0.01967 0.02120 0.02126 Eigenvalues --- 0.02181 0.02190 0.02207 0.02230 0.02235 Eigenvalues --- 0.02242 0.02245 0.02258 0.02278 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02520 Eigenvalues --- 0.02560 0.02636 0.03292 0.03629 0.04049 Eigenvalues --- 0.04963 0.05214 0.05468 0.05562 0.05665 Eigenvalues --- 0.05696 0.05753 0.06017 0.06488 0.06641 Eigenvalues --- 0.07766 0.08270 0.08643 0.09349 0.12490 Eigenvalues --- 0.14817 0.15361 0.15555 0.15945 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16054 0.16089 0.16531 0.17450 Eigenvalues --- 0.18096 0.20039 0.20395 0.21964 0.22140 Eigenvalues --- 0.22811 0.22853 0.23065 0.23952 0.24034 Eigenvalues --- 0.24320 0.24692 0.24750 0.24980 0.25066 Eigenvalues --- 0.25273 0.25907 0.26755 0.27070 0.27728 Eigenvalues --- 0.28596 0.29465 0.29948 0.30592 0.32023 Eigenvalues --- 0.33308 0.34067 0.34412 0.34897 0.34993 Eigenvalues --- 0.35045 0.35170 0.35333 0.35460 0.35803 Eigenvalues --- 0.35932 0.35943 0.35970 0.36018 0.36071 Eigenvalues --- 0.36145 0.36343 0.36495 0.36568 0.36937 Eigenvalues --- 0.37672 0.41610 0.42475 0.43025 0.43394 Eigenvalues --- 0.43804 0.45009 0.45649 0.46266 0.46953 Eigenvalues --- 0.47208 0.47445 0.48008 0.48196 0.48439 Eigenvalues --- 0.48673 0.49818 0.50080 0.51138 0.52687 Eigenvalues --- 0.53568 0.53845 0.56147 0.57427 0.61650 Eigenvalues --- 0.65464 0.66933 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.53940176D-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= 1.01930555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003364 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 0.00000 0.00000 1.90174 A23 1.88104 -0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 0.00000 0.00000 2.13836 A28 2.11103 -0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 -0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 -0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 0.00000 0.00000 -0.00000 -0.00000 2.07530 A40 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 A41 2.15975 0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A43 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A49 2.11352 -0.00000 0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A53 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A54 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A57 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92423 A58 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 -0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10854 A70 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 -0.00000 0.00000 0.00000 0.00000 2.10893 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 0.00000 0.00000 -0.00000 -0.00000 2.09283 A78 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A79 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A82 2.09416 -0.00000 0.00000 0.00000 0.00000 2.09416 A83 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A84 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14199 -0.00000 0.00000 -0.00000 -0.00000 3.14199 D1 0.00565 0.00000 0.00000 -0.00000 -0.00000 0.00565 D2 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D3 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D4 3.13773 -0.00000 0.00000 0.00000 0.00000 3.13773 D5 -2.88859 0.00000 0.00000 -0.00000 -0.00000 -2.88859 D6 -0.81164 -0.00000 0.00000 -0.00000 -0.00000 -0.81164 D7 1.31091 -0.00000 0.00000 -0.00000 -0.00000 1.31091 D8 3.02666 0.00000 0.00000 0.00001 0.00001 3.02667 D9 0.01454 0.00000 0.00000 -0.00000 -0.00000 0.01454 D10 -1.01171 0.00000 0.00000 0.00001 0.00001 -1.01170 D11 1.06391 0.00000 0.00000 0.00001 0.00001 1.06392 D12 3.13120 0.00000 0.00000 0.00001 0.00001 3.13121 D13 1.97048 0.00000 0.00000 0.00002 0.00002 1.97050 D14 -2.23708 0.00000 0.00000 0.00002 0.00002 -2.23707 D15 -0.16980 0.00000 0.00000 0.00002 0.00002 -0.16978 D16 -0.02092 -0.00000 0.00000 -0.00000 -0.00000 -0.02092 D17 3.12702 0.00000 0.00000 -0.00000 -0.00000 3.12702 D18 -3.01596 -0.00000 0.00000 -0.00001 -0.00001 -3.01597 D19 0.13198 -0.00000 0.00000 -0.00001 -0.00001 0.13197 D20 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.13121 -0.00000 0.00000 -0.00000 -0.00000 3.13121 D22 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D23 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D24 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00389 D25 3.13241 -0.00000 0.00000 0.00000 0.00000 3.13241 D26 0.01712 0.00000 0.00000 0.00000 0.00000 0.01712 D27 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D30 -0.92435 0.00000 0.00000 0.00001 0.00001 -0.92433 D31 1.23014 0.00000 0.00000 0.00001 0.00001 1.23016 D32 -3.00356 -0.00000 0.00000 0.00001 0.00001 -3.00355 D33 -2.98551 0.00000 0.00000 0.00001 0.00001 -2.98550 D34 -0.83102 0.00000 0.00000 0.00001 0.00001 -0.83101 D35 1.21846 0.00000 0.00000 0.00001 0.00001 1.21847 D36 1.17051 0.00000 0.00000 0.00001 0.00001 1.17053 D37 -2.95818 0.00000 0.00000 0.00001 0.00001 -2.95817 D38 -0.90870 0.00000 0.00000 0.00001 0.00001 -0.90869 D39 1.28806 0.00000 0.00000 0.00000 0.00000 1.28806 D40 -0.79410 0.00000 0.00000 0.00000 0.00000 -0.79410 D41 -2.89820 0.00000 0.00000 0.00000 0.00000 -2.89820 D42 -2.94946 -0.00000 0.00000 0.00000 0.00000 -2.94946 D43 1.25155 -0.00000 0.00000 0.00000 0.00000 1.25155 D44 -0.85254 -0.00000 0.00000 0.00000 0.00000 -0.85254 D45 -0.83359 -0.00000 0.00000 0.00000 0.00000 -0.83359 D46 -2.91575 0.00000 0.00000 0.00000 0.00000 -2.91575 D47 1.26333 0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03968 0.00000 0.00000 0.00001 0.00001 -3.03967 D49 0.10174 0.00000 0.00000 0.00001 0.00001 0.10175 D50 1.18416 0.00000 0.00000 0.00000 0.00000 1.18417 D51 -1.95760 0.00000 0.00000 0.00001 0.00001 -1.95760 D52 -0.93728 0.00000 0.00000 0.00001 0.00001 -0.93727 D53 2.20414 0.00000 0.00000 0.00001 0.00001 2.20415 D54 1.12655 -0.00000 0.00000 0.00000 0.00000 1.12656 D55 -0.97279 -0.00000 0.00000 0.00000 0.00000 -0.97278 D56 -3.06697 -0.00000 0.00000 0.00000 0.00000 -3.06697 D57 -1.04194 0.00000 0.00000 0.00000 0.00000 -1.04194 D58 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D59 1.04771 0.00000 0.00000 0.00000 0.00000 1.04772 D60 -3.11315 0.00000 0.00000 0.00000 0.00000 -3.11314 D61 1.07070 0.00000 0.00000 0.00000 0.00000 1.07070 D62 -1.02349 0.00000 0.00000 0.00000 0.00000 -1.02348 D63 1.84526 0.00000 0.00000 0.00002 0.00002 1.84527 D64 -1.29013 0.00000 0.00000 0.00002 0.00002 -1.29011 D65 -2.27478 0.00000 0.00000 0.00002 0.00002 -2.27476 D66 0.87301 0.00000 0.00000 0.00002 0.00002 0.87303 D67 -0.18598 0.00000 0.00000 0.00002 0.00002 -0.18596 D68 2.96182 0.00000 0.00000 0.00002 0.00002 2.96184 D69 0.00568 0.00000 0.00000 -0.00000 -0.00000 0.00568 D70 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D71 -3.13575 0.00000 0.00000 -0.00000 -0.00000 -3.13575 D72 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D73 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D74 0.00748 0.00000 0.00000 0.00000 0.00000 0.00748 D75 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D76 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D77 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D78 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D79 0.00253 0.00000 0.00000 0.00000 0.00000 0.00254 D80 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D81 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D83 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D84 -0.00569 -0.00000 0.00000 0.00000 0.00000 -0.00569 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13920 0.00000 0.00000 -0.00000 -0.00000 -3.13920 D87 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.06751 -0.00000 0.00000 -0.00004 -0.00004 -3.06755 D90 0.07380 -0.00000 0.00000 -0.00004 -0.00004 0.07376 D91 0.07629 -0.00000 0.00000 -0.00004 -0.00004 0.07625 D92 -3.06558 -0.00000 0.00000 -0.00004 -0.00004 -3.06562 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00066 D95 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D96 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D102 0.00772 0.00000 0.00000 -0.00000 -0.00000 0.00772 D103 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D104 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13360 D105 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D112 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 -0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.674233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746118 -1.565503 2.600265 2 9 0 -3.557362 -0.953283 1.730703 3 9 0 -6.923486 -0.956960 -1.511492 4 8 0 -0.782681 0.321537 -1.211059 5 7 0 -2.189086 1.986010 0.814446 6 7 0 1.564799 -1.041879 0.234380 7 7 0 -1.981107 2.728928 -0.293624 8 7 0 -3.804537 3.455155 0.809620 9 7 0 8.665343 0.763704 -1.745502 10 6 0 -1.503735 -0.182163 -0.113757 11 6 0 -0.863234 -1.543685 0.272793 12 6 0 -1.379940 0.813893 1.058762 13 6 0 -2.968530 -0.394378 -0.486966 14 6 0 -0.774309 -2.471410 -0.935575 15 6 0 0.493055 -1.361773 0.887422 16 6 0 -3.929556 -0.772177 0.443542 17 6 0 -3.407232 -0.214716 -1.795966 18 6 0 2.657869 -0.933095 1.062680 19 6 0 -5.260603 -0.967889 0.134785 20 6 0 -4.734079 -0.400672 -2.159097 21 6 0 -3.284822 2.422220 1.448335 22 6 0 2.398478 -1.180509 2.383462 23 6 0 -5.637354 -0.774446 -1.182076 24 6 0 3.955096 -0.572922 0.481198 25 6 0 -2.974923 3.596993 -0.248563 26 6 0 5.120969 -0.531399 1.253452 27 6 0 4.035289 -0.262170 -0.880178 28 6 0 6.332750 -0.187294 0.687129 29 6 0 5.242400 0.082567 -1.458125 30 6 0 6.399847 0.122215 -0.675532 31 6 0 7.649633 0.476284 -1.265658 32 1 0 -1.516946 -1.985114 1.025701 33 1 0 -0.337414 1.115209 1.143653 34 1 0 -1.704067 0.377413 1.998300 35 1 0 -0.100706 -2.048371 -1.676407 36 1 0 -1.755748 -2.607438 -1.386705 37 1 0 -0.394042 -3.445210 -0.632517 38 1 0 -1.025542 1.257952 -1.301468 39 1 0 -2.679324 0.072144 -2.539911 40 1 0 -5.971863 -1.256561 0.892918 41 1 0 -5.067194 -0.260423 -3.176388 42 1 0 -3.652457 1.968838 2.353582 43 1 0 3.073151 -1.159062 3.221754 44 1 0 -3.096756 4.356189 -1.002763 45 1 0 5.086769 -0.774383 2.305869 46 1 0 3.134902 -0.294452 -1.474992 47 1 0 7.228192 -0.158896 1.290673 48 1 0 5.295570 0.321798 -2.510322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432933 0.000000 3 F 8.723514 4.673610 0.000000 4 O 4.519329 4.240046 6.279673 0.000000 5 N 4.941439 3.369147 6.040331 2.975083 0.000000 6 N 2.557700 5.336981 8.666386 3.075526 4.857596 7 N 5.852733 4.487891 6.284591 2.841380 1.350186 8 N 7.008700 4.510412 5.880660 4.799408 2.183596 9 N 9.328720 12.822893 15.685249 9.473452 11.219001 10 C 3.787002 2.866015 5.650457 1.406309 2.456063 11 C 2.829773 3.119680 6.344649 2.384819 3.809203 12 C 3.543710 2.883676 6.361842 2.398170 1.445084 13 C 4.970024 2.361600 4.124055 2.411386 2.822668 14 C 3.954052 4.142359 6.359058 2.806513 4.993272 15 C 1.743380 4.157387 7.805366 2.977358 4.290321 16 C 5.209870 1.352076 3.580492 3.719777 3.282439 17 C 6.196917 3.606302 3.604982 2.741888 3.625097 18 C 2.533555 6.251061 9.921154 4.310612 5.663548 19 C 6.520463 2.334137 2.339984 4.850330 4.315284 20 C 7.351253 4.101291 2.349969 4.127215 4.584234 21 C 5.785962 3.398239 5.780943 4.212595 1.338929 22 C 1.710414 5.995812 10.105427 5.029563 5.790889 23 C 7.461943 3.583662 1.340135 4.976934 4.847347 24 C 3.971548 7.625153 11.066248 5.109826 6.664095 25 C 6.972326 4.996173 6.158298 4.057208 2.083937 26 C 4.692823 8.701677 12.365068 6.454022 7.743835 27 C 4.962943 8.058703 10.998911 4.864466 6.831465 28 C 6.063827 9.974473 13.459350 7.381828 8.795519 29 C 6.277198 9.416869 12.210333 6.034878 8.000916 30 C 6.748620 10.300130 13.393081 7.205222 8.914232 31 C 8.171461 11.688396 14.645491 8.433911 10.168899 32 H 2.788689 2.392698 6.060125 3.295888 4.033141 33 H 3.237588 3.871867 7.397298 2.524450 2.072525 34 H 3.184445 2.297187 6.429738 3.339470 2.055320 35 H 4.386365 4.975550 6.911491 2.509603 5.180919 36 H 4.820881 3.962358 5.426340 3.091376 5.112008 37 H 3.909494 4.669166 7.042558 3.830683 5.900342 38 H 5.131686 4.527001 6.303625 0.971611 2.522102 39 H 6.390380 4.478906 4.486604 2.329227 3.892933 40 H 6.938426 2.573651 2.603177 5.817622 4.982954 41 H 8.298648 5.180656 2.588989 4.749552 5.408949 42 H 5.647998 2.989283 5.847967 4.863731 2.123838 43 H 2.442647 6.799212 11.062423 6.058832 6.586179 44 H 7.925651 5.989532 6.567512 4.655830 3.121516 45 H 4.421967 8.665093 12.603643 6.929666 7.923521 46 H 4.891786 7.449627 10.080248 3.974488 6.227912 47 H 6.760980 10.823717 14.448495 8.406162 9.670188 48 H 7.097712 9.898815 12.326322 6.215563 8.357258 6 7 8 9 10 6 N 0.000000 7 N 5.203001 0.000000 8 N 7.027374 2.251544 0.000000 9 N 7.589321 10.923230 13.010398 0.000000 10 C 3.205653 2.955451 4.401863 10.342505 0.000000 11 C 2.479643 4.452605 5.824762 10.009562 1.553514 12 C 3.577007 2.420271 3.594024 10.429483 1.543455 13 C 4.635802 3.281376 4.147162 11.758914 1.526415 14 C 2.980567 5.376986 6.881291 10.011442 2.539311 15 C 1.295157 4.924447 6.455861 8.845125 2.526066 16 C 5.504945 4.074016 4.244995 12.875649 2.557988 17 C 5.433930 3.599431 4.518284 12.112263 2.540509 18 C 1.375761 6.063833 7.815592 6.845053 4.389403 19 C 6.826529 4.960352 4.705194 14.158597 3.846192 20 C 6.768732 4.566535 4.954264 13.456275 3.829658 21 C 6.082145 2.197309 1.320991 12.480293 3.520683 22 C 2.309284 6.452229 7.902136 7.752541 4.739206 23 C 7.344990 5.141121 5.021514 14.396197 4.310326 24 C 2.448338 6.836744 8.749009 5.378772 5.505043 25 C 6.508567 1.320317 1.352083 12.073282 4.057658 26 C 3.734360 7.966345 9.785410 4.820125 6.773325 27 C 2.820197 6.744459 8.839502 4.820644 5.592369 28 C 4.865045 8.864900 10.772513 3.501868 7.877306 29 C 4.201631 7.780639 9.917867 3.501867 6.883876 30 C 5.055764 8.785282 10.837140 2.586275 7.929366 31 C 6.448267 9.938330 12.015759 1.159537 9.249031 32 H 3.318588 4.917139 5.905615 10.904796 2.132878 33 H 3.016325 2.715066 4.196173 9.461522 2.150479 34 H 3.976340 3.295344 3.911193 11.031316 2.194093 35 H 2.727277 5.317009 7.084314 9.206310 2.809466 36 H 4.013094 5.451827 6.765828 10.958671 2.750612 37 H 3.219404 6.383855 7.831110 10.051176 3.485399 38 H 3.789185 2.023023 4.123979 9.713635 1.926982 39 H 5.191370 3.548494 4.891853 11.393455 2.707934 40 H 7.568423 5.763518 5.186956 15.009681 4.704454 41 H 7.498489 5.174020 5.593576 13.844813 4.699369 42 H 6.385545 3.221622 2.148508 13.037754 3.915555 43 H 3.348621 7.281475 8.626238 7.722906 5.746987 44 H 7.238768 2.096552 2.144189 12.320900 4.891287 45 H 4.094741 8.305747 9.959070 5.620099 7.045571 46 H 2.438406 6.058878 8.211870 5.637256 4.835548 47 H 5.828330 9.780629 11.619547 3.483525 8.844180 48 H 4.828215 7.978600 10.180957 3.483619 7.226898 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054492 0.000000 15 C 1.500127 2.875933 3.848034 2.482101 0.000000 16 C 3.166498 3.065070 1.390017 3.839914 4.483764 17 C 3.538057 3.649304 1.392199 3.572845 4.871196 18 C 3.659906 4.399532 5.860716 4.259024 2.213798 19 C 4.437053 4.368985 2.443171 4.851091 5.816028 20 C 4.712113 4.804168 2.431713 4.633006 6.126004 21 C 4.793161 2.523303 3.432004 5.994441 5.376391 22 C 3.901998 4.473132 6.136948 4.769593 2.429327 23 C 5.049811 5.066533 2.783928 5.156516 6.496899 24 C 4.919565 5.542512 6.993269 5.289496 3.573938 25 C 5.581901 3.463916 3.998490 6.491549 6.156841 26 C 6.147935 6.641500 8.275737 6.581017 4.716046 27 C 5.192990 5.851675 7.016094 5.293018 4.108645 28 C 7.334416 7.786275 9.377377 7.639414 5.959997 29 C 6.551301 7.122144 8.281908 6.557182 5.490354 30 C 7.511783 8.000704 9.384503 7.633022 6.287705 31 C 8.883469 9.330064 10.682219 8.930882 7.696156 32 H 1.090444 2.802553 2.631672 2.152811 2.108975 33 H 2.846858 1.088511 3.443913 4.168681 2.625028 34 H 2.715694 1.085498 2.893281 4.193789 3.014326 35 H 2.153030 4.160547 3.517795 1.086985 2.719778 36 H 2.163812 4.222209 2.679180 1.088689 3.432266 37 H 2.157666 4.687470 3.994590 1.088454 2.727245 38 H 3.217734 2.427648 2.677464 3.755681 3.736354 39 H 3.717579 3.897312 2.125057 3.559866 4.885358 40 H 5.154133 5.039846 3.415765 5.642147 6.465777 41 H 5.587208 5.717211 3.413990 5.323399 6.974518 42 H 4.944418 2.859159 3.757826 6.230417 5.516146 43 H 4.933502 5.329269 7.130305 5.814516 3.485268 44 H 6.436162 4.443558 4.780207 7.212101 7.011037 45 H 6.334648 6.774675 8.534177 6.909349 4.843473 46 H 4.538769 5.294538 6.183693 4.506889 3.701288 47 H 8.271934 8.666027 10.353192 8.622292 6.853583 48 H 7.011178 7.585707 8.538280 6.864785 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618414 6.743395 0.000000 19 C 1.380333 2.780297 7.972729 0.000000 20 C 2.749365 1.388152 8.081103 2.420921 0.000000 21 C 3.410200 4.182571 6.835382 4.137869 4.804438 22 C 6.631293 7.218493 1.368563 7.985191 8.492135 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887259 7.714769 1.466506 9.230661 9.083093 25 C 4.525482 4.136481 7.346387 5.119516 4.767190 26 C 9.089880 9.062530 2.502921 10.450788 10.429983 27 C 8.090185 7.498802 2.474292 9.377729 8.863218 28 C 10.281846 10.051555 3.768555 11.632723 11.428965 29 C 9.405940 8.661330 3.750443 10.674919 10.012742 30 C 10.428270 9.876623 4.258809 11.739294 11.244495 31 C 11.771051 11.091121 5.685526 13.066027 12.446831 32 H 2.762392 3.830051 4.305484 3.980382 4.796180 33 H 4.117750 4.453520 3.629577 5.440119 5.704096 34 H 2.948157 4.200934 4.649656 4.234558 5.202917 35 H 4.558832 3.782817 4.044277 5.574262 4.941260 36 H 3.382814 2.935986 5.318170 4.157771 3.786405 37 H 4.561016 4.568262 4.300997 5.514462 5.516845 38 H 3.949656 2.843541 4.894630 4.995291 4.152085 39 H 3.343195 1.079627 6.517270 3.859880 2.142567 40 H 2.146529 3.859128 8.637461 1.078883 3.402859 41 H 3.828840 2.159428 8.837352 3.391428 1.079591 42 H 3.352342 4.695401 7.064550 4.016660 5.210446 43 H 7.543610 8.250131 2.210231 8.889172 9.512179 44 H 5.393097 4.649596 8.084448 5.858503 5.161943 45 H 9.206649 9.449145 2.733179 10.574458 10.794658 46 H 7.335909 6.550488 2.659925 8.574928 7.899376 47 H 11.206653 11.074416 4.641036 12.568235 12.452120 48 H 9.748079 8.748538 4.615037 10.958680 10.061768 21 22 23 24 25 21 C 0.000000 22 C 6.793675 0.000000 23 C 4.761527 8.800713 0.000000 24 C 7.894469 2.531961 9.737669 0.000000 25 C 2.087006 7.656730 5.202833 8.120708 0.000000 26 C 8.911743 3.018314 11.033240 1.399057 9.211033 27 C 8.137072 3.764816 9.690903 1.398694 8.027151 28 C 9.994333 4.398013 12.129389 2.417511 10.091042 29 C 9.307792 4.943788 10.916947 2.418221 9.018793 30 C 10.178096 5.202449 12.081175 2.792498 10.007132 31 C 11.433055 6.605730 13.345986 4.219235 11.120004 32 H 4.767451 4.221546 4.828847 5.677500 5.908415 33 H 3.238568 3.780549 6.088446 4.659857 3.879945 34 H 2.642439 4.405263 5.187709 5.935558 4.126641 35 H 6.315758 4.845786 5.702782 4.825115 6.493844 36 H 5.972686 5.788600 4.297511 6.343663 6.424697 37 H 6.863912 4.692885 5.909934 5.329671 7.510060 38 H 3.744500 5.590055 5.041201 5.597924 3.221771 39 H 4.668575 7.182814 3.363090 7.318384 4.214524 40 H 4.589347 8.502360 2.156370 9.958985 5.817355 41 H 5.635733 9.353863 2.136957 9.740498 5.275360 42 H 1.077117 6.821517 4.895539 8.236578 3.143421 43 H 7.509622 1.076279 9.768037 2.938032 8.440519 44 H 3.127857 8.504067 5.728020 8.730802 1.077052 45 H 9.002065 2.719902 11.277083 2.156547 9.519713 46 H 7.559034 4.026796 8.790260 2.139380 7.346934 47 H 10.826379 5.056087 13.115474 3.397032 10.980870 48 H 9.680179 5.882108 11.067738 3.398027 9.178427 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117861 8.060057 7.492226 8.367235 33 H 5.702396 5.011347 6.811462 6.242589 7.048840 34 H 6.925449 6.452512 8.162628 7.764484 8.537442 35 H 6.176663 4.575035 7.102061 5.756503 6.926065 36 H 7.653078 6.268410 8.693773 7.497686 8.629629 37 H 6.516327 5.460041 7.589810 6.700471 7.673675 38 H 6.892677 5.300968 7.758075 6.379119 7.537777 39 H 8.694736 6.924775 9.575938 7.995254 9.268752 40 H 11.122354 10.211551 12.352700 11.536046 12.546723 41 H 11.112856 9.387640 12.037061 10.457428 11.742815 42 H 9.188823 8.633426 10.350378 9.859290 10.659942 43 H 2.908906 4.307665 4.241892 5.305521 5.281800 44 H 9.823952 8.497667 10.602574 9.381510 10.402840 45 H 1.080645 3.393946 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763963 0.000000 33 H 8.366954 3.319218 0.000000 34 H 9.907315 2.561737 1.772711 0.000000 35 H 8.161516 3.051414 4.244645 4.686008 0.000000 36 H 9.898747 2.502802 4.719373 4.513344 1.770776 37 H 8.971047 2.478403 4.894426 4.821806 1.768307 38 H 8.710393 4.021774 2.544113 3.481985 3.453647 39 H 10.415105 4.277502 4.487891 4.651847 3.448406 40 H 13.899905 4.516050 6.118429 4.701684 6.457468 41 H 12.880657 5.765100 6.551789 6.204423 5.487505 42 H 11.960930 4.685873 3.630719 2.540686 6.707736 43 H 6.614787 5.154998 4.595951 5.165211 5.903916 44 H 11.428371 6.842703 4.767077 5.174614 7.102712 45 H 4.570366 6.834746 5.860296 6.894685 6.662692 46 H 4.584829 5.545402 4.571807 5.994229 3.685913 47 H 2.667563 8.937713 7.673549 8.976280 8.129355 48 H 2.667334 8.014716 6.761031 8.326204 5.952555 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934681 4.792288 0.000000 39 H 3.059909 4.607868 2.382200 0.000000 40 H 4.979677 6.182979 5.966926 4.938683 0.000000 41 H 4.435890 6.201008 4.706989 2.493517 4.286020 42 H 6.207218 6.988989 4.556910 5.337669 4.232775 43 H 6.830370 5.665978 6.565119 8.234296 9.340518 44 H 7.101959 8.264598 3.738747 4.570570 6.585044 45 H 7.988444 6.768066 7.382657 9.192954 11.158955 46 H 5.410744 4.805256 4.444025 5.922303 9.458637 47 H 9.688905 8.520385 8.766457 10.624765 13.251586 48 H 7.717773 7.077300 6.503397 7.978856 11.875534 41 42 43 44 45 41 H 0.000000 42 H 6.127941 0.000000 43 H 10.392738 7.468018 0.000000 44 H 5.469953 4.156116 9.291518 0.000000 45 H 11.550856 9.159783 2.245324 10.209795 0.000000 46 H 8.376770 8.114721 4.776064 7.790060 4.281943 47 H 13.082104 11.137574 4.689752 11.500017 2.448497 48 H 10.400457 10.316855 6.323669 9.432931 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900271 0.0620535 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5094814957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4696643389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000001 0.000000 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2790 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 808 238. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000795 -0.000003211 -0.000002056 2 9 0.000000457 -0.000003414 -0.000000708 3 9 0.000000227 -0.000000030 -0.000000486 4 8 -0.000000241 0.000001326 0.000000591 5 7 -0.000000623 -0.000001683 0.000002945 6 7 0.000000175 0.000000083 -0.000001596 7 7 -0.000000812 -0.000000134 0.000003970 8 7 -0.000001145 -0.000002324 0.000005159 9 7 -0.000000447 0.000004863 0.000000404 10 6 0.000000152 -0.000000172 0.000000040 11 6 0.000000504 -0.000000734 -0.000001847 12 6 -0.000000188 -0.000001809 0.000001369 13 6 0.000000176 -0.000000194 -0.000000307 14 6 0.000000610 0.000001038 -0.000003139 15 6 0.000000351 -0.000000977 -0.000001662 16 6 0.000000199 -0.000001774 -0.000000477 17 6 -0.000000244 0.000001382 0.000000013 18 6 0.000000271 -0.000000715 -0.000001149 19 6 0.000000178 -0.000001775 -0.000000679 20 6 -0.000000007 0.000001480 0.000000100 21 6 -0.000000639 -0.000002929 0.000003731 22 6 0.000000473 -0.000002453 -0.000001525 23 6 0.000000009 -0.000000081 -0.000000617 24 6 0.000000282 0.000000537 -0.000000939 25 6 -0.000000948 -0.000000576 0.000005148 26 6 0.000000431 -0.000000145 -0.000000939 27 6 -0.000000031 0.000002427 -0.000000795 28 6 0.000000068 0.000000940 -0.000000690 29 6 -0.000000136 0.000003526 -0.000000240 30 6 -0.000000122 0.000002777 -0.000000211 31 6 -0.000000274 0.000003978 0.000000081 32 1 0.000000641 -0.000001850 -0.000002388 33 1 -0.000000264 -0.000001657 0.000001680 34 1 0.000000031 -0.000003162 0.000000765 35 1 0.000000423 0.000002193 -0.000002594 36 1 0.000000622 0.000001332 -0.000003198 37 1 0.000000923 0.000000728 -0.000004433 38 1 -0.000000571 0.000001404 0.000001919 39 1 -0.000000293 0.000002611 0.000000523 40 1 0.000000405 -0.000002986 -0.000000998 41 1 -0.000000218 0.000002737 0.000000265 42 1 -0.000000391 -0.000004220 0.000003042 43 1 0.000000585 -0.000003417 -0.000001730 44 1 -0.000001413 0.000000437 0.000006209 45 1 0.000000385 -0.000001589 -0.000001369 46 1 -0.000000104 0.000002900 -0.000000542 47 1 0.000000100 0.000000392 -0.000000725 48 1 -0.000000365 0.000004921 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001835 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 0.000000053 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= 3.18D-12 DEPred=-1.67D-11 R=-1.90D-01 Trust test=-1.90D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00244 0.00328 0.00359 0.00620 Eigenvalues --- 0.00833 0.01006 0.01338 0.01463 0.01608 Eigenvalues --- 0.01788 0.01869 0.01959 0.02121 0.02127 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02236 Eigenvalues --- 0.02238 0.02247 0.02257 0.02278 0.02287 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02520 Eigenvalues --- 0.02560 0.02643 0.03288 0.03628 0.04062 Eigenvalues --- 0.04963 0.05235 0.05479 0.05552 0.05672 Eigenvalues --- 0.05717 0.05758 0.06014 0.06537 0.06633 Eigenvalues --- 0.07770 0.08311 0.08651 0.09374 0.12532 Eigenvalues --- 0.14963 0.15396 0.15534 0.15959 0.15985 Eigenvalues --- 0.15998 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16026 0.16055 0.16094 0.16606 0.17469 Eigenvalues --- 0.18125 0.20017 0.20397 0.21931 0.22130 Eigenvalues --- 0.22861 0.22890 0.23127 0.24016 0.24112 Eigenvalues --- 0.24301 0.24684 0.24755 0.24978 0.25063 Eigenvalues --- 0.25253 0.25906 0.26843 0.27038 0.27763 Eigenvalues --- 0.28585 0.29448 0.29960 0.30538 0.32085 Eigenvalues --- 0.33301 0.34009 0.34433 0.34916 0.34997 Eigenvalues --- 0.35045 0.35194 0.35340 0.35456 0.35818 Eigenvalues --- 0.35936 0.35946 0.35979 0.36027 0.36058 Eigenvalues --- 0.36148 0.36370 0.36494 0.36570 0.36983 Eigenvalues --- 0.37532 0.41636 0.42522 0.43030 0.43508 Eigenvalues --- 0.43881 0.45097 0.45495 0.46330 0.46921 Eigenvalues --- 0.47214 0.47434 0.48018 0.48242 0.48437 Eigenvalues --- 0.48701 0.49861 0.50123 0.51236 0.52729 Eigenvalues --- 0.53521 0.53845 0.56081 0.57430 0.61691 Eigenvalues --- 0.65460 0.66746 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.52340118D-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= 1.01212736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 -0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 -0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89703 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 -0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 -0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 -0.00000 0.00000 0.00000 0.00000 1.92603 A55 2.14132 0.00000 0.00000 -0.00000 -0.00000 2.14132 A56 2.21581 0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 0.00000 0.00000 0.00000 0.00000 2.10754 A59 2.25141 0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 -0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 0.00000 0.00000 0.00000 0.00000 2.12417 A64 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A65 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 -0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 -0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 -0.00000 0.00000 -0.00000 -0.00000 2.10892 A73 2.07350 0.00000 0.00000 0.00000 0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 0.00000 0.00000 0.00000 0.00000 2.09283 A78 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 -0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A82 2.09416 -0.00000 0.00000 -0.00000 -0.00000 2.09416 A83 2.09536 -0.00000 0.00000 -0.00000 -0.00000 2.09536 A84 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D2 -3.13038 -0.00000 0.00000 -0.00000 -0.00000 -3.13038 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D4 3.13773 0.00000 0.00000 -0.00000 -0.00000 3.13773 D5 -2.88859 -0.00000 0.00000 0.00000 0.00000 -2.88859 D6 -0.81164 0.00000 0.00000 0.00001 0.00001 -0.81164 D7 1.31091 -0.00000 0.00000 0.00001 0.00001 1.31091 D8 3.02667 -0.00000 0.00000 -0.00001 -0.00001 3.02666 D9 0.01454 -0.00000 0.00000 0.00000 0.00000 0.01454 D10 -1.01170 -0.00000 0.00000 -0.00001 -0.00001 -1.01171 D11 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3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D84 -0.00569 0.00000 0.00000 -0.00000 -0.00000 -0.00569 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13920 -0.00000 0.00000 0.00000 0.00000 -3.13920 D87 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.06755 0.00000 0.00000 0.00005 0.00005 -3.06750 D90 0.07376 0.00000 0.00000 0.00005 0.00005 0.07381 D91 0.07625 0.00000 0.00000 0.00005 0.00005 0.07630 D92 -3.06562 0.00000 0.00000 0.00005 0.00005 -3.06557 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D95 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13804 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 0.00000 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-0.00000 -0.00000 3.13883 D120 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 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 0.000040 0.000004 NO Predicted change in Energy=-1.819141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746129 -1.565442 2.600290 2 9 0 -3.557376 -0.953305 1.730695 3 9 0 -6.923461 -0.956991 -1.511541 4 8 0 -0.782673 0.321562 -1.211027 5 7 0 -2.189119 1.986017 0.814462 6 7 0 1.564806 -1.041870 0.234393 7 7 0 -1.981120 2.728946 -0.293596 8 7 0 -3.804596 3.455134 0.809599 9 7 0 8.665352 0.763638 -1.745546 10 6 0 -1.503736 -0.182148 -0.113736 11 6 0 -0.863227 -1.543667 0.272817 12 6 0 -1.379966 0.813906 1.058788 13 6 0 -2.968524 -0.394375 -0.486963 14 6 0 -0.774299 -2.471393 -0.935549 15 6 0 0.493061 -1.361745 0.887444 16 6 0 -3.929557 -0.772193 0.443531 17 6 0 -3.407213 -0.214705 -1.795967 18 6 0 2.657879 -0.933076 1.062688 19 6 0 -5.260598 -0.967917 0.134756 20 6 0 -4.734053 -0.400672 -2.159115 21 6 0 -3.284882 2.422202 1.448322 22 6 0 2.398490 -1.180461 2.383476 23 6 0 -5.637336 -0.774466 -1.182108 24 6 0 3.955106 -0.572921 0.481195 25 6 0 -2.974952 3.596994 -0.248558 26 6 0 5.120992 -0.531445 1.253432 27 6 0 4.035286 -0.262141 -0.880176 28 6 0 6.332773 -0.187356 0.687098 29 6 0 5.242396 0.082580 -1.458133 30 6 0 6.399856 0.122182 -0.675557 31 6 0 7.649642 0.476233 -1.265694 32 1 0 -1.516936 -1.985097 1.025727 33 1 0 -0.337444 1.115232 1.143694 34 1 0 -1.704102 0.377422 1.998320 35 1 0 -0.100702 -2.048350 -1.676385 36 1 0 -1.755739 -2.607431 -1.386675 37 1 0 -0.394022 -3.445189 -0.632490 38 1 0 -1.025537 1.257976 -1.301434 39 1 0 -2.679300 0.072171 -2.539901 40 1 0 -5.971864 -1.256604 0.892878 41 1 0 -5.067158 -0.260417 -3.176409 42 1 0 -3.652535 1.968808 2.353555 43 1 0 3.073164 -1.158998 3.221766 44 1 0 -3.096777 4.356194 -1.002755 45 1 0 5.086802 -0.774457 2.305843 46 1 0 3.134889 -0.294388 -1.474977 47 1 0 7.228225 -0.158996 1.290628 48 1 0 5.295556 0.321834 -2.510326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432952 0.000000 3 F 8.723530 4.673610 0.000000 4 O 4.519309 4.240046 6.279673 0.000000 5 N 4.941429 3.369157 6.040330 2.975082 0.000000 6 N 2.557700 5.336994 8.666381 3.075523 4.857626 7 N 5.852712 4.487907 6.284605 2.841383 1.350186 8 N 7.008698 4.510417 5.880634 4.799398 2.183596 9 N 9.328720 12.822918 15.685230 9.473454 11.219065 10 C 3.786995 2.866015 5.650457 1.406309 2.456062 11 C 2.829776 3.119675 6.344648 2.384819 3.809204 12 C 3.543699 2.883680 6.361840 2.398170 1.445084 13 C 4.970028 2.361600 4.124055 2.411385 2.822666 14 C 3.954061 4.142338 6.359039 2.806520 4.993271 15 C 1.743381 4.157396 7.805368 2.977348 4.290330 16 C 5.209884 1.352077 3.580492 3.719776 3.282443 17 C 6.196919 3.606303 3.604981 2.741887 3.625089 18 C 2.533555 6.251083 9.921155 4.310603 5.663578 19 C 6.520480 2.334138 2.339984 4.850330 4.315288 20 C 7.351260 4.101291 2.349969 4.127214 4.584226 21 C 5.785965 3.398240 5.780917 4.212586 1.338929 22 C 1.710414 5.995837 10.105438 5.029545 5.790902 23 C 7.461957 3.583662 1.340135 4.976933 4.847345 24 C 3.971548 7.625177 11.066243 5.109820 6.664138 25 C 6.972311 4.996186 6.158298 4.057203 2.083937 26 C 4.692825 8.701713 12.365072 6.454025 7.743903 27 C 4.962942 8.058714 10.998890 4.864452 6.831488 28 C 6.063829 9.974509 13.459350 7.381832 8.795591 29 C 6.277197 9.416883 12.210309 6.034868 8.000949 30 C 6.748620 10.300155 13.393068 7.205220 8.914288 31 C 8.171461 11.688421 14.645474 8.433911 10.168959 32 H 2.788695 2.392691 6.060135 3.295889 4.033138 33 H 3.237563 3.871870 7.397297 2.524451 2.072525 34 H 3.184449 2.297190 6.429735 3.339471 2.055320 35 H 4.386373 4.975531 6.911460 2.509606 5.180919 36 H 4.820889 3.962326 5.426316 3.091392 5.112004 37 H 3.909508 4.669148 7.042545 3.830687 5.900342 38 H 5.131661 4.527006 6.303629 0.971611 2.522100 39 H 6.390375 4.478907 4.486603 2.329226 3.892921 40 H 6.938448 2.573651 2.603177 5.817622 4.982960 41 H 8.298653 5.180656 2.588989 4.749551 5.408939 42 H 5.648013 2.989273 5.847924 4.863720 2.123838 43 H 2.442647 6.799240 11.062438 6.058811 6.586187 44 H 7.925632 5.989548 6.567520 4.655826 3.121516 45 H 4.421969 8.665138 12.603657 6.929674 7.923602 46 H 4.891784 7.449625 10.080218 3.974462 6.227908 47 H 6.760982 10.823759 14.448500 8.406170 9.670273 48 H 7.097710 9.898820 12.326287 6.215549 8.357278 6 7 8 9 10 6 N 0.000000 7 N 5.203020 0.000000 8 N 7.027402 2.251544 0.000000 9 N 7.589320 10.923277 13.010477 0.000000 10 C 3.205661 2.955455 4.401854 10.342518 0.000000 11 C 2.479641 4.452609 5.824756 10.009559 1.553514 12 C 3.577039 2.420270 3.594024 10.429536 1.543455 13 C 4.635804 3.281386 4.147144 11.758916 1.526415 14 C 2.980555 5.376993 6.881276 10.011420 2.539310 15 C 1.295157 4.924448 6.455868 8.845124 2.526066 16 C 5.504951 4.074032 4.244986 12.875658 2.557988 17 C 5.433924 3.599436 4.518252 12.112247 2.540509 18 C 1.375761 6.063846 7.815627 6.845053 4.389409 19 C 6.826531 4.960369 4.705182 14.158598 3.846192 20 C 6.768725 4.566542 4.954229 13.456252 3.829658 21 C 6.082178 2.197309 1.320990 12.480374 3.520674 22 C 2.309284 6.452222 7.902157 7.752542 4.739205 23 C 7.344986 5.141135 5.021489 14.396184 4.310326 24 C 2.448338 6.836769 8.749060 5.378772 5.505052 25 C 6.508587 1.320317 1.352083 12.073341 4.057656 26 C 3.734358 7.966395 9.785495 4.820125 6.773343 27 C 2.820197 6.744466 8.839525 4.820644 5.592369 28 C 4.865043 8.864954 10.772603 3.501868 7.877324 29 C 4.201631 7.780655 9.917902 3.501867 6.883879 30 C 5.055763 8.785321 10.837208 2.586275 7.929377 31 C 6.448266 9.938374 12.015833 1.159537 9.249044 32 H 3.318587 4.917142 5.905608 10.904792 2.132879 33 H 3.016367 2.715060 4.196177 9.461589 2.150479 34 H 3.976378 3.295344 3.911194 11.031377 2.194093 35 H 2.727268 5.317014 7.084298 9.206290 2.809464 36 H 4.013085 5.451838 6.765806 10.958651 2.750614 37 H 3.219384 6.383860 7.831097 10.051138 3.485399 38 H 3.789187 2.023025 4.123970 9.713647 1.926982 39 H 5.191361 3.548492 4.891818 11.393430 2.707934 40 H 7.568428 5.763538 5.186950 15.009689 4.704454 41 H 7.498479 5.174025 5.593535 13.844779 4.699369 42 H 6.385583 3.221622 2.148508 13.037845 3.915542 43 H 3.348621 7.281461 8.626259 7.722907 5.746984 44 H 7.238784 2.096552 2.144189 12.320953 4.891287 45 H 4.094738 8.305808 9.959174 5.620099 7.045594 46 H 2.438408 6.058858 8.211860 5.637256 4.835537 47 H 5.828329 9.780696 11.619658 3.483525 8.844202 48 H 4.828216 7.978602 10.180974 3.483620 7.226895 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054481 0.000000 15 C 1.500127 2.875943 3.848035 2.482100 0.000000 16 C 3.166495 3.065072 1.390017 3.839895 4.483769 17 C 3.538060 3.649301 1.392199 3.572841 4.871194 18 C 3.659906 4.399563 5.860719 4.259016 2.213799 19 C 4.437050 4.368986 2.443172 4.851069 5.816033 20 C 4.712114 4.804165 2.431712 4.632996 6.126003 21 C 4.793155 2.523303 3.431985 5.994426 5.376402 22 C 3.901999 4.473145 6.136953 4.769593 2.429328 23 C 5.049811 5.066532 2.783928 5.156499 6.496900 24 C 4.919563 5.542553 6.993272 5.289483 3.573938 25 C 5.581900 3.463916 3.998488 6.491545 6.156843 26 C 6.147933 6.641559 8.275749 6.580994 4.716045 27 C 5.192989 5.851701 7.016085 5.293011 4.108644 28 C 7.334414 7.786335 9.377388 7.639390 5.959996 29 C 6.551298 7.122177 8.281900 6.557171 5.490354 30 C 7.511780 8.000753 9.384505 7.633002 6.287704 31 C 8.883465 9.330115 10.682220 8.930861 7.696156 32 H 1.090444 2.802547 2.631679 2.152811 2.108976 33 H 2.846861 1.088511 3.443913 4.168689 2.625037 34 H 2.715697 1.085498 2.893280 4.193789 3.014345 35 H 2.153030 4.160552 3.517778 1.086985 2.719779 36 H 2.163812 4.222208 2.679169 1.088689 3.432266 37 H 2.157666 4.687472 3.994584 1.088454 2.727243 38 H 3.217735 2.427646 2.677467 3.755687 3.736344 39 H 3.717584 3.897307 2.125057 3.559872 4.885354 40 H 5.154129 5.039848 3.415765 5.642122 6.465783 41 H 5.587211 5.717206 3.413990 5.323393 6.974515 42 H 4.944409 2.859159 3.757798 6.230395 5.516161 43 H 4.933503 5.329277 7.130310 5.814518 3.485269 44 H 6.436162 4.443558 4.780209 7.212099 7.011036 45 H 6.334646 6.774742 8.534197 6.909322 4.843472 46 H 4.538768 5.294543 6.183673 4.506892 3.701288 47 H 8.271931 8.666096 10.353208 8.622263 6.853582 48 H 7.011176 7.585730 8.538265 6.864778 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618425 6.743390 0.000000 19 C 1.380334 2.780297 7.972738 0.000000 20 C 2.749365 1.388152 8.081097 2.420921 0.000000 21 C 3.410186 4.182542 6.835424 4.137852 4.804406 22 C 6.631308 7.218491 1.368562 7.985208 8.492136 23 C 2.357799 2.379833 8.595049 1.383288 1.382094 24 C 7.887270 7.714760 1.466507 9.230668 9.083083 25 C 4.525489 4.136469 7.346407 5.119524 4.767179 26 C 9.089902 9.062529 2.502921 10.450806 10.429980 27 C 8.090183 7.498780 2.474292 9.377721 8.863193 28 C 10.281866 10.051551 3.768555 11.632739 11.428958 29 C 9.405938 8.661307 3.750443 10.674911 10.012714 30 C 10.428280 9.876609 4.258808 11.739297 11.244476 31 C 11.771060 11.091106 5.685526 13.066030 12.446810 32 H 2.762395 3.830063 4.305485 3.980388 4.796192 33 H 4.117751 4.453517 3.629613 5.440120 5.704093 34 H 2.948158 4.200930 4.649698 4.234557 5.202913 35 H 4.558809 3.782799 4.044271 5.574234 4.941236 36 H 3.382785 2.935988 5.318164 4.157739 3.786398 37 H 4.561001 4.568262 4.300981 5.514445 5.516841 38 H 3.949661 2.843543 4.894623 4.995297 4.152087 39 H 3.343195 1.079627 6.517258 3.859880 2.142566 40 H 2.146529 3.859128 8.637475 1.078883 3.402859 41 H 3.828839 2.159428 8.837342 3.391428 1.079591 42 H 3.352315 4.695363 7.064602 4.016626 5.210403 43 H 7.543627 8.250128 2.210231 8.889192 9.512181 44 H 5.393108 4.649589 8.084460 5.858517 5.161939 45 H 9.206679 9.449151 2.733178 10.574486 10.794664 46 H 7.335895 6.550456 2.659925 8.574910 7.899341 47 H 11.206679 11.074417 4.641036 12.568257 12.452117 48 H 9.748070 8.748507 4.615037 10.958663 10.061731 21 22 23 24 25 21 C 0.000000 22 C 6.793704 0.000000 23 C 4.761501 8.800722 0.000000 24 C 7.894525 2.531961 9.737666 0.000000 25 C 2.087006 7.656733 5.202833 8.120741 0.000000 26 C 8.911831 3.018317 11.033246 1.399057 9.211096 27 C 8.137104 3.764815 9.690885 1.398694 8.027160 28 C 9.994426 4.398015 12.129391 2.417510 10.091110 29 C 9.307835 4.943788 10.916927 2.418221 9.018813 30 C 10.178168 5.202450 12.081165 2.792498 10.007181 31 C 11.433131 6.605730 13.345974 4.219235 11.120059 32 H 4.767442 4.221550 4.828856 5.677499 5.908414 33 H 3.238574 3.780555 6.088445 4.659909 3.879943 34 H 2.642440 4.405292 5.187707 5.935609 4.126641 35 H 6.315745 4.845788 5.702754 4.825103 6.493837 36 H 5.972663 5.788600 4.297488 6.343651 6.424693 37 H 6.863900 4.692885 5.909922 5.329646 7.510056 38 H 3.744492 5.590036 5.041205 5.597924 3.221766 39 H 4.668544 7.182804 3.363090 7.318367 4.214504 40 H 4.589336 8.502382 2.156370 9.958997 5.817368 41 H 5.635698 9.353860 2.136957 9.740481 5.275345 42 H 1.077117 6.821561 4.895497 8.236645 3.143421 43 H 7.509651 1.076279 9.768049 2.938033 8.440517 44 H 3.127857 8.504062 5.728026 8.730827 1.077052 45 H 9.002170 2.719906 11.277098 2.156547 9.519792 46 H 7.559034 4.026793 8.790231 2.139380 7.346912 47 H 10.826489 5.056090 13.115482 3.397031 10.980955 48 H 9.680204 5.882106 11.067708 3.398028 9.178430 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382022 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799047 6.117860 8.060054 7.492224 8.367233 33 H 5.702465 5.011384 6.811535 6.242635 7.048903 34 H 6.925518 6.452546 8.162698 7.764524 8.537499 35 H 6.176643 4.575029 7.102039 5.756492 6.926046 36 H 7.653058 6.268404 8.693751 7.497677 8.629611 37 H 6.516286 5.460028 7.589766 6.700451 7.673641 38 H 6.892691 5.300956 7.758091 6.379114 7.537785 39 H 8.694727 6.924746 9.575925 7.995223 9.268729 40 H 11.122378 10.211548 12.352721 11.536043 12.546732 41 H 11.112846 9.387607 12.037045 10.457391 11.742787 42 H 9.188923 8.633466 10.350483 9.859342 10.660024 43 H 2.908911 4.307663 4.241896 5.305520 5.281801 44 H 9.824007 8.497668 10.602635 9.381522 10.402881 45 H 1.080645 3.393946 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763960 0.000000 33 H 8.367019 3.319210 0.000000 34 H 9.907375 2.561731 1.772711 0.000000 35 H 8.161497 3.051414 4.244660 4.686013 0.000000 36 H 9.898728 2.502800 4.719380 4.513336 1.770776 37 H 8.971010 2.478404 4.894432 4.821807 1.768307 38 H 8.710403 4.021775 2.544111 3.481983 3.453651 39 H 10.415081 4.277516 4.487888 4.651843 3.448396 40 H 13.899913 4.516053 6.118431 4.701684 6.457438 41 H 12.880625 5.765114 6.551785 6.204418 5.487482 42 H 11.961018 4.685859 3.630728 2.540688 6.707718 43 H 6.614789 5.155002 4.595950 5.165237 5.903919 44 H 11.428418 6.842705 4.767074 5.174614 7.102706 45 H 4.570367 6.834743 5.860373 6.894764 6.662668 46 H 4.584829 5.545402 4.571822 5.994243 3.685919 47 H 2.667563 8.937710 7.673629 8.976359 8.129329 48 H 2.667334 8.014714 6.761067 8.326235 5.952548 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934696 4.792291 0.000000 39 H 3.059928 4.607877 2.382198 0.000000 40 H 4.979639 6.182958 5.966931 4.938683 0.000000 41 H 4.435890 6.201007 4.706990 2.493517 4.286020 42 H 6.207182 6.988972 4.556901 5.337633 4.232746 43 H 6.830372 5.665981 6.565094 8.234284 9.340545 44 H 7.101961 8.264596 3.738743 4.570554 6.585063 45 H 7.988420 6.768017 7.382678 9.192952 11.158989 46 H 5.410748 4.805261 4.443995 5.922264 9.458622 47 H 9.688879 8.520334 8.766480 10.624755 13.251614 48 H 7.717768 7.077289 6.503383 7.978818 11.875521 41 42 43 44 45 41 H 0.000000 42 H 6.127895 0.000000 43 H 10.392735 7.468065 0.000000 44 H 5.469943 4.156116 9.291507 0.000000 45 H 11.550855 9.159902 2.245334 10.209866 0.000000 46 H 8.376730 8.114729 4.776061 7.790030 4.281943 47 H 13.082093 11.137697 4.689757 11.500096 2.448498 48 H 10.400410 10.316889 6.323667 9.432925 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900273 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089215868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691044130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= 0.000001 -0.000000 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1295 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1457 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000459 -0.000003281 -0.000002151 2 9 0.000000284 -0.000003309 -0.000001024 3 9 0.000000122 -0.000000041 -0.000000508 4 8 -0.000000144 0.000001347 0.000000669 5 7 -0.000000320 -0.000001827 0.000002906 6 7 0.000000484 0.000000275 -0.000001313 7 7 -0.000000882 -0.000000289 0.000003944 8 7 -0.000000787 -0.000002034 0.000005034 9 7 -0.000000356 0.000004953 0.000000341 10 6 0.000000065 -0.000000413 -0.000000070 11 6 0.000000348 -0.000000400 -0.000001762 12 6 -0.000000172 -0.000001659 0.000001418 13 6 -0.000000167 -0.000000255 -0.000000118 14 6 0.000000664 0.000000843 -0.000003184 15 6 0.000000535 -0.000001150 -0.000001606 16 6 0.000000114 -0.000001887 -0.000000370 17 6 -0.000000021 0.000001387 0.000000268 18 6 0.000000188 -0.000000647 -0.000001523 19 6 0.000000600 -0.000001689 -0.000000559 20 6 -0.000000233 0.000001445 -0.000000011 21 6 -0.000000629 -0.000002976 0.000003667 22 6 0.000000663 -0.000002512 -0.000001668 23 6 0.000000035 -0.000000069 -0.000000545 24 6 0.000000275 0.000000547 -0.000000930 25 6 -0.000001432 -0.000000533 0.000005294 26 6 0.000000133 -0.000000195 -0.000001044 27 6 -0.000000023 0.000002369 -0.000000667 28 6 0.000000044 0.000000932 -0.000000494 29 6 -0.000000289 0.000003437 -0.000000178 30 6 -0.000000107 0.000002860 -0.000000446 31 6 -0.000000343 0.000003876 0.000000174 32 1 0.000000676 -0.000001793 -0.000002410 33 1 -0.000000275 -0.000001610 0.000001701 34 1 0.000000026 -0.000003278 0.000000731 35 1 0.000000451 0.000002227 -0.000002619 36 1 0.000000655 0.000001346 -0.000003167 37 1 0.000000929 0.000000751 -0.000004444 38 1 -0.000000547 0.000001412 0.000001920 39 1 -0.000000247 0.000002592 0.000000448 40 1 0.000000393 -0.000002965 -0.000001040 41 1 -0.000000252 0.000002740 0.000000193 42 1 -0.000000420 -0.000004234 0.000003101 43 1 0.000000645 -0.000003369 -0.000001684 44 1 -0.000001365 0.000000388 0.000006224 45 1 0.000000409 -0.000001551 -0.000001373 46 1 -0.000000026 0.000002880 -0.000000501 47 1 0.000000180 0.000000442 -0.000000698 48 1 -0.000000341 0.000004918 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000064 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= 4.55D-12 DEPred=-1.82D-11 R=-2.50D-01 Trust test=-2.50D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00104 0.00251 0.00347 0.00359 0.00625 Eigenvalues --- 0.00822 0.01005 0.01348 0.01462 0.01608 Eigenvalues --- 0.01764 0.01869 0.01965 0.02120 0.02127 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02235 Eigenvalues --- 0.02242 0.02246 0.02258 0.02278 0.02286 Eigenvalues --- 0.02303 0.02316 0.02320 0.02335 0.02522 Eigenvalues --- 0.02564 0.02649 0.03296 0.03628 0.04052 Eigenvalues --- 0.04962 0.05228 0.05481 0.05569 0.05667 Eigenvalues --- 0.05706 0.05755 0.06017 0.06522 0.06648 Eigenvalues --- 0.07770 0.08273 0.08657 0.09366 0.12528 Eigenvalues --- 0.14815 0.15383 0.15553 0.15947 0.15985 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16026 0.16055 0.16091 0.16567 0.17470 Eigenvalues --- 0.18103 0.20080 0.20395 0.21973 0.22160 Eigenvalues --- 0.22820 0.22858 0.23106 0.23966 0.24060 Eigenvalues --- 0.24300 0.24700 0.24751 0.24983 0.25065 Eigenvalues --- 0.25267 0.25909 0.26741 0.27090 0.27736 Eigenvalues --- 0.28632 0.29459 0.29957 0.30627 0.32045 Eigenvalues --- 0.33335 0.34102 0.34421 0.34907 0.34993 Eigenvalues --- 0.35049 0.35184 0.35342 0.35478 0.35815 Eigenvalues --- 0.35934 0.35946 0.35980 0.36022 0.36067 Eigenvalues --- 0.36149 0.36355 0.36492 0.36567 0.36962 Eigenvalues --- 0.37666 0.41604 0.42493 0.43032 0.43450 Eigenvalues --- 0.43832 0.45058 0.45657 0.46299 0.46966 Eigenvalues --- 0.47241 0.47459 0.48014 0.48238 0.48435 Eigenvalues --- 0.48714 0.49880 0.50142 0.51249 0.52689 Eigenvalues --- 0.53578 0.53881 0.56124 0.57440 0.61614 Eigenvalues --- 0.65467 0.66923 1.28406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.61815268D-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= 1.04213186D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004642 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 -0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.331319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746120 -1.565476 2.600265 2 9 0 -3.557367 -0.953306 1.730695 3 9 0 -6.923478 -0.956969 -1.511512 4 8 0 -0.782681 0.321559 -1.211045 5 7 0 -2.189105 1.986009 0.814465 6 7 0 1.564804 -1.041874 0.234377 7 7 0 -1.981123 2.728937 -0.293597 8 7 0 -3.804567 3.455142 0.809639 9 7 0 8.665361 0.763653 -1.745516 10 6 0 -1.503738 -0.182154 -0.113750 11 6 0 -0.863230 -1.543675 0.272791 12 6 0 -1.379953 0.813895 1.058777 13 6 0 -2.968530 -0.394374 -0.486966 14 6 0 -0.774301 -2.471393 -0.935582 15 6 0 0.493059 -1.361760 0.887421 16 6 0 -3.929556 -0.772189 0.443535 17 6 0 -3.407228 -0.214700 -1.795966 18 6 0 2.657874 -0.933084 1.062677 19 6 0 -5.260601 -0.967906 0.134770 20 6 0 -4.734073 -0.400659 -2.159104 21 6 0 -3.284850 2.422205 1.448349 22 6 0 2.398481 -1.180485 2.383462 23 6 0 -5.637349 -0.774450 -1.182090 24 6 0 3.955102 -0.572921 0.481194 25 6 0 -2.974945 3.596995 -0.248536 26 6 0 5.120969 -0.531362 1.253456 27 6 0 4.035305 -0.262217 -0.880193 28 6 0 6.332753 -0.187270 0.687130 29 6 0 5.242419 0.082506 -1.458143 30 6 0 6.399859 0.122189 -0.675542 31 6 0 7.649648 0.476244 -1.265670 32 1 0 -1.516939 -1.985111 1.025697 33 1 0 -0.337430 1.115216 1.143675 34 1 0 -1.704082 0.377406 1.998310 35 1 0 -0.100702 -2.048346 -1.676413 36 1 0 -1.755741 -2.607424 -1.386710 37 1 0 -0.394028 -3.445192 -0.632530 38 1 0 -1.025546 1.257974 -1.301448 39 1 0 -2.679320 0.072174 -2.539906 40 1 0 -5.971862 -1.256590 0.892897 41 1 0 -5.067185 -0.260401 -3.176395 42 1 0 -3.652488 1.968813 2.353589 43 1 0 3.073153 -1.159034 3.221754 44 1 0 -3.096779 4.356197 -1.002731 45 1 0 5.086762 -0.774306 2.305882 46 1 0 3.134923 -0.294526 -1.475014 47 1 0 7.228189 -0.158844 1.290680 48 1 0 5.295596 0.321699 -2.510348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432934 0.000000 3 F 8.723516 4.673610 0.000000 4 O 4.519317 4.240047 6.279674 0.000000 5 N 4.941424 3.369152 6.040329 2.975082 0.000000 6 N 2.557700 5.336988 8.666387 3.075530 4.857613 7 N 5.852716 4.487897 6.284592 2.841381 1.350186 8 N 7.008687 4.510417 5.880652 4.799406 2.183596 9 N 9.328720 12.822911 15.685254 9.473468 11.219050 10 C 3.786994 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543696 2.883679 6.361841 2.398170 1.445084 13 C 4.970020 2.361600 4.124055 2.411386 2.822667 14 C 3.954059 4.142351 6.359053 2.806516 4.993272 15 C 1.743381 4.157390 7.805367 2.977354 4.290324 16 C 5.209870 1.352076 3.580492 3.719777 3.282440 17 C 6.196914 3.606302 3.604982 2.741888 3.625092 18 C 2.533555 6.251070 9.921156 4.310611 5.663560 19 C 6.520465 2.334137 2.339984 4.850330 4.315285 20 C 7.351252 4.101291 2.349969 4.127215 4.584229 21 C 5.785951 3.398243 5.780935 4.212593 1.338929 22 C 1.710414 5.995818 10.105429 5.029554 5.790887 23 C 7.461944 3.583662 1.340135 4.976934 4.847345 24 C 3.971548 7.625165 11.066250 5.109830 6.664119 25 C 6.972310 4.996179 6.158296 4.057207 2.083937 26 C 4.692823 8.701684 12.365068 6.454016 7.743840 27 C 4.962944 8.058722 10.998917 4.864489 6.831520 28 C 6.063827 9.974483 13.459351 7.381828 8.795534 29 C 6.277199 9.416890 12.210340 6.034901 8.000976 30 C 6.748621 10.300146 13.393086 7.205234 8.914272 31 C 8.171461 11.688413 14.645496 8.433925 10.168944 32 H 2.788690 2.392695 6.060130 3.295888 4.033140 33 H 3.237568 3.871869 7.397297 2.524450 2.072525 34 H 3.184436 2.297188 6.429736 3.339470 2.055320 35 H 4.386371 4.975543 6.911481 2.509604 5.180919 36 H 4.820886 3.962346 5.426333 3.091382 5.112006 37 H 3.909506 4.669159 7.042556 3.830684 5.900342 38 H 5.131670 4.527004 6.303627 0.971611 2.522101 39 H 6.390375 4.478907 4.486603 2.329227 3.892927 40 H 6.938430 2.573650 2.603177 5.817622 4.982956 41 H 8.298647 5.180656 2.588989 4.749552 5.408943 42 H 5.647991 2.989285 5.847956 4.863729 2.123838 43 H 2.442647 6.799218 11.062426 6.058822 6.586174 44 H 7.925633 5.989539 6.567512 4.655829 3.121516 45 H 4.421966 8.665094 12.603640 6.929651 7.923504 46 H 4.891788 7.449651 10.080258 3.974527 6.227988 47 H 6.760979 10.823724 14.448494 8.406156 9.670191 48 H 7.097713 9.898840 12.326331 6.215597 8.357336 6 7 8 9 10 6 N 0.000000 7 N 5.203015 0.000000 8 N 7.027390 2.251544 0.000000 9 N 7.589322 10.923279 13.010458 0.000000 10 C 3.205660 2.955451 4.401861 10.342522 0.000000 11 C 2.479642 4.452606 5.824761 10.009563 1.553514 12 C 3.577024 2.420271 3.594024 10.429521 1.543455 13 C 4.635807 3.281377 4.147157 11.758927 1.526415 14 C 2.980561 5.376988 6.881287 10.011430 2.539311 15 C 1.295157 4.924448 6.455864 8.845126 2.526066 16 C 5.504950 4.074020 4.244995 12.875663 2.557988 17 C 5.433932 3.599429 4.518273 12.112271 2.540509 18 C 1.375761 6.063841 7.815606 6.845054 4.389406 19 C 6.826532 4.960356 4.705192 14.158608 3.846192 20 C 6.768733 4.566533 4.954252 13.456281 3.829658 21 C 6.082163 2.197309 1.320991 12.480348 3.520681 22 C 2.309284 6.452221 7.902136 7.752542 4.739202 23 C 7.344991 5.141122 5.021506 14.396205 4.310326 24 C 2.448339 6.836764 8.749036 5.378773 5.505052 25 C 6.508581 1.320317 1.352083 12.073338 4.057657 26 C 3.734361 7.966344 9.785416 4.820125 6.773325 27 C 2.820197 6.744517 8.839564 4.820644 5.592391 28 C 4.865046 8.864910 10.772531 3.501868 7.877310 29 C 4.201632 7.780701 9.917936 3.501867 6.883899 30 C 5.055764 8.785321 10.837188 2.586275 7.929380 31 C 6.448268 9.938375 12.015814 1.159537 9.249047 32 H 3.318587 4.917139 5.905614 10.904795 2.132878 33 H 3.016347 2.715065 4.196174 9.461567 2.150479 34 H 3.976359 3.295344 3.911193 11.031354 2.194093 35 H 2.727273 5.317010 7.084310 9.206301 2.809465 36 H 4.013090 5.451830 6.765822 10.958661 2.750613 37 H 3.219392 6.383856 7.831107 10.051151 3.485399 38 H 3.789191 2.023023 4.123977 9.713661 1.926982 39 H 5.191371 3.548489 4.891840 11.393462 2.707934 40 H 7.568427 5.763524 5.186957 15.009694 4.704455 41 H 7.498489 5.174016 5.593561 13.844816 4.699369 42 H 6.385564 3.221622 2.148507 13.037809 3.915553 43 H 3.348621 7.281464 8.626236 7.722907 5.746983 44 H 7.238781 2.096552 2.144189 12.320958 4.891287 45 H 4.094743 8.305721 9.959051 5.620098 7.045563 46 H 2.438406 6.058961 8.211953 5.637256 4.835581 47 H 5.828332 9.780626 11.619552 3.483526 8.844179 48 H 4.828215 7.978685 10.181048 3.483620 7.226928 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890680 3.054489 0.000000 15 C 1.500127 2.875936 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839908 4.483766 17 C 3.538059 3.649302 1.392199 3.572846 4.871196 18 C 3.659906 4.399545 5.860718 4.259021 2.213798 19 C 4.437053 4.368985 2.443172 4.851084 5.816030 20 C 4.712115 4.804166 2.431712 4.633005 6.126005 21 C 4.793160 2.523303 3.431999 5.994437 5.376395 22 C 3.901998 4.473131 6.136948 4.769595 2.429327 23 C 5.049812 5.066532 2.783928 5.156512 6.496900 24 C 4.919565 5.542534 6.993275 5.289490 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147936 6.641506 8.275737 6.581019 4.716047 27 C 5.192991 5.851721 7.016110 5.292999 4.108645 28 C 7.334417 7.786288 9.377380 7.639413 5.959998 29 C 6.551301 7.122192 8.281924 6.557163 5.490355 30 C 7.511784 8.000737 9.384514 7.633011 6.287706 31 C 8.883470 9.330100 10.682231 8.930871 7.696157 32 H 1.090444 2.802551 2.631675 2.152811 2.108975 33 H 2.846859 1.088511 3.443913 4.168684 2.625031 34 H 2.715695 1.085498 2.893280 4.193789 3.014333 35 H 2.153030 4.160549 3.517789 1.086985 2.719779 36 H 2.163812 4.222209 2.679177 1.088689 3.432266 37 H 2.157666 4.687471 3.994589 1.088454 2.727244 38 H 3.217734 2.427647 2.677465 3.755683 3.736350 39 H 3.717582 3.897309 2.125057 3.559871 4.885358 40 H 5.154132 5.039847 3.415765 5.642138 6.465779 41 H 5.587210 5.717208 3.413990 5.323399 6.974518 42 H 4.944417 2.859159 3.757820 6.230412 5.516151 43 H 4.933501 5.329265 7.130304 5.814519 3.485268 44 H 6.436162 4.443558 4.780207 7.212100 7.011037 45 H 6.334650 6.774663 8.534171 6.909360 4.843475 46 H 4.538769 5.294601 6.183716 4.506858 3.701288 47 H 8.271935 8.666032 10.353191 8.622295 6.853583 48 H 7.011178 7.585767 8.538302 6.864758 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743395 0.000000 19 C 1.380334 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081103 2.420921 0.000000 21 C 3.410198 4.182561 6.835398 4.137866 4.804427 22 C 6.631295 7.218491 1.368563 7.985195 8.492134 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887266 7.714771 1.466507 9.230667 9.083095 25 C 4.525485 4.136475 7.346397 5.119518 4.767183 26 C 9.089883 9.062527 2.502921 10.450791 10.429980 27 C 8.090201 7.498813 2.474293 9.377741 8.863225 28 C 10.281851 10.051555 3.768555 11.632728 11.428964 29 C 9.405956 8.661342 3.750444 10.674932 10.012751 30 C 10.428282 9.876629 4.258809 11.739303 11.244499 31 C 11.771064 11.091129 5.685527 13.066038 12.446836 32 H 2.762393 3.830057 4.305484 3.980385 4.796186 33 H 4.117750 4.453518 3.629592 5.440120 5.704094 34 H 2.948157 4.200931 4.649672 4.234557 5.202914 35 H 4.558824 3.782812 4.044276 5.574253 4.941253 36 H 3.382804 2.935989 5.318168 4.157760 3.786406 37 H 4.561011 4.568264 4.300990 5.514457 5.516847 38 H 3.949658 2.843541 4.894630 4.995293 4.152085 39 H 3.343195 1.079627 6.517268 3.859880 2.142566 40 H 2.146529 3.859128 8.637467 1.078883 3.402859 41 H 3.828840 2.159428 8.837351 3.391428 1.079591 42 H 3.352338 4.695390 7.064569 4.016654 5.210434 43 H 7.543612 8.250128 2.210231 8.889176 9.512178 44 H 5.393101 4.649590 8.084456 5.858507 5.161938 45 H 9.206647 9.449137 2.733179 10.574457 10.794652 46 H 7.335930 6.550506 2.659926 8.574945 7.899389 47 H 11.206656 11.074412 4.641036 12.568237 12.452116 48 H 9.748100 8.748555 4.615037 10.958696 10.061780 21 22 23 24 25 21 C 0.000000 22 C 6.793677 0.000000 23 C 4.761520 8.800715 0.000000 24 C 7.894497 2.531961 9.737672 0.000000 25 C 2.087006 7.656725 5.202831 8.120731 0.000000 26 C 8.911752 3.018313 11.033240 1.399057 9.211034 27 C 8.137131 3.764818 9.690911 1.398694 8.027211 28 C 9.994353 4.398012 12.129390 2.417511 10.091055 29 C 9.307856 4.943790 10.916956 2.418221 9.018861 30 C 10.178141 5.202450 12.081181 2.792499 10.007176 31 C 11.433106 6.605730 13.345993 4.219236 11.120056 32 H 4.767449 4.221547 4.828851 5.677500 5.908414 33 H 3.238569 3.780545 6.088445 4.659884 3.879944 34 H 2.642439 4.405268 5.187707 5.935582 4.126641 35 H 6.315755 4.845790 5.702773 4.825111 6.493842 36 H 5.972680 5.788602 4.297505 6.343658 6.424696 37 H 6.863909 4.692889 5.909932 5.329658 7.510059 38 H 3.744499 5.590044 5.041203 5.597932 3.221770 39 H 4.668564 7.182810 3.363090 7.318384 4.214514 40 H 4.589346 8.502365 2.156370 9.958993 5.817360 41 H 5.635721 9.353861 2.136956 9.740498 5.275351 42 H 1.077117 6.821524 4.895528 8.236608 3.143421 43 H 7.509623 1.076279 9.768039 2.938032 8.440511 44 H 3.127857 8.504059 5.728019 8.730823 1.077052 45 H 9.002051 2.719901 11.277079 2.156547 9.519688 46 H 7.559111 4.026798 8.790273 2.139380 7.347019 47 H 10.826387 5.056086 13.115473 3.397032 10.980868 48 H 9.680261 5.882109 11.067750 3.398028 9.178519 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382022 2.421529 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799050 6.117859 8.060057 7.492224 8.367235 33 H 5.702402 5.011405 6.811478 6.242648 7.048880 34 H 6.925460 6.452555 8.162645 7.764529 8.537475 35 H 6.176667 4.575017 7.102062 5.756485 6.926057 36 H 7.653081 6.268394 8.693773 7.497671 8.629621 37 H 6.516328 5.460005 7.589805 6.700434 7.673653 38 H 6.892670 5.301004 7.758075 6.379158 7.537798 39 H 8.694731 6.924785 9.575935 7.995265 9.268756 40 H 11.122359 10.211563 12.352706 11.536060 12.546733 41 H 11.112852 9.387645 12.037058 10.457433 11.742817 42 H 9.188837 8.633482 10.350402 9.859352 10.659988 43 H 2.908904 4.307666 4.241891 5.305523 5.281801 44 H 9.823949 8.497728 10.602584 9.381580 10.402884 45 H 1.080645 3.393947 2.125432 3.863449 3.378877 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366997 3.319215 0.000000 34 H 9.907351 2.561734 1.772711 0.000000 35 H 8.161507 3.051414 4.244651 4.686010 0.000000 36 H 9.898737 2.502801 4.719376 4.513341 1.770776 37 H 8.971023 2.478404 4.894428 4.821806 1.768307 38 H 8.710417 4.021774 2.544112 3.481984 3.453648 39 H 10.415111 4.277508 4.487889 4.651844 3.448404 40 H 13.899917 4.516052 6.118430 4.701684 6.457457 41 H 12.880659 5.765106 6.551787 6.204420 5.487499 42 H 11.960982 4.685871 3.630721 2.540686 6.707732 43 H 6.614788 5.154998 4.595944 5.165214 5.903920 44 H 11.428423 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834749 5.860280 6.894680 6.662705 46 H 4.584829 5.545399 4.571886 5.994284 3.685881 47 H 2.667563 8.937714 7.673554 8.976289 8.129361 48 H 2.667334 8.014713 6.761104 8.326259 5.952528 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934687 4.792289 0.000000 39 H 3.059919 4.607874 2.382198 0.000000 40 H 4.979663 6.182972 5.966928 4.938683 0.000000 41 H 4.435894 6.201011 4.706988 2.493517 4.286020 42 H 6.207209 6.988986 4.556908 5.337658 4.232771 43 H 6.830372 5.665983 6.565106 8.234290 9.340524 44 H 7.101960 8.264597 3.738746 4.570561 6.585051 45 H 7.988455 6.768084 7.382635 9.192944 11.158956 46 H 5.410720 4.805202 4.444084 5.922321 9.458653 47 H 9.688909 8.520388 8.766450 10.624758 13.251590 48 H 7.717750 7.077251 6.503452 7.978873 11.875550 41 42 43 44 45 41 H 0.000000 42 H 6.127927 0.000000 43 H 10.392735 7.468024 0.000000 44 H 5.469944 4.156116 9.291507 0.000000 45 H 11.550849 9.159775 2.245320 10.209766 0.000000 46 H 8.376780 8.114793 4.776067 7.790147 4.281943 47 H 13.082099 11.137587 4.689750 11.500012 2.448497 48 H 10.400466 10.316932 6.323672 9.433029 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900278 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5088342277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4690170687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.chk" B after Tr= -0.000001 -0.000001 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2014. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3318 2780. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000740 -0.000003244 -0.000001971 2 9 0.000000447 -0.000003397 -0.000000755 3 9 0.000000206 -0.000000029 -0.000000495 4 8 -0.000000214 0.000001301 0.000000593 5 7 -0.000000507 -0.000001854 0.000002957 6 7 0.000000297 0.000000082 -0.000001538 7 7 -0.000000813 -0.000000212 0.000004091 8 7 -0.000001054 -0.000002207 0.000005013 9 7 -0.000000385 0.000004893 0.000000368 10 6 0.000000109 -0.000000193 0.000000061 11 6 0.000000444 -0.000000715 -0.000001862 12 6 -0.000000237 -0.000001734 0.000001365 13 6 0.000000110 -0.000000244 -0.000000180 14 6 0.000000603 0.000001027 -0.000003126 15 6 0.000000388 -0.000000974 -0.000001706 16 6 0.000000151 -0.000001770 -0.000000605 17 6 -0.000000169 0.000001362 0.000000083 18 6 0.000000233 -0.000000672 -0.000001263 19 6 0.000000302 -0.000001743 -0.000000670 20 6 -0.000000056 0.000001478 0.000000051 21 6 -0.000000573 -0.000002871 0.000003672 22 6 0.000000545 -0.000002451 -0.000001623 23 6 -0.000000005 -0.000000107 -0.000000492 24 6 0.000000215 0.000000535 -0.000000975 25 6 -0.000001189 -0.000000491 0.000005216 26 6 0.000000342 -0.000000172 -0.000000975 27 6 -0.000000034 0.000002418 -0.000000688 28 6 0.000000155 0.000000951 -0.000000703 29 6 -0.000000208 0.000003525 -0.000000246 30 6 -0.000000098 0.000002780 -0.000000184 31 6 -0.000000364 0.000003944 0.000000142 32 1 0.000000634 -0.000001837 -0.000002395 33 1 -0.000000270 -0.000001653 0.000001682 34 1 0.000000053 -0.000003148 0.000000746 35 1 0.000000436 0.000002200 -0.000002601 36 1 0.000000629 0.000001334 -0.000003194 37 1 0.000000928 0.000000727 -0.000004432 38 1 -0.000000568 0.000001418 0.000001897 39 1 -0.000000279 0.000002612 0.000000493 40 1 0.000000408 -0.000002973 -0.000001022 41 1 -0.000000225 0.000002737 0.000000224 42 1 -0.000000387 -0.000004250 0.000003069 43 1 0.000000601 -0.000003426 -0.000001713 44 1 -0.000001398 0.000000408 0.000006217 45 1 0.000000386 -0.000001599 -0.000001345 46 1 -0.000000068 0.000002909 -0.000000531 47 1 0.000000095 0.000000389 -0.000000733 48 1 -0.000000356 0.000004935 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001835 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 0.000000039 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= 3.64D-12 DEPred=-2.33D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00105 0.00251 0.00331 0.00354 0.00627 Eigenvalues --- 0.00829 0.01006 0.01340 0.01475 0.01608 Eigenvalues --- 0.01784 0.01870 0.01961 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02208 0.02232 0.02235 Eigenvalues --- 0.02240 0.02246 0.02257 0.02281 0.02287 Eigenvalues --- 0.02302 0.02316 0.02321 0.02335 0.02522 Eigenvalues --- 0.02563 0.02649 0.03291 0.03633 0.04056 Eigenvalues --- 0.04963 0.05241 0.05484 0.05550 0.05670 Eigenvalues --- 0.05708 0.05758 0.06016 0.06533 0.06637 Eigenvalues --- 0.07777 0.08302 0.08652 0.09349 0.12514 Eigenvalues --- 0.14933 0.15370 0.15540 0.15963 0.15984 Eigenvalues --- 0.15998 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16027 0.16057 0.16094 0.16596 0.17479 Eigenvalues --- 0.18112 0.20021 0.20383 0.21919 0.22121 Eigenvalues --- 0.22833 0.22867 0.23108 0.24001 0.24095 Eigenvalues --- 0.24303 0.24693 0.24752 0.24980 0.25064 Eigenvalues --- 0.25253 0.25906 0.26889 0.27062 0.27731 Eigenvalues --- 0.28597 0.29461 0.29946 0.30508 0.32063 Eigenvalues --- 0.33285 0.34078 0.34409 0.34925 0.34998 Eigenvalues --- 0.35046 0.35207 0.35350 0.35472 0.35819 Eigenvalues --- 0.35937 0.35945 0.35978 0.36027 0.36065 Eigenvalues --- 0.36147 0.36358 0.36494 0.36574 0.36979 Eigenvalues --- 0.37554 0.41608 0.42505 0.43033 0.43475 Eigenvalues --- 0.43828 0.45068 0.45481 0.46342 0.46940 Eigenvalues --- 0.47210 0.47451 0.48031 0.48229 0.48446 Eigenvalues --- 0.48703 0.49808 0.50169 0.51258 0.52685 Eigenvalues --- 0.53541 0.53864 0.56081 0.57433 0.61610 Eigenvalues --- 0.65461 0.66764 1.28479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.90957541D-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: 0.51205 0.48795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002652 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 3.29451 0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 -0.00000 0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 -0.00000 0.00000 2.53021 R10 2.44749 0.00000 -0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 -0.00000 0.00000 2.93572 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 -0.00000 0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 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3.13805 D97 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13947 D102 0.00771 0.00000 0.00000 0.00000 0.00000 0.00772 D103 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D104 -3.13360 0.00000 0.00000 0.00000 0.00000 -3.13359 D105 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D106 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 -0.00000 0.00000 -3.14035 D111 3.13433 -0.00000 -0.00000 -0.00000 -0.00000 3.13432 D112 -0.00428 -0.00000 -0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D115 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D118 -3.13992 -0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.524404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565475 2.600274 2 9 0 -3.557369 -0.953295 1.730698 3 9 0 -6.923475 -0.956974 -1.511515 4 8 0 -0.782678 0.321550 -1.211045 5 7 0 -2.189102 1.986012 0.814456 6 7 0 1.564802 -1.041875 0.234384 7 7 0 -1.981117 2.728936 -0.293610 8 7 0 -3.804563 3.455147 0.809619 9 7 0 8.665350 0.763670 -1.745521 10 6 0 -1.503736 -0.182156 -0.113748 11 6 0 -0.863231 -1.543676 0.272802 12 6 0 -1.379952 0.813898 1.058774 13 6 0 -2.968528 -0.394376 -0.486965 14 6 0 -0.774303 -2.471401 -0.935566 15 6 0 0.493058 -1.361760 0.887430 16 6 0 -3.929557 -0.772185 0.443536 17 6 0 -3.407224 -0.214710 -1.795967 18 6 0 2.657874 -0.933086 1.062682 19 6 0 -5.260601 -0.967902 0.134771 20 6 0 -4.734068 -0.400670 -2.159106 21 6 0 -3.284848 2.422212 1.448335 22 6 0 2.398483 -1.180486 2.383467 23 6 0 -5.637346 -0.774455 -1.182092 24 6 0 3.955101 -0.572921 0.481196 25 6 0 -2.974939 3.596994 -0.248555 26 6 0 5.120977 -0.531409 1.253445 27 6 0 4.035291 -0.262168 -0.880180 28 6 0 6.332759 -0.187313 0.687118 29 6 0 5.242402 0.082561 -1.458132 30 6 0 6.399852 0.122198 -0.675543 31 6 0 7.649639 0.476257 -1.265673 32 1 0 -1.516941 -1.985106 1.025710 33 1 0 -0.337428 1.115219 1.143673 34 1 0 -1.704083 0.377415 1.998309 35 1 0 -0.100702 -2.048360 -1.676399 36 1 0 -1.755742 -2.607433 -1.386695 37 1 0 -0.394032 -3.445199 -0.632509 38 1 0 -1.025543 1.257964 -1.301453 39 1 0 -2.679314 0.072159 -2.539907 40 1 0 -5.971864 -1.256582 0.892898 41 1 0 -5.067179 -0.260418 -3.176398 42 1 0 -3.652488 1.968825 2.353577 43 1 0 3.073157 -1.159033 3.221758 44 1 0 -3.096770 4.356192 -1.002754 45 1 0 5.086780 -0.774396 2.305862 46 1 0 3.134901 -0.294442 -1.474991 47 1 0 7.228203 -0.158923 1.290658 48 1 0 5.295570 0.321792 -2.510329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432942 0.000000 3 F 8.723521 4.673610 0.000000 4 O 4.519319 4.240047 6.279673 0.000000 5 N 4.941433 3.369152 6.040331 2.975083 0.000000 6 N 2.557700 5.336988 8.666385 3.075525 4.857610 7 N 5.852723 4.487897 6.284594 2.841381 1.350186 8 N 7.008697 4.510415 5.880653 4.799406 2.183596 9 N 9.328720 12.822907 15.685243 9.473456 11.219034 10 C 3.786998 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119679 6.344649 2.384818 3.809203 12 C 3.543703 2.883678 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954057 4.142351 6.359050 2.806516 4.993272 15 C 1.743381 4.157392 7.805367 2.977353 4.290325 16 C 5.209876 1.352076 3.580492 3.719777 3.282441 17 C 6.196918 3.606302 3.604982 2.741888 3.625094 18 C 2.533555 6.251072 9.921155 4.310608 5.663561 19 C 6.520470 2.334137 2.339984 4.850330 4.315286 20 C 7.351255 4.101291 2.349969 4.127215 4.584231 21 C 5.785960 3.398241 5.780936 4.212593 1.338929 22 C 1.710414 5.995824 10.105432 5.029554 5.790894 23 C 7.461949 3.583662 1.340134 4.976934 4.847347 24 C 3.971548 7.625165 11.066247 5.109825 6.664116 25 C 6.972318 4.996178 6.158297 4.057207 2.083937 26 C 4.692823 8.701693 12.365070 6.454022 7.743861 27 C 4.962943 8.058712 10.998904 4.864465 6.831484 28 C 6.063828 9.974489 13.459351 7.381830 8.795549 29 C 6.277197 9.416879 12.210326 6.034879 8.000940 30 C 6.748620 10.300143 13.393077 7.205224 8.914261 31 C 8.171460 11.688409 14.645486 8.433914 10.168930 32 H 2.788691 2.392696 6.060130 3.295888 4.033140 33 H 3.237575 3.871869 7.397298 2.524451 2.072525 34 H 3.184445 2.297188 6.429736 3.339470 2.055320 35 H 4.386368 4.975543 6.911479 2.509605 5.180920 36 H 4.820885 3.962345 5.426330 3.091383 5.112006 37 H 3.909501 4.669158 7.042552 3.830685 5.900342 38 H 5.131675 4.527003 6.303625 0.971611 2.522102 39 H 6.390377 4.478907 4.486604 2.329227 3.892928 40 H 6.938436 2.573651 2.603177 5.817622 4.982957 41 H 8.298650 5.180656 2.588989 4.749552 5.408945 42 H 5.648001 2.989282 5.847956 4.863728 2.123838 43 H 2.442647 6.799225 11.062430 6.058823 6.586182 44 H 7.925641 5.989538 6.567514 4.655829 3.121516 45 H 4.421967 8.665110 12.603648 6.929666 7.923548 46 H 4.891786 7.449632 10.080239 3.974486 6.227925 47 H 6.760980 10.823735 14.448497 8.406164 9.670220 48 H 7.097712 9.898823 12.326311 6.215564 8.357281 6 7 8 9 10 6 N 0.000000 7 N 5.203012 0.000000 8 N 7.027387 2.251544 0.000000 9 N 7.589321 10.923258 13.010438 0.000000 10 C 3.205657 2.955452 4.401861 10.342513 0.000000 11 C 2.479642 4.452606 5.824761 10.009561 1.553514 12 C 3.577022 2.420271 3.594024 10.429510 1.543455 13 C 4.635804 3.281378 4.147157 11.758918 1.526415 14 C 2.980561 5.376989 6.881287 10.011431 2.539311 15 C 1.295157 4.924448 6.455865 8.845125 2.526066 16 C 5.504948 4.074021 4.244994 12.875655 2.557989 17 C 5.433928 3.599431 4.518274 12.112259 2.540509 18 C 1.375761 6.063841 7.815607 6.845053 4.389406 19 C 6.826531 4.960357 4.705192 14.158600 3.846192 20 C 6.768730 4.566536 4.954254 13.456268 3.829658 21 C 6.082161 2.197309 1.320991 12.480333 3.520681 22 C 2.309284 6.452226 7.902144 7.752541 4.739205 23 C 7.344989 5.141124 5.021507 14.396194 4.310326 24 C 2.448339 6.836758 8.749033 5.378772 5.505048 25 C 6.508578 1.320317 1.352083 12.073316 4.057658 26 C 3.734360 7.966365 9.785442 4.820125 6.773332 27 C 2.820197 6.744474 8.839522 4.820643 5.592373 28 C 4.865045 8.864923 10.772549 3.501868 7.877314 29 C 4.201632 7.780658 9.917893 3.501867 6.883881 30 C 5.055763 8.785306 10.837174 2.586275 7.929373 31 C 6.448267 9.938357 12.015797 1.159537 9.249039 32 H 3.318587 4.917139 5.905613 10.904794 2.132878 33 H 3.016345 2.715065 4.196174 9.461556 2.150479 34 H 3.976358 3.295344 3.911193 11.031346 2.194093 35 H 2.727272 5.317012 7.084310 9.206300 2.809466 36 H 4.013089 5.451830 6.765821 10.958661 2.750613 37 H 3.219395 6.383857 7.831106 10.051158 3.485399 38 H 3.789187 2.023024 4.123977 9.713646 1.926982 39 H 5.191366 3.548492 4.891842 11.393447 2.707934 40 H 7.568426 5.763524 5.186956 15.009687 4.704455 41 H 7.498485 5.174020 5.593564 13.844801 4.699369 42 H 6.385562 3.221622 2.148508 13.037796 3.915552 43 H 3.348621 7.281470 8.626245 7.722906 5.746985 44 H 7.238777 2.096552 2.144189 12.320933 4.891287 45 H 4.094740 8.305766 9.959104 5.620099 7.045578 46 H 2.438407 6.058887 8.211883 5.637256 4.835550 47 H 5.828330 9.780655 11.619588 3.483525 8.844188 48 H 4.828216 7.978619 10.180981 3.483619 7.226903 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054488 0.000000 15 C 1.500127 2.875937 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839907 4.483766 17 C 3.538058 3.649303 1.392199 3.572844 4.871195 18 C 3.659906 4.399546 5.860718 4.259020 2.213798 19 C 4.437052 4.368985 2.443172 4.851082 5.816031 20 C 4.712114 4.804167 2.431713 4.633002 6.126004 21 C 4.793160 2.523303 3.431999 5.994436 5.376396 22 C 3.901999 4.473137 6.136950 4.769593 2.429327 23 C 5.049812 5.066533 2.783928 5.156509 6.496900 24 C 4.919564 5.542531 6.993272 5.289490 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147934 6.641523 8.275742 6.581008 4.716046 27 C 5.192990 5.851694 7.016094 5.293012 4.108645 28 C 7.334416 7.786300 9.377382 7.639404 5.959997 29 C 6.551300 7.122166 8.281908 6.557175 5.490355 30 C 7.511782 8.000729 9.384506 7.633012 6.287705 31 C 8.883468 9.330090 10.682222 8.930872 7.696156 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168685 2.625032 34 H 2.715695 1.085498 2.893280 4.193789 3.014334 35 H 2.153030 4.160550 3.517789 1.086985 2.719778 36 H 2.163812 4.222208 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736350 39 H 3.717581 3.897310 2.125057 3.559869 4.885356 40 H 5.154132 5.039847 3.415765 5.642137 6.465780 41 H 5.587209 5.717209 3.413990 5.323396 6.974517 42 H 4.944416 2.859159 3.757819 6.230411 5.516152 43 H 4.933502 5.329272 7.130307 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334647 6.774698 8.534183 6.909340 4.843473 46 H 4.538769 5.294552 6.183690 4.506884 3.701288 47 H 8.271933 8.666054 10.353198 8.622282 6.853582 48 H 7.011178 7.585727 8.538279 6.864777 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743393 0.000000 19 C 1.380333 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410197 4.182563 6.835400 4.137866 4.804429 22 C 6.631299 7.218492 1.368563 7.985199 8.492136 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887265 7.714766 1.466507 9.230665 9.083090 25 C 4.525485 4.136477 7.346397 5.119518 4.767186 26 C 9.089889 9.062529 2.502921 10.450796 10.429981 27 C 8.090188 7.498796 2.474292 9.377729 8.863210 28 C 10.281855 10.051554 3.768555 11.632730 11.428962 29 C 9.405943 8.661324 3.750443 10.674919 10.012734 30 C 10.428276 9.876619 4.258809 11.739297 11.244489 31 C 11.771057 11.091117 5.685526 13.066030 12.446824 32 H 2.762394 3.830056 4.305484 3.980385 4.796185 33 H 4.117751 4.453519 3.629593 5.440120 5.704096 34 H 2.948157 4.200932 4.649675 4.234557 5.202915 35 H 4.558824 3.782810 4.044273 5.574251 4.941251 36 H 3.382802 2.935986 5.318167 4.157758 3.786402 37 H 4.561010 4.568262 4.300990 5.514454 5.516844 38 H 3.949657 2.843540 4.894629 4.995292 4.152084 39 H 3.343195 1.079627 6.517264 3.859879 2.142567 40 H 2.146529 3.859128 8.637468 1.078883 3.402859 41 H 3.828840 2.159428 8.837348 3.391428 1.079591 42 H 3.352336 4.695390 7.064571 4.016652 5.210434 43 H 7.543618 8.250130 2.210231 8.889181 9.512180 44 H 5.393101 4.649593 8.084455 5.858507 5.161941 45 H 9.206660 9.449146 2.733178 10.574468 10.794659 46 H 7.335908 6.550480 2.659925 8.574925 7.899365 47 H 11.206664 11.074416 4.641036 12.568244 12.452118 48 H 9.748080 8.748530 4.615037 10.958677 10.061757 21 22 23 24 25 21 C 0.000000 22 C 6.793685 0.000000 23 C 4.761520 8.800718 0.000000 24 C 7.894494 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202833 8.120726 0.000000 26 C 8.911776 3.018315 11.033242 1.399057 9.211058 27 C 8.137095 3.764816 9.690898 1.398694 8.027167 28 C 9.994370 4.398013 12.129390 2.417511 10.091071 29 C 9.307820 4.943788 10.916941 2.418221 9.018815 30 C 10.178130 5.202449 12.081173 2.792498 10.007160 31 C 11.433092 6.605730 13.345983 4.219235 11.120036 32 H 4.767448 4.221548 4.828851 5.677500 5.908414 33 H 3.238569 3.780551 6.088446 4.659882 3.879945 34 H 2.642439 4.405276 5.187707 5.935582 4.126641 35 H 6.315755 4.845786 5.702771 4.825109 6.493843 36 H 5.972679 5.788600 4.297502 6.343657 6.424696 37 H 6.863908 4.692886 5.909929 5.329660 7.510059 38 H 3.744499 5.590048 5.041201 5.597927 3.221770 39 H 4.668565 7.182809 3.363090 7.318377 4.214517 40 H 4.589346 8.502371 2.156370 9.958992 5.817359 41 H 5.635723 9.353862 2.136957 9.740492 5.275354 42 H 1.077117 6.821533 4.895528 8.236607 3.143421 43 H 7.509632 1.076279 9.768043 2.938032 8.440518 44 H 3.127857 8.504064 5.728021 8.730816 1.077052 45 H 9.002100 2.719903 11.277088 2.156547 9.519738 46 H 7.559049 4.026795 8.790252 2.139380 7.346943 47 H 10.826420 5.056087 13.115477 3.397032 10.980902 48 H 9.680204 5.882107 11.067729 3.398028 9.178447 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117860 8.060056 7.492225 8.367234 33 H 5.702423 5.011372 6.811493 6.242618 7.048871 34 H 6.925477 6.452533 8.162657 7.764508 8.537470 35 H 6.176655 4.575028 7.102052 5.756494 6.926055 36 H 7.653070 6.268404 8.693764 7.497679 8.629620 37 H 6.516312 5.460030 7.589793 6.700458 7.673659 38 H 6.892682 5.300972 7.758083 6.379126 7.537786 39 H 8.694731 6.924766 9.575932 7.995244 9.268744 40 H 11.122365 10.211553 12.352710 11.536048 12.546729 41 H 11.112851 9.387628 12.037055 10.457415 11.742805 42 H 9.188860 8.633450 10.350419 9.859320 10.659979 43 H 2.908906 4.307664 4.241892 5.305521 5.281800 44 H 9.823973 8.497680 10.602600 9.381529 10.402866 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366987 3.319214 0.000000 34 H 9.907345 2.561733 1.772711 0.000000 35 H 8.161506 3.051414 4.244652 4.686010 0.000000 36 H 9.898737 2.502801 4.719376 4.513340 1.770776 37 H 8.971030 2.478403 4.894429 4.821806 1.768307 38 H 8.710404 4.021774 2.544115 3.481985 3.453649 39 H 10.415097 4.277508 4.487890 4.651844 3.448402 40 H 13.899911 4.516052 6.118430 4.701684 6.457456 41 H 12.880645 5.765106 6.551788 6.204420 5.487496 42 H 11.960971 4.685869 3.630721 2.540686 6.707731 43 H 6.614787 5.155000 4.595949 5.165223 5.903916 44 H 11.428401 6.842704 4.767077 5.174614 7.102711 45 H 4.570366 6.834745 5.860321 6.894714 6.662684 46 H 4.584829 5.545402 4.571828 5.994245 3.685908 47 H 2.667563 8.937712 7.673580 8.976312 8.129345 48 H 2.667334 8.014715 6.761059 8.326227 5.952547 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934686 4.792289 0.000000 39 H 3.059917 4.607872 2.382197 0.000000 40 H 4.979661 6.182970 5.966927 4.938683 0.000000 41 H 4.435890 6.201008 4.706987 2.493517 4.286020 42 H 6.207207 6.988984 4.556908 5.337658 4.232769 43 H 6.830371 5.665980 6.565109 8.234290 9.340531 44 H 7.101960 8.264598 3.738746 4.570564 6.585050 45 H 7.988436 6.768051 7.382662 9.192951 11.158969 46 H 5.410741 4.805249 4.444027 5.922291 9.458635 47 H 9.688896 8.520367 8.766466 10.624760 13.251598 48 H 7.717766 7.077288 6.503404 7.978845 11.875533 41 42 43 44 45 41 H 0.000000 42 H 6.127928 0.000000 43 H 10.392737 7.468034 0.000000 44 H 5.469948 4.156116 9.291513 0.000000 45 H 11.550854 9.159822 2.245326 10.209817 0.000000 46 H 8.376757 8.114737 4.776063 7.790066 4.281943 47 H 13.082099 11.137619 4.689753 11.500047 2.448498 48 H 10.400441 10.316881 6.323669 9.432950 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5090273667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4692102075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2427 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1377. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1457 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000648 -0.000003268 -0.000002023 2 9 0.000000406 -0.000003373 -0.000000879 3 9 0.000000103 -0.000000040 -0.000000546 4 8 -0.000000244 0.000001374 0.000000627 5 7 -0.000000624 -0.000001687 0.000002998 6 7 0.000000275 0.000000133 -0.000001372 7 7 -0.000000848 -0.000000164 0.000003878 8 7 -0.000001008 -0.000002310 0.000005147 9 7 -0.000000414 0.000004888 0.000000394 10 6 0.000000005 -0.000000279 -0.000000004 11 6 0.000000485 -0.000000662 -0.000001853 12 6 -0.000000157 -0.000001880 0.000001340 13 6 0.000000045 -0.000000240 -0.000000106 14 6 0.000000618 0.000001031 -0.000003116 15 6 0.000000465 -0.000001019 -0.000001735 16 6 0.000000274 -0.000001756 -0.000000497 17 6 -0.000000109 0.000001389 0.000000148 18 6 0.000000374 -0.000000636 -0.000001403 19 6 0.000000276 -0.000001748 -0.000000701 20 6 -0.000000111 0.000001481 -0.000000009 21 6 -0.000000677 -0.000002876 0.000003683 22 6 0.000000526 -0.000002462 -0.000001651 23 6 0.000000107 -0.000000103 -0.000000384 24 6 0.000000200 0.000000521 -0.000000962 25 6 -0.000001019 -0.000000583 0.000005204 26 6 0.000000170 -0.000000162 -0.000001027 27 6 -0.000000017 0.000002352 -0.000000542 28 6 0.000000069 0.000000949 -0.000000626 29 6 -0.000000198 0.000003492 -0.000000241 30 6 -0.000000147 0.000002801 -0.000000318 31 6 -0.000000238 0.000003972 0.000000075 32 1 0.000000643 -0.000001833 -0.000002382 33 1 -0.000000244 -0.000001635 0.000001651 34 1 0.000000028 -0.000003173 0.000000794 35 1 0.000000422 0.000002200 -0.000002587 36 1 0.000000621 0.000001326 -0.000003199 37 1 0.000000935 0.000000726 -0.000004436 38 1 -0.000000522 0.000001434 0.000001909 39 1 -0.000000266 0.000002604 0.000000455 40 1 0.000000421 -0.000002973 -0.000001022 41 1 -0.000000229 0.000002740 0.000000231 42 1 -0.000000392 -0.000004223 0.000003060 43 1 0.000000601 -0.000003404 -0.000001677 44 1 -0.000001414 0.000000424 0.000006223 45 1 0.000000414 -0.000001566 -0.000001365 46 1 -0.000000071 0.000002888 -0.000000545 47 1 0.000000156 0.000000422 -0.000000706 48 1 -0.000000339 0.000004909 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 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= -1.27D-11 DEPred=-1.52D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00102 0.00241 0.00342 0.00360 0.00620 Eigenvalues --- 0.00825 0.01005 0.01342 0.01464 0.01608 Eigenvalues --- 0.01776 0.01869 0.01964 0.02121 0.02127 Eigenvalues --- 0.02181 0.02190 0.02208 0.02231 0.02235 Eigenvalues --- 0.02242 0.02247 0.02258 0.02279 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02335 0.02521 Eigenvalues --- 0.02563 0.02647 0.03296 0.03626 0.04061 Eigenvalues --- 0.04961 0.05239 0.05485 0.05569 0.05670 Eigenvalues --- 0.05713 0.05758 0.06013 0.06529 0.06644 Eigenvalues --- 0.07768 0.08294 0.08657 0.09381 0.12528 Eigenvalues --- 0.14864 0.15405 0.15543 0.15950 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16027 0.16055 0.16093 0.16579 0.17480 Eigenvalues --- 0.18138 0.20084 0.20422 0.21980 0.22178 Eigenvalues --- 0.22857 0.22884 0.23144 0.24028 0.24095 Eigenvalues --- 0.24295 0.24716 0.24755 0.24978 0.25062 Eigenvalues --- 0.25255 0.25910 0.26849 0.27113 0.27765 Eigenvalues --- 0.28651 0.29447 0.29977 0.30633 0.32102 Eigenvalues --- 0.33339 0.34112 0.34438 0.34914 0.34994 Eigenvalues --- 0.35049 0.35197 0.35350 0.35474 0.35820 Eigenvalues --- 0.35934 0.35947 0.35980 0.36027 0.36071 Eigenvalues --- 0.36149 0.36358 0.36496 0.36576 0.36974 Eigenvalues --- 0.37711 0.41588 0.42477 0.43035 0.43473 Eigenvalues --- 0.43855 0.45081 0.45708 0.46333 0.46969 Eigenvalues --- 0.47249 0.47450 0.48010 0.48232 0.48435 Eigenvalues --- 0.48712 0.49891 0.50145 0.51265 0.52729 Eigenvalues --- 0.53583 0.53875 0.56114 0.57442 0.61693 Eigenvalues --- 0.65464 0.66831 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.91117594D-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: 0.62351 0.37649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001535 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 3.29451 -0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 -0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 0.00000 0.00000 -0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.93572 0.00000 -0.00000 0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 -0.00000 0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 0.00000 2.77130 R34 2.61404 0.00000 -0.00000 0.00000 -0.00000 2.61404 R35 2.03879 0.00000 -0.00000 0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 -0.00000 0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 -0.00000 0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 -0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 0.00000 0.00000 -0.00000 0.00000 2.61164 R46 2.04015 0.00000 -0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 -0.00000 0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 -0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 0.00000 -0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 -0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 0.00000 -0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 0.00000 1.91202 A14 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 -0.00000 -0.00000 0.00000 0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 -0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 -0.00000 0.00000 0.00000 1.88410 A21 1.92847 0.00000 -0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 -0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 -0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 -0.00000 -0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 -0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 -0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 -0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 0.00000 -0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 -0.00000 -0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 -0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 0.00000 -0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 -0.00000 0.00000 -0.00000 0.00000 2.15975 A42 2.12924 -0.00000 -0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 0.00000 -0.00000 0.00000 -0.00000 2.09414 A45 2.00002 -0.00000 -0.00000 0.00000 -0.00000 2.00002 A46 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 -0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 -0.00000 0.00000 -0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A54 1.92603 -0.00000 -0.00000 0.00000 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-3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.660767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565459 2.600275 2 9 0 -3.557371 -0.953308 1.730694 3 9 0 -6.923471 -0.956979 -1.511525 4 8 0 -0.782678 0.321562 -1.211038 5 7 0 -2.189113 1.986012 0.814466 6 7 0 1.564805 -1.041872 0.234383 7 7 0 -1.981125 2.728942 -0.293595 8 7 0 -3.804581 3.455138 0.809626 9 7 0 8.665359 0.763642 -1.745528 10 6 0 -1.503737 -0.182150 -0.113744 11 6 0 -0.863228 -1.543671 0.272801 12 6 0 -1.379959 0.813900 1.058782 13 6 0 -2.968527 -0.394374 -0.486965 14 6 0 -0.774300 -2.471391 -0.935569 15 6 0 0.493060 -1.361753 0.887430 16 6 0 -3.929557 -0.772192 0.443532 17 6 0 -3.407222 -0.214701 -1.795966 18 6 0 2.657877 -0.933080 1.062681 19 6 0 -5.260600 -0.967912 0.134763 20 6 0 -4.734065 -0.400663 -2.159109 21 6 0 -3.284864 2.422203 1.448341 22 6 0 2.398485 -1.180473 2.383467 23 6 0 -5.637343 -0.774457 -1.182099 24 6 0 3.955105 -0.572921 0.481194 25 6 0 -2.974951 3.596995 -0.248542 26 6 0 5.120978 -0.531392 1.253447 27 6 0 4.035299 -0.262191 -0.880188 28 6 0 6.332761 -0.187302 0.687118 29 6 0 5.242412 0.082530 -1.458141 30 6 0 6.399859 0.122184 -0.675548 31 6 0 7.649648 0.476236 -1.265680 32 1 0 -1.516937 -1.985105 1.025709 33 1 0 -0.337437 1.115223 1.143685 34 1 0 -1.704092 0.377412 1.998314 35 1 0 -0.100701 -2.048346 -1.676402 36 1 0 -1.755739 -2.607425 -1.386698 37 1 0 -0.394025 -3.445189 -0.632515 38 1 0 -1.025544 1.257976 -1.301442 39 1 0 -2.679312 0.072175 -2.539903 40 1 0 -5.971863 -1.256599 0.892887 41 1 0 -5.067174 -0.260406 -3.176401 42 1 0 -3.652508 1.968810 2.353578 43 1 0 3.073158 -1.159018 3.221758 44 1 0 -3.096782 4.356196 -1.002738 45 1 0 5.086777 -0.774359 2.305868 46 1 0 3.134912 -0.294478 -1.475002 47 1 0 7.228203 -0.158900 1.290661 48 1 0 5.295584 0.321743 -2.510342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432941 0.000000 3 F 8.723522 4.673610 0.000000 4 O 4.519313 4.240047 6.279673 0.000000 5 N 4.941425 3.369155 6.040329 2.975083 0.000000 6 N 2.557700 5.336991 8.666385 3.075527 4.857620 7 N 5.852713 4.487901 6.284596 2.841382 1.350186 8 N 7.008690 4.510418 5.880646 4.799404 2.183596 9 N 9.328720 12.822916 15.685246 9.473465 11.219061 10 C 3.786993 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119677 6.344649 2.384818 3.809203 12 C 3.543696 2.883680 6.361840 2.398171 1.445084 13 C 4.970023 2.361600 4.124055 2.411386 2.822667 14 C 3.954060 4.142345 6.359047 2.806517 4.993272 15 C 1.743381 4.157393 7.805368 2.977351 4.290327 16 C 5.209875 1.352076 3.580492 3.719777 3.282442 17 C 6.196916 3.606302 3.604982 2.741888 3.625090 18 C 2.533555 6.251076 9.921156 4.310608 5.663569 19 C 6.520471 2.334137 2.339984 4.850330 4.315286 20 C 7.351255 4.101291 2.349969 4.127215 4.584228 21 C 5.785955 3.398243 5.780929 4.212591 1.338929 22 C 1.710414 5.995826 10.105433 5.029550 5.790893 23 C 7.461949 3.583662 1.340134 4.976934 4.847345 24 C 3.971548 7.625171 11.066248 5.109827 6.664129 25 C 6.972309 4.996183 6.158296 4.057206 2.083937 26 C 4.692823 8.701696 12.365069 6.454020 7.743865 27 C 4.962943 8.058721 10.998908 4.864477 6.831514 28 C 6.063827 9.974494 13.459351 7.381830 8.795559 29 C 6.277198 9.416890 12.210329 6.034891 8.000972 30 C 6.748620 10.300151 13.393079 7.205230 8.914283 31 C 8.171461 11.688418 14.645489 8.433922 10.168955 32 H 2.788693 2.392693 6.060132 3.295888 4.033139 33 H 3.237564 3.871870 7.397297 2.524452 2.072525 34 H 3.184441 2.297189 6.429735 3.339470 2.055320 35 H 4.386372 4.975538 6.911473 2.509605 5.180920 36 H 4.820888 3.962337 5.426326 3.091386 5.112005 37 H 3.909508 4.669153 7.042550 3.830685 5.900342 38 H 5.131666 4.527005 6.303626 0.971611 2.522101 39 H 6.390375 4.478907 4.486603 2.329226 3.892924 40 H 6.938438 2.573651 2.603177 5.817622 4.982958 41 H 8.298649 5.180656 2.588989 4.749552 5.408941 42 H 5.647998 2.989282 5.847946 4.863726 2.123838 43 H 2.442647 6.799228 11.062431 6.058817 6.586180 44 H 7.925631 5.989543 6.567514 4.655828 3.121516 45 H 4.421966 8.665111 12.603646 6.929659 7.923541 46 H 4.891787 7.449644 10.080244 3.974506 6.227964 47 H 6.760980 10.823738 14.448497 8.406162 9.670225 48 H 7.097712 9.898835 12.326316 6.215582 8.357321 6 7 8 9 10 6 N 0.000000 7 N 5.203019 0.000000 8 N 7.027397 2.251544 0.000000 9 N 7.589322 10.923284 13.010472 0.000000 10 C 3.205661 2.955453 4.401859 10.342522 0.000000 11 C 2.479642 4.452607 5.824760 10.009562 1.553514 12 C 3.577032 2.420270 3.594024 10.429531 1.543455 13 C 4.635806 3.281380 4.147153 11.758925 1.526415 14 C 2.980557 5.376990 6.881283 10.011425 2.539311 15 C 1.295157 4.924448 6.455866 8.845126 2.526066 16 C 5.504950 4.074025 4.244992 12.875662 2.557989 17 C 5.433929 3.599431 4.518265 12.112263 2.540509 18 C 1.375761 6.063845 7.815616 6.845053 4.389408 19 C 6.826532 4.960360 4.705189 14.158606 3.846192 20 C 6.768730 4.566535 4.954244 13.456271 3.829658 21 C 6.082171 2.197309 1.320991 12.480364 3.520679 22 C 2.309284 6.452222 7.902145 7.752542 4.739203 23 C 7.344990 5.141126 5.021500 14.396198 4.310326 24 C 2.448339 6.836769 8.749048 5.378772 5.505053 25 C 6.508586 1.320317 1.352083 12.073347 4.057657 26 C 3.734360 7.966365 9.785448 4.820125 6.773332 27 C 2.820197 6.744503 8.839555 4.820644 5.592385 28 C 4.865045 8.864930 10.772562 3.501868 7.877316 29 C 4.201632 7.780691 9.917930 3.501867 6.883893 30 C 5.055764 8.785327 10.837201 2.586275 7.929381 31 C 6.448267 9.938381 12.015827 1.159537 9.249048 32 H 3.318587 4.917140 5.905611 10.904794 2.132879 33 H 3.016358 2.715063 4.196175 9.461581 2.150480 34 H 3.976369 3.295344 3.911193 11.031367 2.194093 35 H 2.727269 5.317013 7.084307 9.206295 2.809465 36 H 4.013087 5.451832 6.765816 10.958656 2.750613 37 H 3.219388 6.383858 7.831103 10.051144 3.485399 38 H 3.789191 2.023024 4.123975 9.713660 1.926982 39 H 5.191367 3.548489 4.891832 11.393451 2.707934 40 H 7.568428 5.763529 5.186956 15.009693 4.704455 41 H 7.498485 5.174018 5.593552 13.844802 4.699369 42 H 6.385573 3.221622 2.148508 13.037828 3.915549 43 H 3.348621 7.281463 8.626245 7.722906 5.746983 44 H 7.238784 2.096552 2.144189 12.320964 4.891287 45 H 4.094741 8.305754 9.959098 5.620099 7.045574 46 H 2.438407 6.058929 8.211925 5.637256 4.835567 47 H 5.828331 9.780655 11.619595 3.483525 8.844189 48 H 4.828216 7.978662 10.181029 3.483619 7.226919 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166496 3.065072 1.390018 3.839902 4.483767 17 C 3.538059 3.649301 1.392199 3.572844 4.871195 18 C 3.659906 4.399554 5.860719 4.259018 2.213798 19 C 4.437052 4.368985 2.443172 4.851077 5.816031 20 C 4.712115 4.804166 2.431713 4.633002 6.126004 21 C 4.793159 2.523303 3.431995 5.994433 5.376398 22 C 3.901999 4.473137 6.136950 4.769594 2.429327 23 C 5.049812 5.066532 2.783928 5.156506 6.496900 24 C 4.919565 5.542544 6.993275 5.289487 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156843 26 C 6.147934 6.641528 8.275742 6.581009 4.716046 27 C 5.192990 5.851718 7.016102 5.293002 4.108645 28 C 7.334416 7.786308 9.377383 7.639404 5.959997 29 C 6.551300 7.122191 8.281917 6.557165 5.490355 30 C 7.511783 8.000747 9.384512 7.633007 6.287705 31 C 8.883468 9.330110 10.682228 8.930866 7.696157 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443913 4.168687 2.625034 34 H 2.715696 1.085498 2.893279 4.193789 3.014338 35 H 2.153030 4.160551 3.517785 1.086985 2.719778 36 H 2.163812 4.222208 2.679173 1.088689 3.432266 37 H 2.157666 4.687472 3.994586 1.088454 2.727244 38 H 3.217734 2.427647 2.677465 3.755685 3.736348 39 H 3.717583 3.897308 2.125057 3.559872 4.885356 40 H 5.154131 5.039847 3.415765 5.642131 6.465781 41 H 5.587211 5.717207 3.413990 5.323397 6.974517 42 H 4.944414 2.859159 3.757813 6.230406 5.516156 43 H 4.933502 5.329270 7.130307 5.814518 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334648 6.774693 8.534180 6.909345 4.843473 46 H 4.538769 5.294585 6.183702 4.506869 3.701289 47 H 8.271934 8.666058 10.353198 8.622283 6.853583 48 H 7.011178 7.585759 8.538291 6.864764 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618422 6.743393 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081101 2.420921 0.000000 21 C 3.410195 4.182555 6.835410 4.137862 4.804420 22 C 6.631301 7.218491 1.368563 7.985200 8.492135 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887269 7.714767 1.466507 9.230668 9.083091 25 C 4.525487 4.136472 7.346403 5.119520 4.767181 26 C 9.089891 9.062528 2.502921 10.450797 10.429980 27 C 8.090196 7.498802 2.474292 9.377735 8.863214 28 C 10.281858 10.051554 3.768555 11.632732 11.428962 29 C 9.405951 8.661330 3.750444 10.674925 10.012738 30 C 10.428283 9.876622 4.258809 11.739302 11.244491 31 C 11.771064 11.091121 5.685527 13.066036 12.446827 32 H 2.762394 3.830059 4.305484 3.980386 4.796189 33 H 4.117751 4.453518 3.629602 5.440120 5.704094 34 H 2.948157 4.200930 4.649685 4.234556 5.202913 35 H 4.558819 3.782808 4.044272 5.574245 4.941247 36 H 3.382796 2.935988 5.318165 4.157751 3.786402 37 H 4.561006 4.568263 4.300987 5.514451 5.516844 38 H 3.949659 2.843540 4.894629 4.995293 4.152084 39 H 3.343195 1.079627 6.517264 3.859880 2.142566 40 H 2.146529 3.859128 8.637471 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352331 4.695381 7.064583 4.016645 5.210424 43 H 7.543619 8.250128 2.210231 8.889183 9.512179 44 H 5.393104 4.649589 8.084459 5.858510 5.161938 45 H 9.206659 9.449142 2.733179 10.574468 10.794656 46 H 7.335919 6.550489 2.659926 8.574933 7.899372 47 H 11.206665 11.074414 4.641036 12.568245 12.452117 48 H 9.748091 8.748539 4.615037 10.958686 10.061763 21 22 23 24 25 21 C 0.000000 22 C 6.793688 0.000000 23 C 4.761514 8.800718 0.000000 24 C 7.894510 2.531961 9.737670 0.000000 25 C 2.087006 7.656728 5.202831 8.120738 0.000000 26 C 8.911784 3.018314 11.033242 1.399057 9.211060 27 C 8.137126 3.764817 9.690902 1.398694 8.027198 28 C 9.994383 4.398013 12.129391 2.417511 10.091079 29 C 9.307854 4.943789 10.916946 2.418221 9.018850 30 C 10.178156 5.202450 12.081176 2.792498 10.007183 31 C 11.433121 6.605730 13.345986 4.219235 11.120064 32 H 4.767447 4.221548 4.828854 5.677499 5.908414 33 H 3.238570 3.780549 6.088446 4.659897 3.879944 34 H 2.642439 4.405279 5.187706 5.935596 4.126641 35 H 6.315752 4.845788 5.702766 4.825106 6.493841 36 H 5.972673 5.788601 4.297498 6.343654 6.424695 37 H 6.863906 4.692888 5.909927 5.329653 7.510058 38 H 3.744497 5.590042 5.041202 5.597932 3.221769 39 H 4.668556 7.182807 3.363090 7.318378 4.214510 40 H 4.589344 8.502373 2.156370 9.958996 5.817363 41 H 5.635713 9.353861 2.136957 9.740492 5.275348 42 H 1.077117 6.821539 4.895518 8.236625 3.143421 43 H 7.509634 1.076279 9.768044 2.938032 8.440513 44 H 3.127857 8.504060 5.728021 8.730828 1.077052 45 H 9.002096 2.719902 11.277086 2.156547 9.519727 46 H 7.559089 4.026796 8.790258 2.139380 7.346986 47 H 10.826428 5.056087 13.115477 3.397032 10.980904 48 H 9.680247 5.882108 11.067736 3.398028 9.178495 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117859 8.060056 7.492224 8.367234 33 H 5.702428 5.011403 6.811503 6.242649 7.048893 34 H 6.925484 6.452556 8.162668 7.764532 8.537488 35 H 6.176657 4.575019 7.102052 5.756485 6.926051 36 H 7.653071 6.268396 8.693764 7.497671 8.629616 37 H 6.516312 5.460012 7.589790 6.700439 7.673647 38 H 6.892680 5.300991 7.758084 6.379146 7.537797 39 H 8.694729 6.924771 9.575931 7.995250 9.268746 40 H 11.122367 10.211559 12.352713 11.536055 12.546734 41 H 11.112849 9.387631 12.037053 10.457418 11.742806 42 H 9.188871 8.633481 10.350435 9.859354 10.660005 43 H 2.908905 4.307665 4.241891 5.305521 5.281800 44 H 9.823974 8.497712 10.602607 9.381565 10.402889 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367011 3.319213 0.000000 34 H 9.907365 2.561732 1.772711 0.000000 35 H 8.161501 3.051414 4.244656 4.686011 0.000000 36 H 9.898732 2.502801 4.719377 4.513338 1.770776 37 H 8.971017 2.478403 4.894430 4.821806 1.768307 38 H 8.710417 4.021775 2.544114 3.481984 3.453650 39 H 10.415100 4.277511 4.487889 4.651843 3.448402 40 H 13.899917 4.516052 6.118431 4.701683 6.457450 41 H 12.880646 5.765110 6.551787 6.204419 5.487493 42 H 11.961000 4.685866 3.630722 2.540686 6.707728 43 H 6.614787 5.155000 4.595946 5.165225 5.903919 44 H 11.428428 6.842704 4.767076 5.174614 7.102709 45 H 4.570366 6.834746 5.860315 6.894713 6.662690 46 H 4.584829 5.545401 4.571869 5.994274 3.685892 47 H 2.667563 8.937712 7.673584 8.976318 8.129348 48 H 2.667334 8.014714 6.761098 8.326256 5.952534 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934689 4.792290 0.000000 39 H 3.059923 4.607875 2.382196 0.000000 40 H 4.979653 6.182965 5.966928 4.938683 0.000000 41 H 4.435892 6.201010 4.706987 2.493517 4.286020 42 H 6.207199 6.988981 4.556906 5.337649 4.232764 43 H 6.830373 5.665983 6.565102 8.234287 9.340533 44 H 7.101960 8.264597 3.738745 4.570557 6.585055 45 H 7.988441 6.768059 7.382652 9.192946 11.158969 46 H 5.410729 4.805222 4.444056 5.922301 9.458643 47 H 9.688897 8.520367 8.766463 10.624757 13.251600 48 H 7.717755 7.077263 6.503432 7.978854 11.875541 41 42 43 44 45 41 H 0.000000 42 H 6.127916 0.000000 43 H 10.392735 7.468040 0.000000 44 H 5.469942 4.156116 9.291507 0.000000 45 H 11.550850 9.159823 2.245324 10.209804 0.000000 46 H 8.376762 8.114775 4.776065 7.790110 4.281943 47 H 13.082096 11.137630 4.689751 11.500047 2.448497 48 H 10.400446 10.316922 6.323670 9.432999 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900276 0.0620532 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5087292377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4689120749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2199 2053. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2800 2623. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 3 cycles NFock= 3 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 0.000000678 -0.000003251 -0.000002045 2 9 0.000000398 -0.000003365 -0.000000796 3 9 0.000000138 -0.000000038 -0.000000524 4 8 -0.000000212 0.000001385 0.000000643 5 7 -0.000000502 -0.000001766 0.000002946 6 7 0.000000343 0.000000188 -0.000001431 7 7 -0.000000876 -0.000000245 0.000004005 8 7 -0.000000955 -0.000002135 0.000005082 9 7 -0.000000476 0.000004888 0.000000418 10 6 0.000000027 -0.000000312 0.000000025 11 6 0.000000429 -0.000000594 -0.000001878 12 6 -0.000000200 -0.000001776 0.000001355 13 6 0.000000036 -0.000000232 -0.000000168 14 6 0.000000627 0.000001000 -0.000003110 15 6 0.000000441 -0.000001086 -0.000001693 16 6 0.000000217 -0.000001779 -0.000000562 17 6 -0.000000143 0.000001376 0.000000142 18 6 0.000000302 -0.000000657 -0.000001300 19 6 0.000000268 -0.000001740 -0.000000691 20 6 -0.000000093 0.000001468 0.000000038 21 6 -0.000000570 -0.000002945 0.000003644 22 6 0.000000544 -0.000002493 -0.000001658 23 6 0.000000088 -0.000000082 -0.000000454 24 6 0.000000199 0.000000530 -0.000000976 25 6 -0.000001185 -0.000000561 0.000005185 26 6 0.000000243 -0.000000174 -0.000001036 27 6 -0.000000063 0.000002366 -0.000000570 28 6 0.000000068 0.000000916 -0.000000572 29 6 -0.000000276 0.000003504 -0.000000272 30 6 -0.000000203 0.000002773 -0.000000198 31 6 -0.000000028 0.000004018 -0.000000023 32 1 0.000000648 -0.000001826 -0.000002381 33 1 -0.000000265 -0.000001634 0.000001655 34 1 0.000000044 -0.000003198 0.000000778 35 1 0.000000435 0.000002211 -0.000002599 36 1 0.000000624 0.000001331 -0.000003194 37 1 0.000000939 0.000000720 -0.000004436 38 1 -0.000000512 0.000001423 0.000001902 39 1 -0.000000280 0.000002580 0.000000473 40 1 0.000000417 -0.000002966 -0.000001018 41 1 -0.000000232 0.000002731 0.000000235 42 1 -0.000000414 -0.000004239 0.000003100 43 1 0.000000587 -0.000003400 -0.000001714 44 1 -0.000001407 0.000000416 0.000006225 45 1 0.000000407 -0.000001591 -0.000001365 46 1 -0.000000070 0.000002910 -0.000000533 47 1 0.000000149 0.000000405 -0.000000732 48 1 -0.000000333 0.000004947 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000031 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= -2.18D-11 DEPred=-4.66D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00257 0.00340 0.00381 0.00631 Eigenvalues --- 0.00822 0.01007 0.01345 0.01472 0.01609 Eigenvalues --- 0.01769 0.01870 0.01965 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02235 Eigenvalues --- 0.02241 0.02246 0.02257 0.02282 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02521 Eigenvalues --- 0.02563 0.02646 0.03292 0.03642 0.04047 Eigenvalues --- 0.04964 0.05236 0.05480 0.05559 0.05667 Eigenvalues --- 0.05705 0.05756 0.06020 0.06525 0.06646 Eigenvalues --- 0.07778 0.08282 0.08642 0.09343 0.12492 Eigenvalues --- 0.14871 0.15374 0.15546 0.15957 0.15986 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16028 0.16054 0.16093 0.16570 0.17477 Eigenvalues --- 0.18098 0.20027 0.20372 0.21918 0.22126 Eigenvalues --- 0.22774 0.22860 0.23102 0.23992 0.24056 Eigenvalues --- 0.24308 0.24698 0.24751 0.24981 0.25067 Eigenvalues --- 0.25256 0.25909 0.26896 0.27088 0.27712 Eigenvalues --- 0.28621 0.29458 0.29946 0.30525 0.32015 Eigenvalues --- 0.33286 0.34097 0.34379 0.34914 0.34996 Eigenvalues --- 0.35048 0.35199 0.35355 0.35466 0.35827 Eigenvalues --- 0.35936 0.35945 0.35980 0.36028 0.36069 Eigenvalues --- 0.36148 0.36352 0.36496 0.36576 0.36981 Eigenvalues --- 0.37551 0.41528 0.42455 0.43040 0.43449 Eigenvalues --- 0.43784 0.45067 0.45495 0.46375 0.46960 Eigenvalues --- 0.47259 0.47458 0.48055 0.48225 0.48432 Eigenvalues --- 0.48701 0.49828 0.50166 0.51291 0.52653 Eigenvalues --- 0.53557 0.53856 0.56095 0.57424 0.61550 Eigenvalues --- 0.65455 0.66777 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.08585227D-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= 1.00427668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006227 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 -0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05733 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61403 R35 2.03879 0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 -0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 -0.00000 0.00000 0.00000 0.00000 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0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.006665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565495 2.600283 2 9 0 -3.557367 -0.953267 1.730709 3 9 0 -6.923477 -0.956973 -1.511501 4 8 0 -0.782674 0.321526 -1.211054 5 7 0 -2.189084 1.986017 0.814432 6 7 0 1.564797 -1.041880 0.234394 7 7 0 -1.981093 2.728930 -0.293639 8 7 0 -3.804540 3.455157 0.809577 9 7 0 8.665326 0.763725 -1.745517 10 6 0 -1.503733 -0.182165 -0.113750 11 6 0 -0.863235 -1.543685 0.272813 12 6 0 -1.379940 0.813901 1.058761 13 6 0 -2.968526 -0.394381 -0.486963 14 6 0 -0.774312 -2.471422 -0.935545 15 6 0 0.493054 -1.361770 0.887441 16 6 0 -3.929556 -0.772172 0.443545 17 6 0 -3.407222 -0.214731 -1.795966 18 6 0 2.657871 -0.933096 1.062690 19 6 0 -5.260602 -0.967887 0.134783 20 6 0 -4.734068 -0.400690 -2.159101 21 6 0 -3.284830 2.422226 1.448304 22 6 0 2.398484 -1.180505 2.383474 23 6 0 -5.637347 -0.774456 -1.182081 24 6 0 3.955094 -0.572922 0.481203 25 6 0 -2.974912 3.596992 -0.248596 26 6 0 5.120986 -0.531486 1.253432 27 6 0 4.035263 -0.262081 -0.880155 28 6 0 6.332764 -0.187375 0.687104 29 6 0 5.242370 0.082663 -1.458107 30 6 0 6.399836 0.122225 -0.675538 31 6 0 7.649619 0.476301 -1.265669 32 1 0 -1.516948 -1.985104 1.025725 33 1 0 -0.337415 1.115216 1.143653 34 1 0 -1.704071 0.377430 1.998303 35 1 0 -0.100709 -2.048391 -1.676382 36 1 0 -1.755752 -2.607453 -1.386674 37 1 0 -0.394045 -3.445219 -0.632479 38 1 0 -1.025531 1.257941 -1.301470 39 1 0 -2.679311 0.072123 -2.539911 40 1 0 -5.971865 -1.256552 0.892916 41 1 0 -5.067178 -0.260450 -3.176395 42 1 0 -3.652475 1.968848 2.353548 43 1 0 3.073158 -1.159052 3.221764 44 1 0 -3.096738 4.356184 -1.002801 45 1 0 5.086805 -0.774548 2.305832 46 1 0 3.134861 -0.294298 -1.474949 47 1 0 7.228221 -0.159046 1.290627 48 1 0 5.295522 0.321965 -2.510288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432946 0.000000 3 F 8.723522 4.673610 0.000000 4 O 4.519331 4.240045 6.279673 0.000000 5 N 4.941452 3.369147 6.040334 2.975082 0.000000 6 N 2.557700 5.336982 8.666381 3.075519 4.857595 7 N 5.852741 4.487895 6.284603 2.841382 1.350186 8 N 7.008717 4.510408 5.880652 4.799403 2.183596 9 N 9.328720 12.822887 15.685227 9.473431 11.218982 10 C 3.787008 2.866015 5.650457 1.406309 2.456062 11 C 2.829775 3.119680 6.344647 2.384819 3.809203 12 C 3.543721 2.883675 6.361843 2.398170 1.445084 13 C 4.970031 2.361600 4.124055 2.411385 2.822668 14 C 3.954050 4.142354 6.359050 2.806516 4.993272 15 C 1.743381 4.157390 7.805365 2.977356 4.290324 16 C 5.209881 1.352077 3.580492 3.719776 3.282440 17 C 6.196923 3.606302 3.604982 2.741888 3.625098 18 C 2.533554 6.251067 9.921152 4.310607 5.663552 19 C 6.520473 2.334138 2.339984 4.850330 4.315286 20 C 7.351259 4.101291 2.349969 4.127215 4.584235 21 C 5.785980 3.398232 5.780933 4.212590 1.338929 22 C 1.710414 5.995823 10.105432 5.029562 5.790901 23 C 7.461951 3.583662 1.340135 4.976933 4.847349 24 C 3.971548 7.625156 11.066240 5.109816 6.664093 25 C 6.972337 4.996174 6.158303 4.057205 2.083937 26 C 4.692825 8.701696 12.365071 6.454031 7.743880 27 C 4.962940 8.058684 10.998885 4.864423 6.831403 28 C 6.063829 9.974487 13.459349 7.381832 8.795552 29 C 6.277195 9.416850 12.210304 6.034836 8.000856 30 C 6.748620 10.300126 13.393065 7.205203 8.914218 31 C 8.171460 11.688391 14.645472 8.433890 10.168881 32 H 2.788691 2.392697 6.060126 3.295889 4.033140 33 H 3.237598 3.871867 7.397299 2.524449 2.072525 34 H 3.184461 2.297187 6.429740 3.339471 2.055320 35 H 4.386363 4.975545 6.911479 2.509604 5.180918 36 H 4.820879 3.962351 5.426330 3.091382 5.112007 37 H 3.909488 4.669163 7.042551 3.830685 5.900342 38 H 5.131688 4.527002 6.303628 0.971611 2.522101 39 H 6.390383 4.478906 4.486603 2.329227 3.892934 40 H 6.938438 2.573651 2.603177 5.817621 4.982956 41 H 8.298652 5.180656 2.588989 4.749552 5.408951 42 H 5.648020 2.989269 5.847947 4.863724 2.123838 43 H 2.442648 6.799225 11.062430 6.058831 6.586190 44 H 7.925660 5.989535 6.567522 4.655828 3.121517 45 H 4.421969 8.665126 12.603657 6.929693 7.923607 46 H 4.891781 7.449590 10.080210 3.974413 6.227800 47 H 6.760983 10.823741 14.448501 8.406176 9.670248 48 H 7.097709 9.898784 12.326281 6.215503 8.357163 6 7 8 9 10 6 N 0.000000 7 N 5.202996 0.000000 8 N 7.027372 2.251544 0.000000 9 N 7.589320 10.923196 13.010375 0.000000 10 C 3.205650 2.955454 4.401858 10.342491 0.000000 11 C 2.479642 4.452608 5.824758 10.009559 1.553514 12 C 3.577007 2.420270 3.594024 10.429471 1.543455 13 C 4.635798 3.281383 4.147153 11.758898 1.526415 14 C 2.980567 5.376990 6.881284 10.011443 2.539311 15 C 1.295157 4.924447 6.455863 8.845124 2.526066 16 C 5.504943 4.074024 4.244988 12.875636 2.557988 17 C 5.433923 3.599441 4.518274 12.112239 2.540509 18 C 1.375761 6.063831 7.815598 6.845053 4.389402 19 C 6.826526 4.960361 4.705187 14.158583 3.846192 20 C 6.768725 4.566546 4.954253 13.456250 3.829658 21 C 6.082145 2.197309 1.320991 12.480278 3.520678 22 C 2.309284 6.452233 7.902153 7.752542 4.739209 23 C 7.344984 5.141132 5.021505 14.396177 4.310326 24 C 2.448337 6.836733 8.749010 5.378772 5.505039 25 C 6.508562 1.320317 1.352083 12.073248 4.057657 26 C 3.734357 7.966384 9.785466 4.820125 6.773338 27 C 2.820197 6.744382 8.839432 4.820644 5.592338 28 C 4.865042 8.864926 10.772556 3.501868 7.877314 29 C 4.201631 7.780561 9.917796 3.501868 6.883846 30 C 5.055761 8.785256 10.837125 2.586275 7.929354 31 C 6.448265 9.938299 12.015739 1.159537 9.249019 32 H 3.318588 4.917141 5.905611 10.904795 2.132878 33 H 3.016326 2.715061 4.196175 9.461510 2.150478 34 H 3.976344 3.295344 3.911194 11.031310 2.194094 35 H 2.727277 5.317012 7.084306 9.206310 2.809465 36 H 4.013094 5.451834 6.765818 10.958671 2.750613 37 H 3.219405 6.383858 7.831103 10.051183 3.485399 38 H 3.789176 2.023025 4.123974 9.713605 1.926982 39 H 5.191361 3.548503 4.891843 11.393427 2.707934 40 H 7.568422 5.763527 5.186950 15.009670 4.704454 41 H 7.498481 5.174032 5.593565 13.844783 4.699369 42 H 6.385548 3.221622 2.148508 13.037748 3.915547 43 H 3.348621 7.281478 8.626257 7.722907 5.746990 44 H 7.238761 2.096552 2.144189 12.320858 4.891287 45 H 4.094736 8.305828 9.959176 5.620100 7.045600 46 H 2.438408 6.058744 8.211745 5.637257 4.835492 47 H 5.828327 9.780683 11.619625 3.483525 8.844197 48 H 4.828216 7.978480 10.180841 3.483620 7.226853 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516030 2.524443 0.000000 14 C 1.526019 3.890680 3.054488 0.000000 15 C 1.500127 2.875935 3.848034 2.482101 0.000000 16 C 3.166497 3.065071 1.390017 3.839909 4.483765 17 C 3.538056 3.649305 1.392199 3.572841 4.871194 18 C 3.659906 4.399538 5.860714 4.259022 2.213798 19 C 4.437052 4.368986 2.443172 4.851084 5.816029 20 C 4.712111 4.804169 2.431712 4.632999 6.126002 21 C 4.793157 2.523303 3.431995 5.994433 5.376394 22 C 3.901999 4.473143 6.136953 4.769590 2.429328 23 C 5.049810 5.066534 2.783928 5.156509 6.496898 24 C 4.919563 5.542512 6.993263 5.289495 3.573937 25 C 5.581900 3.463916 3.998490 6.491547 6.156841 26 C 6.147932 6.641537 8.275746 6.580996 4.716044 27 C 5.192989 5.851629 7.016065 5.293040 4.108644 28 C 7.334413 7.786301 9.377381 7.639397 5.959995 29 C 6.551298 7.122101 8.281878 6.557201 5.490353 30 C 7.511780 8.000696 9.384490 7.633021 6.287703 31 C 8.883465 9.330053 10.682203 8.930883 7.696155 32 H 1.090444 2.802551 2.631673 2.152811 2.108976 33 H 2.846859 1.088511 3.443913 4.168683 2.625030 34 H 2.715696 1.085498 2.893283 4.193790 3.014331 35 H 2.153030 4.160548 3.517789 1.086985 2.719778 36 H 2.163813 4.222209 2.679177 1.088690 3.432266 37 H 2.157666 4.687471 3.994588 1.088454 2.727244 38 H 3.217735 2.427647 2.677466 3.755684 3.736351 39 H 3.717578 3.897313 2.125057 3.559864 4.885355 40 H 5.154132 5.039847 3.415765 5.642139 6.465778 41 H 5.587206 5.717212 3.413990 5.323392 6.974515 42 H 4.944412 2.859159 3.757811 6.230406 5.516149 43 H 4.933503 5.329279 7.130310 5.814513 3.485269 44 H 6.436163 4.443558 4.780209 7.212100 7.011036 45 H 6.334644 6.774743 8.534201 6.909312 4.843470 46 H 4.538768 5.294452 6.183645 4.506934 3.701287 47 H 8.271930 8.666073 10.353205 8.622266 6.853581 48 H 7.011176 7.585639 8.538237 6.864817 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618415 6.743391 0.000000 19 C 1.380334 2.780297 7.972730 0.000000 20 C 2.749364 1.388152 8.081098 2.420921 0.000000 21 C 3.410190 4.182561 6.835392 4.137859 4.804427 22 C 6.631300 7.218494 1.368562 7.985199 8.492137 23 C 2.357799 2.379833 8.595045 1.383288 1.382094 24 C 7.887257 7.714759 1.466506 9.230658 9.083083 25 C 4.525484 4.136482 7.346388 5.119520 4.767192 26 C 9.089893 9.062533 2.502921 10.450798 10.429984 27 C 8.090161 7.498770 2.474291 9.377706 8.863187 28 C 10.281853 10.051553 3.768555 11.632729 11.428961 29 C 9.405915 8.661296 3.750443 10.674894 10.012708 30 C 10.428261 9.876604 4.258808 11.739283 11.244475 31 C 11.771040 11.091099 5.685526 13.066015 12.446808 32 H 2.762393 3.830052 4.305485 3.980383 4.796181 33 H 4.117750 4.453520 3.629583 5.440120 5.704096 34 H 2.948159 4.200935 4.649665 4.234559 5.202918 35 H 4.558825 3.782808 4.044275 5.574253 4.941249 36 H 3.382806 2.935983 5.318168 4.157761 3.786399 37 H 4.561012 4.568259 4.300994 5.514456 5.516840 38 H 3.949658 2.843545 4.894624 4.995294 4.152088 39 H 3.343195 1.079627 6.517263 3.859880 2.142566 40 H 2.146529 3.859128 8.637464 1.078883 3.402859 41 H 3.828839 2.159428 8.837346 3.391428 1.079591 42 H 3.352325 4.695385 7.064564 4.016641 5.210428 43 H 7.543619 8.250133 2.210231 8.889182 9.512182 44 H 5.393101 4.649600 8.084446 5.858510 5.161950 45 H 9.206676 9.449161 2.733178 10.574481 10.794671 46 H 7.335868 6.550438 2.659924 8.574891 7.899330 47 H 11.206670 11.074422 4.641036 12.568249 12.452123 48 H 9.748042 8.748489 4.615036 10.958644 10.061721 21 22 23 24 25 21 C 0.000000 22 C 6.793694 0.000000 23 C 4.761517 8.800718 0.000000 24 C 7.894473 2.531961 9.737662 0.000000 25 C 2.087006 7.656739 5.202837 8.120701 0.000000 26 C 8.911798 3.018318 11.033245 1.399057 9.211080 27 C 8.137014 3.764814 9.690876 1.398694 8.027071 28 C 9.994377 4.398015 12.129389 2.417510 10.091076 29 C 9.307735 4.943786 10.916917 2.418221 9.018711 30 C 10.178088 5.202450 12.081159 2.792498 10.007107 31 C 11.433042 6.605730 13.345967 4.219235 11.119974 32 H 4.767446 4.221548 4.828847 5.677500 5.908414 33 H 3.238572 3.780560 6.088447 4.659859 3.879943 34 H 2.642440 4.405278 5.187711 5.935563 4.126641 35 H 6.315751 4.845784 5.702771 4.825113 6.493841 36 H 5.972676 5.788598 4.297502 6.343661 6.424696 37 H 6.863906 4.692879 5.909928 5.329670 7.510058 38 H 3.744496 5.590054 5.041204 5.597911 3.221768 39 H 4.668565 7.182813 3.363090 7.318371 4.214524 40 H 4.589338 8.502369 2.156370 9.958984 5.817359 41 H 5.635722 9.353863 2.136957 9.740486 5.275363 42 H 1.077117 6.821541 4.895519 8.236588 3.143422 43 H 7.509643 1.076279 9.768043 2.938032 8.440528 44 H 3.127857 8.504073 5.728028 8.730790 1.077052 45 H 9.002166 2.719908 11.277099 2.156546 9.519808 46 H 7.558925 4.026791 8.790219 2.139380 7.346796 47 H 10.826453 5.056091 13.115482 3.397031 10.980936 48 H 9.680083 5.882105 11.067696 3.398027 9.178297 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382022 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799046 6.117862 8.060054 7.492227 8.367234 33 H 5.702440 5.011293 6.811495 6.242541 7.048832 34 H 6.925487 6.452476 8.162656 7.764451 8.537439 35 H 6.176643 4.575057 7.102043 5.756521 6.926063 36 H 7.653060 6.268428 8.693757 7.497702 8.629628 37 H 6.516293 5.460081 7.589783 6.700507 7.673678 38 H 6.892695 5.300907 7.758084 6.379059 7.537753 39 H 8.694736 6.924738 9.575932 7.995214 9.268728 40 H 11.122367 10.211531 12.352708 11.536025 12.546715 41 H 11.112854 9.387607 12.037053 10.457391 11.742792 42 H 9.188882 8.633377 10.350427 9.859243 10.659941 43 H 2.908912 4.307661 4.241896 5.305518 5.281801 44 H 9.823997 8.497580 10.602605 9.381419 10.402809 45 H 1.080645 3.393946 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861670 2.141023 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763962 0.000000 33 H 8.366944 3.319216 0.000000 34 H 9.907310 2.561736 1.772711 0.000000 35 H 8.161516 3.051414 4.244648 4.686009 0.000000 36 H 9.898746 2.502801 4.719375 4.513343 1.770776 37 H 8.971052 2.478404 4.894427 4.821807 1.768307 38 H 8.710366 4.021775 2.544110 3.481984 3.453648 39 H 10.415078 4.277504 4.487891 4.651848 3.448398 40 H 13.899895 4.516050 6.118430 4.701685 6.457459 41 H 12.880629 5.765101 6.551789 6.204425 5.487494 42 H 11.960927 4.685865 3.630725 2.540687 6.707726 43 H 6.614788 5.155000 4.595960 5.165226 5.903914 44 H 11.428333 6.842704 4.767075 5.174614 7.102709 45 H 4.570367 6.834740 5.860378 6.894753 6.662657 46 H 4.584830 5.545406 4.571707 5.994160 3.685964 47 H 2.667563 8.937709 7.673603 8.976327 8.129329 48 H 2.667334 8.014719 6.760955 8.326150 5.952587 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934687 4.792289 0.000000 39 H 3.059910 4.607866 2.382203 0.000000 40 H 4.979666 6.182973 5.966928 4.938683 0.000000 41 H 4.435885 6.201003 4.706992 2.493517 4.286020 42 H 6.207202 6.988980 4.556905 5.337655 4.232756 43 H 6.830369 5.665973 6.565117 8.234294 9.340529 44 H 7.101961 8.264598 3.738745 4.570573 6.585052 45 H 7.988411 6.768003 7.382702 9.192967 11.158980 46 H 5.410783 4.805334 4.443917 5.922247 9.458603 47 H 9.688880 8.520341 8.766484 10.624767 13.251602 48 H 7.717802 7.077360 6.503307 7.978801 11.875501 41 42 43 44 45 41 H 0.000000 42 H 6.127922 0.000000 43 H 10.392739 7.468045 0.000000 44 H 5.469960 4.156116 9.291524 0.000000 45 H 11.550865 9.159886 2.245339 10.209890 0.000000 46 H 8.376724 8.114626 4.776057 7.789913 4.281942 47 H 13.082103 11.137652 4.689760 11.500083 2.448499 48 H 10.400407 10.316772 6.323665 9.432788 4.943776 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473897 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900263 0.0620537 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5099628757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4701457079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2313 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1612 988. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 5 cycles NFock= 5 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 0.000000596 -0.000003283 -0.000002067 2 9 0.000000349 -0.000003363 -0.000000892 3 9 0.000000188 -0.000000029 -0.000000487 4 8 -0.000000201 0.000001301 0.000000621 5 7 -0.000000371 -0.000001772 0.000002833 6 7 0.000000354 0.000000225 -0.000001392 7 7 -0.000000891 -0.000000303 0.000003943 8 7 -0.000001035 -0.000002164 0.000005036 9 7 -0.000000338 0.000004937 0.000000339 10 6 0.000000120 -0.000000254 -0.000000012 11 6 0.000000393 -0.000000534 -0.000001714 12 6 -0.000000157 -0.000001683 0.000001402 13 6 -0.000000016 -0.000000221 -0.000000266 14 6 0.000000648 0.000000907 -0.000003218 15 6 0.000000467 -0.000001018 -0.000001677 16 6 0.000000121 -0.000001839 -0.000000372 17 6 -0.000000098 0.000001407 0.000000180 18 6 0.000000193 -0.000000741 -0.000001362 19 6 0.000000463 -0.000001727 -0.000000574 20 6 -0.000000139 0.000001461 0.000000038 21 6 -0.000000623 -0.000002961 0.000003657 22 6 0.000000564 -0.000002438 -0.000001622 23 6 -0.000000003 -0.000000082 -0.000000617 24 6 0.000000268 0.000000520 -0.000000908 25 6 -0.000001172 -0.000000531 0.000005381 26 6 0.000000326 -0.000000140 -0.000001026 27 6 0.000000011 0.000002406 -0.000000834 28 6 0.000000063 0.000000947 -0.000000588 29 6 -0.000000175 0.000003475 -0.000000153 30 6 -0.000000063 0.000002857 -0.000000411 31 6 -0.000000548 0.000003832 0.000000240 32 1 0.000000705 -0.000001823 -0.000002422 33 1 -0.000000254 -0.000001645 0.000001730 34 1 0.000000005 -0.000003241 0.000000706 35 1 0.000000443 0.000002204 -0.000002618 36 1 0.000000652 0.000001343 -0.000003172 37 1 0.000000919 0.000000744 -0.000004438 38 1 -0.000000596 0.000001400 0.000001946 39 1 -0.000000258 0.000002616 0.000000486 40 1 0.000000391 -0.000002981 -0.000001021 41 1 -0.000000244 0.000002743 0.000000214 42 1 -0.000000423 -0.000004207 0.000003094 43 1 0.000000612 -0.000003382 -0.000001687 44 1 -0.000001379 0.000000394 0.000006223 45 1 0.000000415 -0.000001565 -0.000001361 46 1 -0.000000041 0.000002881 -0.000000515 47 1 0.000000117 0.000000423 -0.000000713 48 1 -0.000000357 0.000004901 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000052 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= 5.00D-12 DEPred=-2.01D-11 R=-2.49D-01 Trust test=-2.49D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00104 0.00240 0.00337 0.00356 0.00616 Eigenvalues --- 0.00832 0.01006 0.01341 0.01468 0.01609 Eigenvalues --- 0.01774 0.01870 0.01964 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02206 0.02231 0.02236 Eigenvalues --- 0.02242 0.02246 0.02258 0.02281 0.02287 Eigenvalues --- 0.02304 0.02316 0.02321 0.02335 0.02521 Eigenvalues --- 0.02563 0.02647 0.03298 0.03634 0.04069 Eigenvalues --- 0.04961 0.05243 0.05486 0.05569 0.05671 Eigenvalues --- 0.05722 0.05758 0.06016 0.06532 0.06646 Eigenvalues --- 0.07763 0.08297 0.08645 0.09393 0.12511 Eigenvalues --- 0.14895 0.15392 0.15541 0.15940 0.15987 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16027 0.16055 0.16097 0.16569 0.17495 Eigenvalues --- 0.18162 0.20086 0.20480 0.21961 0.22153 Eigenvalues --- 0.22860 0.22926 0.23108 0.24025 0.24081 Eigenvalues --- 0.24296 0.24694 0.24756 0.24982 0.25064 Eigenvalues --- 0.25250 0.25906 0.26872 0.27097 0.27789 Eigenvalues --- 0.28677 0.29448 0.29968 0.30670 0.32140 Eigenvalues --- 0.33337 0.34100 0.34428 0.34886 0.34994 Eigenvalues --- 0.35052 0.35184 0.35357 0.35475 0.35812 Eigenvalues --- 0.35937 0.35944 0.35979 0.36030 0.36070 Eigenvalues --- 0.36148 0.36354 0.36489 0.36560 0.36981 Eigenvalues --- 0.37694 0.41559 0.42492 0.43040 0.43483 Eigenvalues --- 0.43872 0.45081 0.45663 0.46346 0.46943 Eigenvalues --- 0.47250 0.47453 0.47998 0.48216 0.48425 Eigenvalues --- 0.48710 0.49873 0.50163 0.51288 0.52720 Eigenvalues --- 0.53569 0.53866 0.56111 0.57430 0.61701 Eigenvalues --- 0.65452 0.66791 1.28396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.63646770D-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: 0.49231 0.50769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003183 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 -0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 -0.00000 2.05410 R27 2.05733 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 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0.00000 1.92603 A55 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 -0.00000 -0.00000 -0.00000 -0.00000 2.21582 A57 1.92423 -0.00000 0.00000 -0.00000 0.00000 1.92423 A58 2.10754 0.00000 -0.00000 0.00000 -0.00000 2.10754 A59 2.25141 0.00000 0.00000 -0.00000 0.00000 2.25141 A60 2.06729 -0.00000 -0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 -0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 0.00000 -0.00000 0.00000 -0.00000 2.12417 A64 2.08427 -0.00000 0.00000 -0.00000 0.00000 2.08427 A65 2.07474 0.00000 -0.00000 0.00000 -0.00000 2.07474 A66 2.00379 0.00000 0.00000 0.00000 0.00000 2.00379 A67 2.12314 -0.00000 -0.00000 -0.00000 -0.00000 2.12314 A68 2.15624 -0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10854 -0.00000 0.00000 -0.00000 0.00000 2.10854 A70 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 0.00000 -0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 -0.00000 0.00000 -0.00000 0.00000 2.10892 A73 2.07350 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-2.94946 D43 1.25156 -0.00000 -0.00000 -0.00000 -0.00000 1.25155 D44 -0.85254 -0.00000 -0.00000 -0.00000 -0.00000 -0.85254 D45 -0.83359 0.00000 -0.00000 0.00000 -0.00000 -0.83359 D46 -2.91575 -0.00000 -0.00000 -0.00000 -0.00000 -2.91575 D47 1.26333 0.00000 -0.00000 -0.00000 -0.00000 1.26333 D48 -3.03967 -0.00000 -0.00000 0.00000 -0.00000 -3.03967 D49 0.10175 -0.00000 -0.00000 0.00000 -0.00000 0.10175 D50 1.18417 -0.00000 -0.00000 0.00000 -0.00000 1.18417 D51 -1.95760 -0.00000 -0.00000 0.00000 -0.00000 -1.95760 D52 -0.93727 0.00000 -0.00000 0.00000 -0.00000 -0.93727 D53 2.20415 0.00000 -0.00000 0.00000 -0.00000 2.20415 D54 1.12656 -0.00000 -0.00000 0.00000 0.00000 1.12656 D55 -0.97278 -0.00000 -0.00000 0.00000 0.00000 -0.97278 D56 -3.06697 -0.00000 0.00000 0.00000 0.00000 -3.06697 D57 -1.04194 0.00000 0.00000 0.00000 0.00000 -1.04194 D58 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D59 1.04771 0.00000 0.00000 0.00000 0.00000 1.04772 D60 -3.11314 -0.00000 0.00000 0.00000 0.00000 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-0.00292 D79 0.00254 -0.00000 -0.00000 0.00000 -0.00000 0.00254 D80 -3.13620 -0.00000 -0.00000 0.00000 -0.00000 -3.13620 D81 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D83 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D84 -0.00569 0.00000 -0.00000 0.00000 0.00000 -0.00569 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13919 0.00000 -0.00000 0.00000 -0.00000 -3.13920 D87 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D88 0.00027 0.00000 -0.00000 0.00000 -0.00000 0.00027 D89 -3.06747 -0.00000 -0.00004 -0.00000 -0.00004 -3.06751 D90 0.07384 -0.00000 -0.00004 -0.00000 -0.00004 0.07380 D91 0.07633 -0.00000 -0.00004 -0.00000 -0.00004 0.07629 D92 -3.06554 -0.00000 -0.00004 -0.00000 -0.00004 -3.06558 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 D95 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D96 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D102 0.00773 -0.00000 -0.00000 -0.00000 -0.00000 0.00772 D103 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D104 -3.13359 -0.00000 -0.00000 0.00000 -0.00000 -3.13359 D105 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14033 D106 0.00040 0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 -0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D112 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 -0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 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=-1.777474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565477 2.600279 2 9 0 -3.557370 -0.953287 1.730701 3 9 0 -6.923474 -0.956975 -1.511514 4 8 0 -0.782676 0.321543 -1.211046 5 7 0 -2.189099 1.986014 0.814449 6 7 0 1.564801 -1.041875 0.234389 7 7 0 -1.981112 2.728933 -0.293619 8 7 0 -3.804558 3.455150 0.809607 9 7 0 8.665343 0.763683 -1.745523 10 6 0 -1.503735 -0.182158 -0.113748 11 6 0 -0.863232 -1.543678 0.272807 12 6 0 -1.379950 0.813900 1.058771 13 6 0 -2.968527 -0.394378 -0.486965 14 6 0 -0.774305 -2.471407 -0.935558 15 6 0 0.493057 -1.361761 0.887435 16 6 0 -3.929557 -0.772182 0.443538 17 6 0 -3.407222 -0.214717 -1.795967 18 6 0 2.657873 -0.933088 1.062685 19 6 0 -5.260601 -0.967899 0.134772 20 6 0 -4.734066 -0.400677 -2.159106 21 6 0 -3.284844 2.422217 1.448327 22 6 0 2.398484 -1.180489 2.383470 23 6 0 -5.637345 -0.774456 -1.182091 24 6 0 3.955099 -0.572922 0.481198 25 6 0 -2.974934 3.596993 -0.248567 26 6 0 5.120982 -0.531438 1.253440 27 6 0 4.035282 -0.262137 -0.880172 28 6 0 6.332762 -0.187338 0.687112 29 6 0 5.242391 0.082595 -1.458124 30 6 0 6.399848 0.122204 -0.675543 31 6 0 7.649634 0.476268 -1.265674 32 1 0 -1.516943 -1.985105 1.025716 33 1 0 -0.337426 1.115219 1.143669 34 1 0 -1.704082 0.377420 1.998308 35 1 0 -0.100703 -2.048369 -1.676392 36 1 0 -1.755744 -2.607439 -1.386687 37 1 0 -0.394035 -3.445204 -0.632497 38 1 0 -1.025540 1.257958 -1.301458 39 1 0 -2.679311 0.072148 -2.539908 40 1 0 -5.971865 -1.256574 0.892900 41 1 0 -5.067176 -0.260429 -3.176399 42 1 0 -3.652485 1.968833 2.353569 43 1 0 3.073158 -1.159034 3.221761 44 1 0 -3.096764 4.356189 -1.002769 45 1 0 5.086790 -0.774451 2.305850 46 1 0 3.134887 -0.294390 -1.474976 47 1 0 7.228212 -0.158971 1.290645 48 1 0 5.295554 0.321851 -2.510316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432945 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519322 4.240046 6.279673 0.000000 5 N 4.941438 3.369150 6.040331 2.975083 0.000000 6 N 2.557700 5.336988 8.666383 3.075523 4.857607 7 N 5.852728 4.487895 6.284595 2.841381 1.350186 8 N 7.008702 4.510413 5.880653 4.799406 2.183596 9 N 9.328720 12.822902 15.685236 9.473448 11.219022 10 C 3.787001 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119680 6.344649 2.384819 3.809203 12 C 3.543708 2.883677 6.361841 2.398171 1.445084 13 C 4.970027 2.361600 4.124055 2.411386 2.822668 14 C 3.954055 4.142352 6.359050 2.806516 4.993272 15 C 1.743381 4.157393 7.805367 2.977353 4.290325 16 C 5.209879 1.352076 3.580492 3.719777 3.282440 17 C 6.196919 3.606302 3.604981 2.741888 3.625095 18 C 2.533554 6.251073 9.921154 4.310607 5.663560 19 C 6.520473 2.334137 2.339984 4.850330 4.315285 20 C 7.351257 4.101291 2.349969 4.127215 4.584232 21 C 5.785966 3.398239 5.780936 4.212593 1.338929 22 C 1.710414 5.995826 10.105433 5.029556 5.790897 23 C 7.461951 3.583662 1.340134 4.976933 4.847347 24 C 3.971548 7.625165 11.066245 5.109822 6.664111 25 C 6.972323 4.996177 6.158298 4.057207 2.083937 26 C 4.692824 8.701697 12.365071 6.454026 7.743872 27 C 4.962942 8.058704 10.998897 4.864451 6.831459 28 C 6.063828 9.974491 13.459350 7.381831 8.795555 29 C 6.277197 9.416871 12.210317 6.034864 8.000915 30 C 6.748620 10.300140 13.393072 7.205217 8.914251 31 C 8.171460 11.688406 14.645480 8.433906 10.168918 32 H 2.788692 2.392697 6.060130 3.295888 4.033139 33 H 3.237580 3.871868 7.397298 2.524451 2.072526 34 H 3.184451 2.297187 6.429736 3.339470 2.055320 35 H 4.386366 4.975544 6.911478 2.509605 5.180920 36 H 4.820884 3.962346 5.426330 3.091383 5.112006 37 H 3.909498 4.669159 7.042552 3.830685 5.900342 38 H 5.131678 4.527002 6.303624 0.971611 2.522102 39 H 6.390378 4.478906 4.486603 2.329226 3.892930 40 H 6.938439 2.573651 2.603177 5.817622 4.982956 41 H 8.298651 5.180656 2.588989 4.749552 5.408947 42 H 5.648006 2.989280 5.847956 4.863728 2.123838 43 H 2.442647 6.799228 11.062431 6.058824 6.586185 44 H 7.925646 5.989536 6.567514 4.655829 3.121516 45 H 4.421968 8.665119 12.603652 6.929676 7.923573 46 H 4.891784 7.449618 10.080228 3.974460 6.227884 47 H 6.760981 10.823741 14.448499 8.406169 9.670236 48 H 7.097711 9.898811 12.326299 6.215543 8.357244 6 7 8 9 10 6 N 0.000000 7 N 5.203008 0.000000 8 N 7.027384 2.251544 0.000000 9 N 7.589320 10.923243 13.010423 0.000000 10 C 3.205655 2.955452 4.401861 10.342507 0.000000 11 C 2.479642 4.452606 5.824761 10.009560 1.553514 12 C 3.577019 2.420271 3.594024 10.429501 1.543455 13 C 4.635802 3.281378 4.147157 11.758911 1.526415 14 C 2.980562 5.376989 6.881287 10.011433 2.539311 15 C 1.295157 4.924448 6.455865 8.845124 2.526066 16 C 5.504947 4.074020 4.244993 12.875650 2.557989 17 C 5.433926 3.599432 4.518275 12.112251 2.540509 18 C 1.375761 6.063840 7.815606 6.845053 4.389405 19 C 6.826530 4.960356 4.705191 14.158594 3.846192 20 C 6.768728 4.566537 4.954255 13.456260 3.829658 21 C 6.082157 2.197309 1.320991 12.480319 3.520681 22 C 2.309284 6.452229 7.902147 7.752542 4.739206 23 C 7.344987 5.141124 5.021507 14.396188 4.310326 24 C 2.448338 6.836754 8.749028 5.378772 5.505046 25 C 6.508574 1.320317 1.352083 12.073299 4.057657 26 C 3.734359 7.966376 9.785455 4.820125 6.773335 27 C 2.820197 6.744446 8.839494 4.820644 5.592362 28 C 4.865044 8.864930 10.772557 3.501868 7.877315 29 C 4.201631 7.780629 9.917864 3.501867 6.883870 30 C 5.055763 8.785294 10.837163 2.586275 7.929368 31 C 6.448266 9.938343 12.015783 1.159537 9.249033 32 H 3.318588 4.917139 5.905613 10.904794 2.132878 33 H 3.016341 2.715065 4.196174 9.461546 2.150479 34 H 3.976356 3.295344 3.911193 11.031339 2.194093 35 H 2.727272 5.317012 7.084310 9.206301 2.809466 36 H 4.013090 5.451830 6.765820 10.958662 2.750613 37 H 3.219397 6.383857 7.831106 10.051163 3.485399 38 H 3.789185 2.023024 4.123977 9.713635 1.926982 39 H 5.191363 3.548493 4.891843 11.393438 2.707933 40 H 7.568426 5.763523 5.186954 15.009682 4.704455 41 H 7.498483 5.174021 5.593565 13.844792 4.699369 42 H 6.385559 3.221622 2.148508 13.037785 3.915552 43 H 3.348621 7.281473 8.626249 7.722906 5.746987 44 H 7.238773 2.096552 2.144189 12.320914 4.891287 45 H 4.094738 8.305793 9.959134 5.620099 7.045587 46 H 2.438407 6.058840 8.211837 5.637256 4.835530 47 H 5.828329 9.780671 11.619607 3.483525 8.844193 48 H 4.828216 7.978575 10.180937 3.483619 7.226887 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054487 0.000000 15 C 1.500127 2.875937 3.848034 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839907 4.483767 17 C 3.538057 3.649303 1.392199 3.572843 4.871195 18 C 3.659906 4.399545 5.860717 4.259020 2.213798 19 C 4.437053 4.368985 2.443172 4.851082 5.816031 20 C 4.712113 4.804168 2.431713 4.633001 6.126003 21 C 4.793159 2.523303 3.431999 5.994436 5.376396 22 C 3.901999 4.473140 6.136951 4.769592 2.429328 23 C 5.049811 5.066533 2.783928 5.156509 6.496900 24 C 4.919564 5.542528 6.993269 5.289490 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147933 6.641532 8.275744 6.581002 4.716045 27 C 5.192989 5.851674 7.016084 5.293020 4.108644 28 C 7.334415 7.786305 9.377382 7.639400 5.959996 29 C 6.551299 7.122147 8.281898 6.557182 5.490354 30 C 7.511781 8.000721 9.384501 7.633013 6.287704 31 C 8.883467 9.330082 10.682216 8.930873 7.696156 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168685 2.625031 34 H 2.715695 1.085498 2.893280 4.193789 3.014334 35 H 2.153030 4.160550 3.517788 1.086985 2.719778 36 H 2.163812 4.222209 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677463 3.755684 3.736351 39 H 3.717580 3.897310 2.125057 3.559867 4.885355 40 H 5.154132 5.039847 3.415765 5.642137 6.465780 41 H 5.587208 5.717210 3.413990 5.323395 6.974516 42 H 4.944416 2.859159 3.757819 6.230410 5.516152 43 H 4.933502 5.329275 7.130309 5.814516 3.485268 44 H 6.436162 4.443558 4.780207 7.212100 7.011037 45 H 6.334646 6.774718 8.534191 6.909329 4.843472 46 H 4.538768 5.294520 6.183674 4.506900 3.701288 47 H 8.271932 8.666066 10.353202 8.622274 6.853582 48 H 7.011177 7.585700 8.538264 6.864789 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743392 0.000000 19 C 1.380334 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182564 6.835399 4.137865 4.804430 22 C 6.631301 7.218493 1.368562 7.985200 8.492136 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887264 7.714763 1.466507 9.230664 9.083087 25 C 4.525484 4.136478 7.346396 5.119518 4.767187 26 C 9.089893 9.062530 2.502921 10.450798 10.429982 27 C 8.090179 7.498786 2.474292 9.377721 8.863201 28 C 10.281856 10.051553 3.768555 11.632731 11.428961 29 C 9.405934 8.661313 3.750443 10.674910 10.012723 30 C 10.428272 9.876613 4.258808 11.739293 11.244483 31 C 11.771053 11.091110 5.685526 13.066026 12.446817 32 H 2.762394 3.830056 4.305484 3.980386 4.796185 33 H 4.117750 4.453520 3.629592 5.440120 5.704096 34 H 2.948157 4.200932 4.649675 4.234557 5.202915 35 H 4.558824 3.782809 4.044273 5.574251 4.941250 36 H 3.382803 2.935985 5.318166 4.157758 3.786401 37 H 4.561010 4.568261 4.300990 5.514455 5.516842 38 H 3.949657 2.843540 4.894628 4.995291 4.152083 39 H 3.343195 1.079627 6.517263 3.859879 2.142566 40 H 2.146529 3.859128 8.637468 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352335 4.695391 7.064570 4.016652 5.210435 43 H 7.543619 8.250131 2.210231 8.889183 9.512181 44 H 5.393100 4.649594 8.084454 5.858506 5.161942 45 H 9.206668 9.449151 2.733178 10.574475 10.794664 46 H 7.335894 6.550464 2.659925 8.574912 7.899351 47 H 11.206668 11.074418 4.641036 12.568248 12.452120 48 H 9.748067 8.748514 4.615037 10.958665 10.061742 21 22 23 24 25 21 C 0.000000 22 C 6.793688 0.000000 23 C 4.761521 8.800719 0.000000 24 C 7.894490 2.531961 9.737666 0.000000 25 C 2.087006 7.656734 5.202833 8.120721 0.000000 26 C 8.911788 3.018316 11.033244 1.399057 9.211070 27 C 8.137070 3.764815 9.690890 1.398694 8.027137 28 C 9.994377 4.398014 12.129390 2.417510 10.091078 29 C 9.307794 4.943788 10.916932 2.418221 9.018783 30 C 10.178120 5.202450 12.081168 2.792498 10.007147 31 C 11.433080 6.605730 13.345977 4.219235 11.120021 32 H 4.767448 4.221548 4.828851 5.677500 5.908414 33 H 3.238570 3.780554 6.088446 4.659878 3.879945 34 H 2.642439 4.405279 5.187708 5.935580 4.126641 35 H 6.315755 4.845785 5.702771 4.825109 6.493843 36 H 5.972678 5.788599 4.297501 6.343657 6.424696 37 H 6.863908 4.692884 5.909928 5.329662 7.510059 38 H 3.744498 5.590050 5.041201 5.597924 3.221770 39 H 4.668566 7.182810 3.363090 7.318374 4.214519 40 H 4.589344 8.502372 2.156370 9.958991 5.817358 41 H 5.635724 9.353862 2.136957 9.740489 5.275356 42 H 1.077117 6.821536 4.895529 8.236604 3.143421 43 H 7.509635 1.076279 9.768044 2.938032 8.440521 44 H 3.127857 8.504067 5.728021 8.730811 1.077052 45 H 9.002127 2.719905 11.277093 2.156547 9.519767 46 H 7.559008 4.026794 8.790239 2.139380 7.346894 47 H 10.826437 5.056089 13.115480 3.397032 10.980921 48 H 9.680166 5.882107 11.067717 3.398028 9.178400 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799047 6.117861 8.060055 7.492225 8.367234 33 H 5.702433 5.011349 6.811499 6.242596 7.048863 34 H 6.925486 6.452517 8.162662 7.764492 8.537464 35 H 6.176648 4.575036 7.102046 5.756501 6.926056 36 H 7.653065 6.268411 8.693760 7.497685 8.629621 37 H 6.516303 5.460046 7.589787 6.700472 7.673663 38 H 6.892689 5.300951 7.758086 6.379105 7.537777 39 H 8.694732 6.924754 9.575931 7.995232 9.268737 40 H 11.122368 10.211546 12.352711 11.536041 12.546726 41 H 11.112852 9.387619 12.037053 10.457405 11.742799 42 H 9.188872 8.633428 10.350427 9.859297 10.659970 43 H 2.908909 4.307663 4.241894 5.305520 5.281800 44 H 9.823987 8.497649 10.602608 9.381496 10.402852 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399797 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366978 3.319214 0.000000 34 H 9.907338 2.561733 1.772711 0.000000 35 H 8.161507 3.051414 4.244652 4.686010 0.000000 36 H 9.898738 2.502801 4.719376 4.513340 1.770776 37 H 8.971035 2.478403 4.894429 4.821806 1.768307 38 H 8.710394 4.021775 2.544115 3.481985 3.453649 39 H 10.415089 4.277507 4.487891 4.651845 3.448401 40 H 13.899907 4.516053 6.118430 4.701684 6.457457 41 H 12.880638 5.765105 6.551788 6.204421 5.487495 42 H 11.960960 4.685868 3.630721 2.540686 6.707731 43 H 6.614788 5.155000 4.595952 5.165226 5.903915 44 H 11.428384 6.842703 4.767077 5.174613 7.102711 45 H 4.570367 6.834743 5.860345 6.894733 6.662673 46 H 4.584829 5.545403 4.571790 5.994218 3.685926 47 H 2.667563 8.937711 7.673593 8.976323 8.129337 48 H 2.667334 8.014716 6.761028 8.326204 5.952559 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934686 4.792289 0.000000 39 H 3.059915 4.607870 2.382197 0.000000 40 H 4.979662 6.182971 5.966926 4.938683 0.000000 41 H 4.435888 6.201006 4.706987 2.493517 4.286020 42 H 6.207206 6.988984 4.556908 5.337659 4.232768 43 H 6.830371 5.665978 6.565111 8.234290 9.340533 44 H 7.101960 8.264598 3.738745 4.570566 6.585049 45 H 7.988426 6.768032 7.382678 9.192956 11.158976 46 H 5.410754 4.805277 4.443990 5.922274 9.458624 47 H 9.688888 8.520355 8.766476 10.624761 13.251602 48 H 7.717777 7.077311 6.503373 7.978828 11.875522 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.392737 7.468038 0.000000 44 H 5.469950 4.156116 9.291516 0.000000 45 H 11.550858 9.159849 2.245331 10.209847 0.000000 46 H 8.376743 8.114701 4.776061 7.790015 4.281943 47 H 13.082100 11.137636 4.689756 11.500066 2.448498 48 H 10.400427 10.316847 6.323667 9.432898 4.943776 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900269 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5092454059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4694282452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3310 2788. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 3320 2916. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000548 -0.000003299 -0.000001963 2 9 0.000000394 -0.000003368 -0.000000896 3 9 0.000000092 -0.000000041 -0.000000554 4 8 -0.000000231 0.000001380 0.000000634 5 7 -0.000000522 -0.000001777 0.000003017 6 7 0.000000291 0.000000105 -0.000001206 7 7 -0.000000856 -0.000000165 0.000003926 8 7 -0.000000934 -0.000002226 0.000005035 9 7 -0.000000429 0.000004901 0.000000396 10 6 -0.000000013 -0.000000327 0.000000012 11 6 0.000000464 -0.000000620 -0.000001784 12 6 -0.000000149 -0.000001854 0.000001324 13 6 -0.000000002 -0.000000248 -0.000000069 14 6 0.000000623 0.000001020 -0.000003089 15 6 0.000000562 -0.000000995 -0.000001883 16 6 0.000000255 -0.000001756 -0.000000563 17 6 -0.000000062 0.000001388 0.000000192 18 6 0.000000351 -0.000000585 -0.000001600 19 6 0.000000334 -0.000001735 -0.000000682 20 6 -0.000000126 0.000001481 -0.000000036 21 6 -0.000000665 -0.000002902 0.000003665 22 6 0.000000596 -0.000002466 -0.000001704 23 6 0.000000090 -0.000000114 -0.000000329 24 6 0.000000152 0.000000520 -0.000001005 25 6 -0.000001174 -0.000000531 0.000005234 26 6 0.000000087 -0.000000192 -0.000001081 27 6 -0.000000038 0.000002350 -0.000000437 28 6 0.000000104 0.000000914 -0.000000538 29 6 -0.000000357 0.000003492 -0.000000264 30 6 -0.000000192 0.000002784 -0.000000278 31 6 -0.000000084 0.000004003 0.000000007 32 1 0.000000658 -0.000001818 -0.000002406 33 1 -0.000000265 -0.000001629 0.000001653 34 1 0.000000030 -0.000003176 0.000000788 35 1 0.000000431 0.000002201 -0.000002599 36 1 0.000000623 0.000001324 -0.000003202 37 1 0.000000935 0.000000726 -0.000004445 38 1 -0.000000517 0.000001434 0.000001905 39 1 -0.000000267 0.000002600 0.000000447 40 1 0.000000423 -0.000002967 -0.000001031 41 1 -0.000000239 0.000002739 0.000000211 42 1 -0.000000402 -0.000004237 0.000003086 43 1 0.000000631 -0.000003401 -0.000001628 44 1 -0.000001400 0.000000399 0.000006242 45 1 0.000000426 -0.000001591 -0.000001345 46 1 -0.000000029 0.000002912 -0.000000526 47 1 0.000000175 0.000000407 -0.000000713 48 1 -0.000000323 0.000004940 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000034 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= 4.09D-11 DEPred=-1.78D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00091 0.00254 0.00343 0.00378 0.00629 Eigenvalues --- 0.00829 0.01006 0.01345 0.01476 0.01609 Eigenvalues --- 0.01782 0.01870 0.01964 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02207 0.02232 0.02235 Eigenvalues --- 0.02242 0.02246 0.02257 0.02283 0.02287 Eigenvalues --- 0.02303 0.02317 0.02321 0.02335 0.02521 Eigenvalues --- 0.02564 0.02648 0.03295 0.03646 0.04057 Eigenvalues --- 0.04961 0.05239 0.05488 0.05565 0.05670 Eigenvalues --- 0.05720 0.05759 0.06025 0.06537 0.06645 Eigenvalues --- 0.07775 0.08292 0.08648 0.09364 0.12556 Eigenvalues --- 0.14874 0.15412 0.15561 0.15949 0.15990 Eigenvalues --- 0.15998 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16027 0.16055 0.16095 0.16630 0.17499 Eigenvalues --- 0.18114 0.20067 0.20460 0.21966 0.22143 Eigenvalues --- 0.22839 0.22868 0.23123 0.24031 0.24068 Eigenvalues --- 0.24322 0.24691 0.24752 0.24977 0.25072 Eigenvalues --- 0.25254 0.25908 0.26887 0.27130 0.27726 Eigenvalues --- 0.28614 0.29468 0.29968 0.30581 0.31998 Eigenvalues --- 0.33388 0.34165 0.34374 0.34882 0.34993 Eigenvalues --- 0.35052 0.35161 0.35358 0.35484 0.35822 Eigenvalues --- 0.35936 0.35947 0.35974 0.36027 0.36086 Eigenvalues --- 0.36151 0.36350 0.36508 0.36573 0.36992 Eigenvalues --- 0.37638 0.41512 0.42445 0.43043 0.43437 Eigenvalues --- 0.43795 0.45051 0.45661 0.46400 0.47026 Eigenvalues --- 0.47318 0.47458 0.48083 0.48212 0.48445 Eigenvalues --- 0.48698 0.50077 0.50147 0.51232 0.52687 Eigenvalues --- 0.53596 0.53874 0.56087 0.57433 0.61586 Eigenvalues --- 0.65457 0.66754 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.34724493D-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: 0.59048 0.40952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001131 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23222 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 -0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 0.00000 2.65754 R6 1.83608 0.00000 -0.00000 0.00000 -0.00000 1.83608 R7 2.55148 0.00000 0.00000 -0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 -0.00000 0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 -0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 -0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 -0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 -0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 -0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 -0.00000 0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 -0.00000 0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 -0.00000 0.00000 2.61178 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 -0.00000 -0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 -0.00000 0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 -0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 0.00000 0.00000 -0.00000 0.00000 1.86465 A3 2.09301 0.00000 -0.00000 0.00000 -0.00000 2.09301 A4 1.91275 -0.00000 -0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 0.00000 -0.00000 0.00000 1.79036 A8 1.79163 0.00000 0.00000 -0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 -0.00000 0.00000 1.87199 A10 1.89704 -0.00000 -0.00000 0.00000 -0.00000 1.89704 A11 1.92949 0.00000 -0.00000 0.00000 -0.00000 1.92949 A12 1.92143 0.00000 -0.00000 0.00000 0.00000 1.92143 A13 1.91202 -0.00000 -0.00000 0.00000 0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 -0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 0.00000 -0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 -0.00000 -0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 -0.00000 0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 0.00000 -0.00000 0.00000 0.00000 1.89094 A25 1.95420 0.00000 0.00000 -0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 -0.00000 0.00000 1.90688 A27 2.13836 -0.00000 -0.00000 0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 0.00000 -0.00000 0.00000 0.00000 2.03379 A30 1.91685 0.00000 -0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 -0.00000 0.00000 1.93002 A32 1.92174 0.00000 0.00000 -0.00000 0.00000 1.92174 A33 1.90166 -0.00000 -0.00000 0.00000 0.00000 1.90166 A34 1.89806 -0.00000 -0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 -0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 0.00000 -0.00000 0.00000 -0.00000 1.98683 A37 2.11719 -0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 0.00000 -0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 -0.00000 -0.00000 0.00000 -0.00000 2.07530 A40 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 0.00000 0.00000 -0.00000 0.00000 2.15975 A42 2.12924 -0.00000 -0.00000 0.00000 -0.00000 2.12924 A43 2.05978 0.00000 0.00000 -0.00000 0.00000 2.05978 A44 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 -0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 0.00000 -0.00000 0.00000 -0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 0.00000 2.20772 A48 2.04401 0.00000 -0.00000 0.00000 -0.00000 2.04401 A49 2.11352 0.00000 -0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 0.00000 -0.00000 0.00000 0.00000 2.12237 A53 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A54 1.92603 -0.00000 -0.00000 0.00000 0.00000 1.92603 A55 2.14132 0.00000 -0.00000 0.00000 -0.00000 2.14132 A56 2.21582 0.00000 0.00000 -0.00000 0.00000 2.21582 A57 1.92423 -0.00000 -0.00000 -0.00000 -0.00000 1.92423 A58 2.10754 -0.00000 0.00000 -0.00000 0.00000 2.10754 A59 2.25141 0.00000 -0.00000 0.00000 -0.00000 2.25141 A60 2.06729 0.00000 0.00000 -0.00000 0.00000 2.06729 A61 2.08321 -0.00000 -0.00000 0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08427 0.00000 -0.00000 -0.00000 -0.00000 2.08427 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 0.00000 -0.00000 0.00000 0.00000 2.00379 A67 2.12314 -0.00000 0.00000 -0.00000 0.00000 2.12314 A68 2.15624 0.00000 -0.00000 0.00000 -0.00000 2.15624 A69 2.10854 0.00000 -0.00000 0.00000 -0.00000 2.10854 A70 2.09962 0.00000 -0.00000 0.00000 -0.00000 2.09962 A71 2.07501 -0.00000 0.00000 -0.00000 0.00000 2.07501 A72 2.10892 0.00000 -0.00000 0.00000 -0.00000 2.10892 A73 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-3.14092 D115 3.13994 -0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D118 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.269328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746125 -1.565473 2.600283 2 9 0 -3.557372 -0.953285 1.730702 3 9 0 -6.923472 -0.956978 -1.511517 4 8 0 -0.782675 0.321542 -1.211044 5 7 0 -2.189100 1.986016 0.814446 6 7 0 1.564801 -1.041875 0.234392 7 7 0 -1.981110 2.728934 -0.293622 8 7 0 -3.804561 3.455149 0.809596 9 7 0 8.665340 0.763685 -1.745527 10 6 0 -1.503735 -0.182158 -0.113745 11 6 0 -0.863231 -1.543677 0.272812 12 6 0 -1.379951 0.813902 1.058772 13 6 0 -2.968526 -0.394379 -0.486964 14 6 0 -0.774305 -2.471408 -0.935551 15 6 0 0.493058 -1.361759 0.887440 16 6 0 -3.929557 -0.772182 0.443538 17 6 0 -3.407220 -0.214719 -1.795967 18 6 0 2.657874 -0.933087 1.062688 19 6 0 -5.260601 -0.967899 0.134771 20 6 0 -4.734063 -0.400680 -2.159107 21 6 0 -3.284848 2.422218 1.448319 22 6 0 2.398486 -1.180486 2.383473 23 6 0 -5.637344 -0.774458 -1.182093 24 6 0 3.955099 -0.572922 0.481199 25 6 0 -2.974933 3.596993 -0.248575 26 6 0 5.120986 -0.531459 1.253435 27 6 0 4.035276 -0.262117 -0.880167 28 6 0 6.332766 -0.187358 0.687105 29 6 0 5.242385 0.082616 -1.458120 30 6 0 6.399846 0.122205 -0.675545 31 6 0 7.649631 0.476269 -1.265678 32 1 0 -1.516942 -1.985102 1.025722 33 1 0 -0.337428 1.115221 1.143671 34 1 0 -1.704085 0.377423 1.998308 35 1 0 -0.100703 -2.048372 -1.676386 36 1 0 -1.755744 -2.607442 -1.386679 37 1 0 -0.394035 -3.445205 -0.632488 38 1 0 -1.025538 1.257956 -1.301457 39 1 0 -2.679308 0.072144 -2.539907 40 1 0 -5.971865 -1.256574 0.892899 41 1 0 -5.067172 -0.260433 -3.176401 42 1 0 -3.652492 1.968834 2.353561 43 1 0 3.073160 -1.159029 3.221764 44 1 0 -3.096761 4.356187 -1.002777 45 1 0 5.086799 -0.774490 2.305841 46 1 0 3.134878 -0.294355 -1.474966 47 1 0 7.228219 -0.159007 1.290634 48 1 0 5.295543 0.321889 -2.510308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432948 0.000000 3 F 8.723525 4.673610 0.000000 4 O 4.519322 4.240046 6.279673 0.000000 5 N 4.941440 3.369151 6.040331 2.975082 0.000000 6 N 2.557700 5.336988 8.666383 3.075521 4.857608 7 N 5.852729 4.487897 6.284597 2.841382 1.350186 8 N 7.008705 4.510413 5.880650 4.799404 2.183596 9 N 9.328720 12.822902 15.685232 9.473444 11.219020 10 C 3.787002 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119679 6.344649 2.384819 3.809203 12 C 3.543710 2.883678 6.361841 2.398171 1.445084 13 C 4.970029 2.361600 4.124055 2.411385 2.822667 14 C 3.954054 4.142350 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977353 4.290325 16 C 5.209881 1.352076 3.580492 3.719777 3.282440 17 C 6.196920 3.606302 3.604982 2.741887 3.625094 18 C 2.533555 6.251074 9.921154 4.310606 5.663562 19 C 6.520475 2.334137 2.339984 4.850330 4.315286 20 C 7.351259 4.101291 2.349969 4.127215 4.584231 21 C 5.785969 3.398239 5.780933 4.212591 1.338929 22 C 1.710415 5.995829 10.105434 5.029555 5.790900 23 C 7.461953 3.583662 1.340134 4.976933 4.847347 24 C 3.971548 7.625166 11.066243 5.109820 6.664113 25 C 6.972325 4.996178 6.158298 4.057206 2.083937 26 C 4.692824 8.701702 12.365072 6.454028 7.743885 27 C 4.962941 8.058700 10.998891 4.864441 6.831447 28 C 6.063828 9.974496 13.459350 7.381833 8.795565 29 C 6.277196 9.416868 12.210311 6.034855 8.000904 30 C 6.748620 10.300140 13.393069 7.205213 8.914250 31 C 8.171460 11.688406 14.645476 8.433902 10.168917 32 H 2.788692 2.392696 6.060131 3.295888 4.033139 33 H 3.237581 3.871868 7.397298 2.524451 2.072525 34 H 3.184454 2.297187 6.429736 3.339470 2.055320 35 H 4.386366 4.975542 6.911476 2.509605 5.180920 36 H 4.820883 3.962343 5.426328 3.091384 5.112006 37 H 3.909497 4.669158 7.042551 3.830686 5.900342 38 H 5.131678 4.527003 6.303625 0.971611 2.522101 39 H 6.390379 4.478906 4.486604 2.329226 3.892929 40 H 6.938442 2.573651 2.603177 5.817622 4.982956 41 H 8.298652 5.180656 2.588989 4.749551 5.408946 42 H 5.648011 2.989278 5.847950 4.863727 2.123838 43 H 2.442648 6.799231 11.062433 6.058823 6.586187 44 H 7.925647 5.989538 6.567516 4.655828 3.121516 45 H 4.421968 8.665128 12.603656 6.929682 7.923595 46 H 4.891783 7.449611 10.080219 3.974444 6.227860 47 H 6.760982 10.823747 14.448501 8.406173 9.670252 48 H 7.097710 9.898805 12.326290 6.215531 8.357224 6 7 8 9 10 6 N 0.000000 7 N 5.203007 0.000000 8 N 7.027385 2.251544 0.000000 9 N 7.589320 10.923238 13.010421 0.000000 10 C 3.205655 2.955453 4.401859 10.342505 0.000000 11 C 2.479642 4.452607 5.824760 10.009559 1.553514 12 C 3.577021 2.420271 3.594024 10.429501 1.543455 13 C 4.635802 3.281380 4.147155 11.758908 1.526415 14 C 2.980562 5.376989 6.881285 10.011432 2.539311 15 C 1.295157 4.924448 6.455865 8.845124 2.526066 16 C 5.504947 4.074022 4.244991 12.875648 2.557989 17 C 5.433924 3.599434 4.518271 12.112246 2.540509 18 C 1.375761 6.063840 7.815609 6.845053 4.389405 19 C 6.826529 4.960358 4.705189 14.158592 3.846192 20 C 6.768727 4.566538 4.954251 13.456255 3.829658 21 C 6.082159 2.197309 1.320991 12.480319 3.520680 22 C 2.309284 6.452229 7.902151 7.752542 4.739207 23 C 7.344987 5.141126 5.021504 14.396183 4.310326 24 C 2.448338 6.836753 8.749030 5.378772 5.505045 25 C 6.508574 1.320317 1.352083 12.073295 4.057657 26 C 3.734358 7.966387 9.785470 4.820125 6.773339 27 C 2.820197 6.744430 8.839481 4.820644 5.592355 28 C 4.865043 8.864938 10.772570 3.501868 7.877318 29 C 4.201631 7.780613 9.917850 3.501867 6.883864 30 C 5.055762 8.785291 10.837162 2.586275 7.929366 31 C 6.448266 9.938339 12.015782 1.159537 9.249031 32 H 3.318588 4.917140 5.905612 10.904794 2.132879 33 H 3.016343 2.715064 4.196175 9.461546 2.150479 34 H 3.976358 3.295344 3.911193 11.031340 2.194093 35 H 2.727272 5.317012 7.084308 9.206300 2.809466 36 H 4.013090 5.451832 6.765818 10.958661 2.750613 37 H 3.219397 6.383857 7.831104 10.051163 3.485399 38 H 3.789183 2.023024 4.123975 9.713630 1.926982 39 H 5.191362 3.548494 4.891839 11.393432 2.707933 40 H 7.568426 5.763526 5.186953 15.009681 4.704455 41 H 7.498481 5.174023 5.593560 13.844786 4.699369 42 H 6.385561 3.221622 2.148508 13.037787 3.915550 43 H 3.348621 7.281473 8.626253 7.722906 5.746987 44 H 7.238772 2.096552 2.144189 12.320908 4.891287 45 H 4.094737 8.305813 9.959161 5.620100 7.045594 46 H 2.438408 6.058811 8.211810 5.637256 4.835518 47 H 5.828328 9.780686 11.619628 3.483526 8.844198 48 H 4.828216 7.978550 10.180913 3.483619 7.226877 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054487 0.000000 15 C 1.500127 2.875938 3.848035 2.482100 0.000000 16 C 3.166497 3.065071 1.390017 3.839905 4.483767 17 C 3.538058 3.649303 1.392199 3.572843 4.871194 18 C 3.659905 4.399548 5.860717 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851080 5.816031 20 C 4.712113 4.804167 2.431713 4.633000 6.126003 21 C 4.793159 2.523303 3.431996 5.994434 5.376396 22 C 3.901999 4.473142 6.136953 4.769591 2.429328 23 C 5.049811 5.066533 2.783928 5.156508 6.496900 24 C 4.919563 5.542530 6.993269 5.289489 3.573937 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147932 6.641542 8.275747 6.580997 4.716044 27 C 5.192989 5.851666 7.016078 5.293024 4.108644 28 C 7.334414 7.786313 9.377384 7.639395 5.959996 29 C 6.551298 7.122139 8.281892 6.557185 5.490354 30 C 7.511780 8.000722 9.384499 7.633012 6.287704 31 C 8.883466 9.330082 10.682214 8.930873 7.696155 32 H 1.090444 2.802550 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168685 2.625032 34 H 2.715695 1.085498 2.893280 4.193789 3.014336 35 H 2.153030 4.160550 3.517787 1.086985 2.719778 36 H 2.163813 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736350 39 H 3.717580 3.897310 2.125057 3.559868 4.885355 40 H 5.154132 5.039847 3.415765 5.642135 6.465781 41 H 5.587209 5.717209 3.413990 5.323395 6.974516 42 H 4.944414 2.859159 3.757815 6.230407 5.516153 43 H 4.933503 5.329277 7.130310 5.814515 3.485269 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334645 6.774735 8.534196 6.909319 4.843471 46 H 4.538768 5.294502 6.183663 4.506911 3.701287 47 H 8.271931 8.666078 10.353206 8.622267 6.853581 48 H 7.011177 7.585687 8.538255 6.864796 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618420 6.743391 0.000000 19 C 1.380333 2.780297 7.972734 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410194 4.182560 6.835403 4.137862 4.804426 22 C 6.631303 7.218493 1.368562 7.985202 8.492137 23 C 2.357799 2.379832 8.595047 1.383288 1.382094 24 C 7.887264 7.714761 1.466506 9.230664 9.083085 25 C 4.525484 4.136477 7.346397 5.119519 4.767186 26 C 9.089896 9.062531 2.502921 10.450801 10.429983 27 C 8.090175 7.498779 2.474292 9.377716 8.863194 28 C 10.281859 10.051553 3.768555 11.632733 11.428961 29 C 9.405929 8.661306 3.750443 10.674905 10.012716 30 C 10.428271 9.876609 4.258808 11.739291 11.244479 31 C 11.771051 11.091106 5.685526 13.066023 12.446813 32 H 2.762395 3.830057 4.305484 3.980386 4.796186 33 H 4.117750 4.453520 3.629595 5.440120 5.704096 34 H 2.948157 4.200932 4.649679 4.234556 5.202915 35 H 4.558822 3.782807 4.044272 5.574249 4.941248 36 H 3.382800 2.935986 5.318166 4.157756 3.786400 37 H 4.561009 4.568261 4.300989 5.514453 5.516842 38 H 3.949657 2.843540 4.894627 4.995292 4.152083 39 H 3.343195 1.079627 6.517261 3.859880 2.142567 40 H 2.146529 3.859128 8.637469 1.078883 3.402859 41 H 3.828840 2.159428 8.837345 3.391428 1.079591 42 H 3.352331 4.695386 7.064575 4.016646 5.210430 43 H 7.543622 8.250131 2.210231 8.889186 9.512182 44 H 5.393101 4.649594 8.084454 5.858508 5.161942 45 H 9.206674 9.449155 2.733178 10.574481 10.794667 46 H 7.335885 6.550452 2.659924 8.574904 7.899341 47 H 11.206673 11.074420 4.641036 12.568252 12.452121 48 H 9.748060 8.748504 4.615036 10.958658 10.061732 21 22 23 24 25 21 C 0.000000 22 C 6.793693 0.000000 23 C 4.761517 8.800720 0.000000 24 C 7.894493 2.531961 9.737665 0.000000 25 C 2.087006 7.656736 5.202833 8.120721 0.000000 26 C 8.911803 3.018316 11.033246 1.399057 9.211083 27 C 8.137059 3.764815 9.690884 1.398694 8.027121 28 C 9.994390 4.398014 12.129391 2.417510 10.091089 29 C 9.307784 4.943787 10.916926 2.418221 9.018767 30 C 10.178122 5.202449 12.081164 2.792498 10.007144 31 C 11.433081 6.605730 13.345973 4.219235 11.120017 32 H 4.767447 4.221548 4.828852 5.677500 5.908414 33 H 3.238570 3.780556 6.088446 4.659880 3.879945 34 H 2.642439 4.405283 5.187707 5.935583 4.126641 35 H 6.315753 4.845785 5.702768 4.825108 6.493842 36 H 5.972676 5.788599 4.297499 6.343656 6.424695 37 H 6.863907 4.692882 5.909928 5.329660 7.510058 38 H 3.744497 5.590049 5.041201 5.597922 3.221769 39 H 4.668563 7.182809 3.363090 7.318371 4.214517 40 H 4.589342 8.502375 2.156370 9.958991 5.817359 41 H 5.635720 9.353862 2.136957 9.740486 5.275355 42 H 1.077117 6.821543 4.895523 8.236608 3.143421 43 H 7.509641 1.076279 9.768046 2.938032 8.440523 44 H 3.127857 8.504068 5.728022 8.730810 1.077052 45 H 9.002153 2.719906 11.277097 2.156547 9.519791 46 H 7.558985 4.026792 8.790230 2.139380 7.346864 47 H 10.826457 5.056090 13.115482 3.397031 10.980939 48 H 9.680146 5.882106 11.067708 3.398028 9.178372 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799046 6.117861 8.060054 7.492225 8.367233 33 H 5.702446 5.011339 6.811509 6.242588 7.048864 34 H 6.925497 6.452511 8.162672 7.764487 8.537466 35 H 6.176643 4.575041 7.102042 5.756505 6.926055 36 H 7.653060 6.268414 8.693755 7.497688 8.629620 37 H 6.516293 5.460054 7.589779 6.700479 7.673662 38 H 6.892695 5.300939 7.758090 6.379093 7.537773 39 H 8.694732 6.924746 9.575930 7.995223 9.268732 40 H 11.122371 10.211542 12.352714 11.536036 12.546724 41 H 11.112851 9.387612 12.037052 10.457396 11.742793 42 H 9.188888 8.633419 10.350441 9.859289 10.659973 43 H 2.908910 4.307662 4.241895 5.305519 5.281800 44 H 9.823999 8.497631 10.602617 9.381477 10.402848 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152009 48 H 3.863215 2.141658 3.399797 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366979 3.319213 0.000000 34 H 9.907340 2.561733 1.772711 0.000000 35 H 8.161506 3.051414 4.244653 4.686010 0.000000 36 H 9.898737 2.502801 4.719376 4.513339 1.770776 37 H 8.971034 2.478403 4.894429 4.821806 1.768307 38 H 8.710389 4.021775 2.544115 3.481984 3.453650 39 H 10.415083 4.277508 4.487891 4.651845 3.448400 40 H 13.899905 4.516053 6.118430 4.701683 6.457454 41 H 12.880632 5.765107 6.551788 6.204421 5.487493 42 H 11.960963 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155001 4.595954 5.165230 5.903915 44 H 11.428378 6.842704 4.767077 5.174614 7.102710 45 H 4.570367 6.834741 5.860366 6.894751 6.662664 46 H 4.584829 5.545404 4.571769 5.994204 3.685937 47 H 2.667563 8.937709 7.673609 8.976337 8.129330 48 H 2.667334 8.014717 6.761013 8.326194 5.952566 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934687 4.792290 0.000000 39 H 3.059917 4.607871 2.382197 0.000000 40 H 4.979659 6.182969 5.966926 4.938683 0.000000 41 H 4.435889 6.201006 4.706987 2.493517 4.286020 42 H 6.207202 6.988981 4.556906 5.337655 4.232763 43 H 6.830370 5.665977 6.565110 8.234290 9.340536 44 H 7.101960 8.264597 3.738745 4.570564 6.585051 45 H 7.988418 6.768016 7.382690 9.192959 11.158982 46 H 5.410762 4.805294 4.443966 5.922261 9.458617 47 H 9.688882 8.520343 8.766483 10.624762 13.251607 48 H 7.717783 7.077323 6.503354 7.978816 11.875515 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.392737 7.468045 0.000000 44 H 5.469949 4.156116 9.291517 0.000000 45 H 11.550860 9.159875 2.245334 10.209871 0.000000 46 H 8.376733 8.114681 4.776059 7.789983 4.281943 47 H 13.082100 11.137657 4.689757 11.500084 2.448498 48 H 10.400416 10.316831 6.323666 9.432867 4.943776 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900268 0.0620535 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5093412008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4695240367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3395 3106. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3318 2780. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000753 -0.000003229 -0.000002058 2 9 0.000000415 -0.000003383 -0.000000768 3 9 0.000000168 -0.000000036 -0.000000514 4 8 -0.000000233 0.000001372 0.000000639 5 7 -0.000000585 -0.000001709 0.000002983 6 7 0.000000276 0.000000152 -0.000001527 7 7 -0.000000818 -0.000000209 0.000003939 8 7 -0.000000975 -0.000002241 0.000005180 9 7 -0.000000420 0.000004889 0.000000392 10 6 0.000000066 -0.000000288 -0.000000001 11 6 0.000000431 -0.000000602 -0.000001895 12 6 -0.000000182 -0.000001816 0.000001356 13 6 0.000000083 -0.000000218 -0.000000172 14 6 0.000000625 0.000000992 -0.000003117 15 6 0.000000411 -0.000001068 -0.000001671 16 6 0.000000210 -0.000001782 -0.000000531 17 6 -0.000000192 0.000001387 0.000000080 18 6 0.000000297 -0.000000655 -0.000001170 19 6 0.000000227 -0.000001755 -0.000000709 20 6 -0.000000078 0.000001473 0.000000064 21 6 -0.000000638 -0.000002925 0.000003660 22 6 0.000000500 -0.000002519 -0.000001600 23 6 0.000000078 -0.000000081 -0.000000489 24 6 0.000000233 0.000000533 -0.000000954 25 6 -0.000001118 -0.000000579 0.000005164 26 6 0.000000346 -0.000000141 -0.000000995 27 6 -0.000000016 0.000002384 -0.000000693 28 6 0.000000065 0.000000982 -0.000000750 29 6 -0.000000064 0.000003496 -0.000000194 30 6 -0.000000099 0.000002801 -0.000000277 31 6 -0.000000376 0.000003931 0.000000139 32 1 0.000000640 -0.000001825 -0.000002372 33 1 -0.000000256 -0.000001634 0.000001651 34 1 0.000000035 -0.000003200 0.000000792 35 1 0.000000434 0.000002213 -0.000002598 36 1 0.000000623 0.000001330 -0.000003195 37 1 0.000000938 0.000000726 -0.000004436 38 1 -0.000000512 0.000001428 0.000001914 39 1 -0.000000283 0.000002589 0.000000486 40 1 0.000000420 -0.000002975 -0.000001013 41 1 -0.000000227 0.000002737 0.000000253 42 1 -0.000000397 -0.000004224 0.000003061 43 1 0.000000572 -0.000003396 -0.000001732 44 1 -0.000001411 0.000000436 0.000006211 45 1 0.000000390 -0.000001564 -0.000001363 46 1 -0.000000108 0.000002878 -0.000000551 47 1 0.000000107 0.000000425 -0.000000725 48 1 -0.000000357 0.000004899 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000031 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= -3.23D-11 DEPred=-5.27D-12 R= 6.13D+00 Trust test= 6.13D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00102 0.00240 0.00338 0.00356 0.00614 Eigenvalues --- 0.00827 0.01005 0.01345 0.01468 0.01608 Eigenvalues --- 0.01771 0.01870 0.01965 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02205 0.02231 0.02236 Eigenvalues --- 0.02242 0.02246 0.02258 0.02282 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02335 0.02522 Eigenvalues --- 0.02564 0.02651 0.03297 0.03636 0.04071 Eigenvalues --- 0.04960 0.05240 0.05485 0.05577 0.05671 Eigenvalues --- 0.05721 0.05758 0.06019 0.06533 0.06647 Eigenvalues --- 0.07770 0.08294 0.08648 0.09396 0.12509 Eigenvalues --- 0.14886 0.15410 0.15536 0.15933 0.15989 Eigenvalues --- 0.15999 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16027 0.16055 0.16097 0.16564 0.17497 Eigenvalues --- 0.18161 0.20117 0.20458 0.21981 0.22163 Eigenvalues --- 0.22861 0.22951 0.23139 0.24005 0.24065 Eigenvalues --- 0.24296 0.24709 0.24754 0.24984 0.25062 Eigenvalues --- 0.25250 0.25909 0.26867 0.27115 0.27813 Eigenvalues --- 0.28670 0.29458 0.29998 0.30710 0.32130 Eigenvalues --- 0.33318 0.34131 0.34412 0.34899 0.34994 Eigenvalues --- 0.35050 0.35198 0.35367 0.35487 0.35812 Eigenvalues --- 0.35936 0.35943 0.35984 0.36038 0.36067 Eigenvalues --- 0.36148 0.36369 0.36498 0.36561 0.37002 Eigenvalues --- 0.37641 0.41532 0.42522 0.43046 0.43485 Eigenvalues --- 0.43905 0.45109 0.45651 0.46356 0.46950 Eigenvalues --- 0.47265 0.47452 0.48003 0.48225 0.48426 Eigenvalues --- 0.48717 0.49888 0.50130 0.51311 0.52776 Eigenvalues --- 0.53559 0.53862 0.56103 0.57435 0.61710 Eigenvalues --- 0.65456 0.66893 1.28370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.52146059D-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: 0.44868 0.55132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000632 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 3.29451 -0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23222 -0.00000 -0.00000 0.00000 -0.00000 3.23222 R3 2.55505 0.00000 0.00000 -0.00000 0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 -0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 -0.00000 0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 0.00000 -0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 -0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 0.00000 -0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 0.00000 0.00000 -0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 -0.00000 0.00000 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3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.692090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565473 2.600281 2 9 0 -3.557371 -0.953287 1.730701 3 9 0 -6.923473 -0.956977 -1.511517 4 8 0 -0.782675 0.321544 -1.211044 5 7 0 -2.189101 1.986015 0.814449 6 7 0 1.564801 -1.041875 0.234390 7 7 0 -1.981112 2.728935 -0.293619 8 7 0 -3.804562 3.455148 0.809602 9 7 0 8.665342 0.763681 -1.745526 10 6 0 -1.503735 -0.182157 -0.113746 11 6 0 -0.863231 -1.543677 0.272810 12 6 0 -1.379952 0.813901 1.058773 13 6 0 -2.968526 -0.394378 -0.486964 14 6 0 -0.774304 -2.471406 -0.935554 15 6 0 0.493058 -1.361759 0.887437 16 6 0 -3.929557 -0.772182 0.443538 17 6 0 -3.407221 -0.214717 -1.795967 18 6 0 2.657874 -0.933086 1.062686 19 6 0 -5.260601 -0.967900 0.134771 20 6 0 -4.734064 -0.400678 -2.159107 21 6 0 -3.284848 2.422216 1.448323 22 6 0 2.398485 -1.180486 2.383472 23 6 0 -5.637344 -0.774458 -1.182093 24 6 0 3.955100 -0.572922 0.481198 25 6 0 -2.974935 3.596993 -0.248570 26 6 0 5.120984 -0.531447 1.253437 27 6 0 4.035280 -0.262129 -0.880170 28 6 0 6.332765 -0.187348 0.687108 29 6 0 5.242389 0.082603 -1.458123 30 6 0 6.399848 0.122203 -0.675544 31 6 0 7.649633 0.476266 -1.265677 32 1 0 -1.516942 -1.985103 1.025720 33 1 0 -0.337428 1.115221 1.143672 34 1 0 -1.704085 0.377421 1.998309 35 1 0 -0.100703 -2.048369 -1.676389 36 1 0 -1.755743 -2.607440 -1.386683 37 1 0 -0.394034 -3.445204 -0.632493 38 1 0 -1.025539 1.257958 -1.301456 39 1 0 -2.679309 0.072148 -2.539907 40 1 0 -5.971865 -1.256576 0.892898 41 1 0 -5.067173 -0.260430 -3.176401 42 1 0 -3.652492 1.968832 2.353565 43 1 0 3.073159 -1.159030 3.221762 44 1 0 -3.096764 4.356188 -1.002772 45 1 0 5.086795 -0.774468 2.305846 46 1 0 3.134883 -0.294375 -1.474972 47 1 0 7.228216 -0.158989 1.290639 48 1 0 5.295550 0.321866 -2.510313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432947 0.000000 3 F 8.723524 4.673610 0.000000 4 O 4.519321 4.240046 6.279673 0.000000 5 N 4.941438 3.369151 6.040331 2.975083 0.000000 6 N 2.557700 5.336988 8.666383 3.075522 4.857609 7 N 5.852727 4.487897 6.284596 2.841382 1.350186 8 N 7.008703 4.510413 5.880650 4.799405 2.183596 9 N 9.328720 12.822904 15.685235 9.473447 11.219024 10 C 3.787001 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119679 6.344649 2.384819 3.809203 12 C 3.543709 2.883678 6.361841 2.398171 1.445084 13 C 4.970028 2.361600 4.124055 2.411386 2.822667 14 C 3.954055 4.142350 6.359049 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977353 4.290325 16 C 5.209880 1.352076 3.580492 3.719777 3.282440 17 C 6.196920 3.606302 3.604982 2.741888 3.625094 18 C 2.533555 6.251074 9.921154 4.310607 5.663562 19 C 6.520474 2.334137 2.339984 4.850330 4.315286 20 C 7.351258 4.101291 2.349969 4.127215 4.584231 21 C 5.785967 3.398239 5.780933 4.212592 1.338929 22 C 1.710415 5.995828 10.105434 5.029555 5.790898 23 C 7.461952 3.583662 1.340134 4.976933 4.847347 24 C 3.971548 7.625166 11.066244 5.109821 6.664114 25 C 6.972323 4.996178 6.158298 4.057206 2.083937 26 C 4.692824 8.701700 12.365072 6.454027 7.743880 27 C 4.962942 8.058703 10.998894 4.864447 6.831456 28 C 6.063828 9.974494 13.459351 7.381832 8.795562 29 C 6.277197 9.416870 12.210314 6.034861 8.000912 30 C 6.748620 10.300141 13.393071 7.205216 8.914253 31 C 8.171461 11.688407 14.645479 8.433905 10.168921 32 H 2.788692 2.392696 6.060131 3.295888 4.033139 33 H 3.237579 3.871868 7.397298 2.524451 2.072525 34 H 3.184452 2.297187 6.429736 3.339470 2.055320 35 H 4.386367 4.975542 6.911476 2.509605 5.180920 36 H 4.820884 3.962343 5.426328 3.091384 5.112006 37 H 3.909498 4.669158 7.042551 3.830685 5.900342 38 H 5.131677 4.527003 6.303625 0.971611 2.522101 39 H 6.390378 4.478906 4.486604 2.329226 3.892929 40 H 6.938441 2.573651 2.603177 5.817622 4.982956 41 H 8.298652 5.180656 2.588989 4.749552 5.408946 42 H 5.648009 2.989278 5.847951 4.863727 2.123838 43 H 2.442648 6.799230 11.062433 6.058823 6.586186 44 H 7.925645 5.989537 6.567515 4.655828 3.121516 45 H 4.421968 8.665124 12.603654 6.929678 7.923584 46 H 4.891784 7.449616 10.080224 3.974454 6.227875 47 H 6.760981 10.823745 14.448500 8.406171 9.670246 48 H 7.097710 9.898809 12.326295 6.215539 8.357238 6 7 8 9 10 6 N 0.000000 7 N 5.203009 0.000000 8 N 7.027385 2.251544 0.000000 9 N 7.589320 10.923244 13.010426 0.000000 10 C 3.205656 2.955452 4.401860 10.342507 0.000000 11 C 2.479642 4.452607 5.824760 10.009560 1.553514 12 C 3.577021 2.420271 3.594024 10.429504 1.543455 13 C 4.635802 3.281380 4.147155 11.758911 1.526415 14 C 2.980561 5.376989 6.881285 10.011432 2.539311 15 C 1.295157 4.924448 6.455865 8.845124 2.526066 16 C 5.504947 4.074022 4.244991 12.875650 2.557989 17 C 5.433925 3.599433 4.518272 12.112249 2.540509 18 C 1.375761 6.063840 7.815609 6.845053 4.389405 19 C 6.826530 4.960358 4.705189 14.158594 3.846192 20 C 6.768727 4.566538 4.954251 13.456258 3.829658 21 C 6.082159 2.197309 1.320991 12.480323 3.520680 22 C 2.309284 6.452229 7.902149 7.752542 4.739207 23 C 7.344987 5.141126 5.021504 14.396186 4.310326 24 C 2.448338 6.836754 8.749031 5.378772 5.505046 25 C 6.508575 1.320317 1.352083 12.073301 4.057657 26 C 3.734358 7.966382 9.785464 4.820125 6.773337 27 C 2.820197 6.744440 8.839491 4.820644 5.592360 28 C 4.865043 8.864936 10.772566 3.501868 7.877317 29 C 4.201631 7.780624 9.917861 3.501867 6.883868 30 C 5.055762 8.785295 10.837166 2.586275 7.929368 31 C 6.448266 9.938344 12.015786 1.159537 9.249033 32 H 3.318588 4.917139 5.905612 10.904794 2.132878 33 H 3.016344 2.715064 4.196175 9.461549 2.150479 34 H 3.976358 3.295344 3.911193 11.031342 2.194093 35 H 2.727272 5.317012 7.084308 9.206300 2.809466 36 H 4.013090 5.451832 6.765818 10.958661 2.750613 37 H 3.219396 6.383857 7.831104 10.051162 3.485399 38 H 3.789184 2.023024 4.123976 9.713634 1.926982 39 H 5.191362 3.548494 4.891840 11.393436 2.707933 40 H 7.568426 5.763525 5.186953 15.009682 4.704455 41 H 7.498482 5.174022 5.593561 13.844789 4.699369 42 H 6.385562 3.221622 2.148508 13.037790 3.915550 43 H 3.348621 7.281472 8.626251 7.722906 5.746987 44 H 7.238774 2.096552 2.144189 12.320915 4.891287 45 H 4.094737 8.305803 9.959148 5.620100 7.045590 46 H 2.438408 6.058829 8.211827 5.637256 4.835526 47 H 5.828329 9.780680 11.619620 3.483526 8.844196 48 H 4.828216 7.978566 10.180929 3.483619 7.226883 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890680 3.054487 0.000000 15 C 1.500127 2.875938 3.848035 2.482100 0.000000 16 C 3.166497 3.065071 1.390018 3.839906 4.483767 17 C 3.538058 3.649303 1.392199 3.572843 4.871195 18 C 3.659906 4.399548 5.860717 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851081 5.816031 20 C 4.712114 4.804167 2.431713 4.633001 6.126003 21 C 4.793159 2.523303 3.431997 5.994435 5.376396 22 C 3.901999 4.473141 6.136952 4.769591 2.429328 23 C 5.049811 5.066533 2.783928 5.156508 6.496900 24 C 4.919564 5.542531 6.993269 5.289489 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147933 6.641538 8.275746 6.580999 4.716045 27 C 5.192989 5.851672 7.016082 5.293021 4.108644 28 C 7.334414 7.786310 9.377384 7.639397 5.959996 29 C 6.551299 7.122146 8.281896 6.557183 5.490354 30 C 7.511780 8.000724 9.384501 7.633012 6.287704 31 C 8.883466 9.330084 10.682216 8.930872 7.696156 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168685 2.625032 34 H 2.715695 1.085498 2.893280 4.193789 3.014335 35 H 2.153030 4.160550 3.517787 1.086985 2.719778 36 H 2.163812 4.222208 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736350 39 H 3.717580 3.897310 2.125057 3.559868 4.885355 40 H 5.154132 5.039847 3.415765 5.642135 6.465781 41 H 5.587209 5.717209 3.413990 5.323395 6.974516 42 H 4.944414 2.859159 3.757815 6.230408 5.516153 43 H 4.933502 5.329276 7.130309 5.814516 3.485269 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334645 6.774727 8.534193 6.909324 4.843471 46 H 4.538768 5.294513 6.183670 4.506904 3.701288 47 H 8.271932 8.666073 10.353204 8.622270 6.853582 48 H 7.011177 7.585696 8.538261 6.864792 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618420 6.743391 0.000000 19 C 1.380333 2.780297 7.972734 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410194 4.182560 6.835402 4.137863 4.804426 22 C 6.631303 7.218493 1.368562 7.985202 8.492137 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887264 7.714762 1.466506 9.230664 9.083086 25 C 4.525484 4.136477 7.346397 5.119518 4.767186 26 C 9.089895 9.062531 2.502921 10.450800 10.429983 27 C 8.090178 7.498783 2.474292 9.377719 8.863197 28 C 10.281858 10.051553 3.768555 11.632732 11.428961 29 C 9.405932 8.661310 3.750443 10.674908 10.012720 30 C 10.428272 9.876611 4.258808 11.739293 11.244481 31 C 11.771053 11.091108 5.685526 13.066025 12.446815 32 H 2.762395 3.830057 4.305484 3.980386 4.796186 33 H 4.117750 4.453520 3.629594 5.440120 5.704096 34 H 2.948157 4.200932 4.649678 4.234557 5.202915 35 H 4.558822 3.782808 4.044272 5.574249 4.941248 36 H 3.382801 2.935986 5.318166 4.157756 3.786401 37 H 4.561009 4.568261 4.300989 5.514454 5.516842 38 H 3.949657 2.843540 4.894627 4.995292 4.152084 39 H 3.343195 1.079627 6.517262 3.859879 2.142567 40 H 2.146529 3.859128 8.637469 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352332 4.695387 7.064574 4.016647 5.210431 43 H 7.543621 8.250131 2.210231 8.889185 9.512181 44 H 5.393101 4.649593 8.084454 5.858508 5.161942 45 H 9.206671 9.449153 2.733178 10.574478 10.794665 46 H 7.335891 6.550459 2.659925 8.574909 7.899347 47 H 11.206671 11.074419 4.641036 12.568250 12.452121 48 H 9.748065 8.748510 4.615036 10.958662 10.061738 21 22 23 24 25 21 C 0.000000 22 C 6.793692 0.000000 23 C 4.761518 8.800720 0.000000 24 C 7.894494 2.531961 9.737666 0.000000 25 C 2.087006 7.656735 5.202833 8.120722 0.000000 26 C 8.911798 3.018316 11.033245 1.399057 9.211078 27 C 8.137067 3.764815 9.690887 1.398694 8.027132 28 C 9.994386 4.398014 12.129391 2.417510 10.091085 29 C 9.307792 4.943787 10.916929 2.418221 9.018779 30 C 10.178124 5.202449 12.081166 2.792498 10.007149 31 C 11.433084 6.605730 13.345976 4.219235 11.120022 32 H 4.767447 4.221548 4.828852 5.677500 5.908414 33 H 3.238570 3.780555 6.088446 4.659881 3.879945 34 H 2.642439 4.405282 5.187707 5.935583 4.126641 35 H 6.315753 4.845785 5.702769 4.825108 6.493842 36 H 5.972676 5.788599 4.297500 6.343656 6.424695 37 H 6.863907 4.692883 5.909928 5.329660 7.510058 38 H 3.744497 5.590049 5.041201 5.597923 3.221769 39 H 4.668563 7.182809 3.363090 7.318372 4.214517 40 H 4.589343 8.502374 2.156370 9.958992 5.817359 41 H 5.635720 9.353862 2.136957 9.740487 5.275354 42 H 1.077117 6.821541 4.895524 8.236608 3.143421 43 H 7.509639 1.076279 9.768045 2.938032 8.440522 44 H 3.127857 8.504068 5.728022 8.730812 1.077052 45 H 9.002141 2.719905 11.277095 2.156547 9.519780 46 H 7.559000 4.026793 8.790235 2.139380 7.346882 47 H 10.826449 5.056089 13.115481 3.397032 10.980931 48 H 9.680160 5.882106 11.067713 3.398028 9.178390 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398980 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799047 6.117861 8.060054 7.492225 8.367234 33 H 5.702441 5.011347 6.811506 6.242595 7.048866 34 H 6.925492 6.452516 8.162669 7.764492 8.537467 35 H 6.176646 4.575038 7.102044 5.756502 6.926055 36 H 7.653062 6.268412 8.693757 7.497686 8.629620 37 H 6.516297 5.460048 7.589782 6.700474 7.673661 38 H 6.892692 5.300946 7.758088 6.379101 7.537776 39 H 8.694732 6.924751 9.575930 7.995228 9.268735 40 H 11.122370 10.211545 12.352713 11.536039 12.546726 41 H 11.112851 9.387616 12.037052 10.457401 11.742796 42 H 9.188882 8.633427 10.350436 9.859297 10.659975 43 H 2.908909 4.307662 4.241894 5.305519 5.281800 44 H 9.823993 8.497643 10.602614 9.381490 10.402853 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152009 48 H 3.863215 2.141658 3.399797 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366981 3.319213 0.000000 34 H 9.907341 2.561733 1.772711 0.000000 35 H 8.161506 3.051414 4.244653 4.686010 0.000000 36 H 9.898737 2.502801 4.719376 4.513339 1.770776 37 H 8.971033 2.478403 4.894429 4.821806 1.768307 38 H 8.710393 4.021775 2.544115 3.481984 3.453650 39 H 10.415087 4.277508 4.487891 4.651845 3.448400 40 H 13.899907 4.516053 6.118430 4.701684 6.457454 41 H 12.880635 5.765107 6.551788 6.204421 5.487494 42 H 11.960965 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155001 4.595953 5.165228 5.903915 44 H 11.428384 6.842704 4.767077 5.174614 7.102710 45 H 4.570367 6.834742 5.860356 6.894743 6.662669 46 H 4.584829 5.545403 4.571783 5.994214 3.685930 47 H 2.667563 8.937710 7.673603 8.976331 8.129334 48 H 2.667334 8.014716 6.761024 8.326202 5.952561 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934687 4.792290 0.000000 39 H 3.059916 4.607871 2.382197 0.000000 40 H 4.979659 6.182969 5.966927 4.938683 0.000000 41 H 4.435889 6.201007 4.706987 2.493517 4.286020 42 H 6.207203 6.988982 4.556907 5.337655 4.232764 43 H 6.830370 5.665977 6.565110 8.234290 9.340535 44 H 7.101960 8.264597 3.738745 4.570564 6.585051 45 H 7.988422 6.768024 7.382683 9.192957 11.158979 46 H 5.410757 4.805284 4.443980 5.922268 9.458621 47 H 9.688885 8.520348 8.766480 10.624762 13.251605 48 H 7.717779 7.077315 6.503366 7.978822 11.875519 41 42 43 44 45 41 H 0.000000 42 H 6.127924 0.000000 43 H 10.392737 7.468043 0.000000 44 H 5.469949 4.156116 9.291516 0.000000 45 H 11.550859 9.159864 2.245333 10.209859 0.000000 46 H 8.376738 8.114694 4.776060 7.790002 4.281943 47 H 13.082100 11.137649 4.689756 11.500077 2.448498 48 H 10.400421 10.316843 6.323667 9.432887 4.943776 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900269 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5092564187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4694392555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3310 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 2 cycles NFock= 2 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 0.000000893 -0.000003194 -0.000002108 2 9 0.000000435 -0.000003390 -0.000000716 3 9 0.000000201 -0.000000030 -0.000000499 4 8 -0.000000241 0.000001368 0.000000625 5 7 -0.000000619 -0.000001690 0.000002984 6 7 0.000000316 0.000000202 -0.000001736 7 7 -0.000000824 -0.000000202 0.000003913 8 7 -0.000001031 -0.000002289 0.000005206 9 7 -0.000000481 0.000004875 0.000000421 10 6 0.000000103 -0.000000246 -0.000000010 11 6 0.000000423 -0.000000636 -0.000001966 12 6 -0.000000193 -0.000001818 0.000001358 13 6 0.000000148 -0.000000203 -0.000000207 14 6 0.000000618 0.000000993 -0.000003124 15 6 0.000000276 -0.000001114 -0.000001495 16 6 0.000000180 -0.000001788 -0.000000496 17 6 -0.000000271 0.000001384 -0.000000000 18 6 0.000000334 -0.000000719 -0.000000884 19 6 0.000000162 -0.000001758 -0.000000742 20 6 -0.000000064 0.000001464 0.000000118 21 6 -0.000000637 -0.000002901 0.000003668 22 6 0.000000409 -0.000002516 -0.000001602 23 6 0.000000100 -0.000000070 -0.000000546 24 6 0.000000269 0.000000528 -0.000000936 25 6 -0.000001036 -0.000000579 0.000005154 26 6 0.000000422 -0.000000149 -0.000000967 27 6 -0.000000029 0.000002414 -0.000000767 28 6 0.000000034 0.000000949 -0.000000735 29 6 -0.000000045 0.000003532 -0.000000229 30 6 -0.000000163 0.000002777 -0.000000213 31 6 -0.000000227 0.000003974 0.000000061 32 1 0.000000629 -0.000001835 -0.000002353 33 1 -0.000000235 -0.000001641 0.000001650 34 1 0.000000027 -0.000003205 0.000000809 35 1 0.000000437 0.000002219 -0.000002600 36 1 0.000000616 0.000001333 -0.000003194 37 1 0.000000939 0.000000724 -0.000004427 38 1 -0.000000523 0.000001426 0.000001919 39 1 -0.000000274 0.000002589 0.000000499 40 1 0.000000426 -0.000002974 -0.000001002 41 1 -0.000000216 0.000002733 0.000000272 42 1 -0.000000395 -0.000004222 0.000003058 43 1 0.000000534 -0.000003395 -0.000001797 44 1 -0.000001418 0.000000441 0.000006208 45 1 0.000000384 -0.000001586 -0.000001387 46 1 -0.000000138 0.000002900 -0.000000556 47 1 0.000000109 0.000000401 -0.000000735 48 1 -0.000000365 0.000004925 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001836 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 0.000000046 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= 2.41D-11 DEPred=-3.69D-12 R=-6.53D+00 Trust test=-6.53D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00092 0.00253 0.00347 0.00368 0.00630 Eigenvalues --- 0.00828 0.01006 0.01347 0.01475 0.01609 Eigenvalues --- 0.01780 0.01870 0.01964 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02206 0.02231 0.02235 Eigenvalues --- 0.02241 0.02246 0.02257 0.02283 0.02287 Eigenvalues --- 0.02303 0.02317 0.02320 0.02335 0.02521 Eigenvalues --- 0.02564 0.02650 0.03296 0.03644 0.04056 Eigenvalues --- 0.04962 0.05240 0.05488 0.05568 0.05670 Eigenvalues --- 0.05723 0.05760 0.06024 0.06549 0.06646 Eigenvalues --- 0.07789 0.08291 0.08652 0.09373 0.12537 Eigenvalues --- 0.14886 0.15430 0.15548 0.15961 0.15987 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16029 0.16054 0.16096 0.16633 0.17504 Eigenvalues --- 0.18125 0.20079 0.20442 0.21941 0.22154 Eigenvalues --- 0.22823 0.22861 0.23162 0.24020 0.24082 Eigenvalues --- 0.24295 0.24708 0.24759 0.24988 0.25067 Eigenvalues --- 0.25247 0.25907 0.26815 0.27090 0.27715 Eigenvalues --- 0.28641 0.29464 0.29963 0.30619 0.32020 Eigenvalues --- 0.33277 0.34111 0.34352 0.34926 0.34996 Eigenvalues --- 0.35050 0.35247 0.35376 0.35507 0.35845 Eigenvalues --- 0.35937 0.35946 0.35982 0.36056 0.36059 Eigenvalues --- 0.36154 0.36379 0.36485 0.36600 0.37015 Eigenvalues --- 0.37478 0.41546 0.42541 0.43049 0.43453 Eigenvalues --- 0.43795 0.45101 0.45525 0.46387 0.46978 Eigenvalues --- 0.47329 0.47458 0.48086 0.48282 0.48431 Eigenvalues --- 0.48747 0.49901 0.50359 0.51536 0.52689 Eigenvalues --- 0.53551 0.53871 0.56069 0.57448 0.61524 Eigenvalues --- 0.65476 0.66718 1.28393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.54036074D-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: 0.62812 0.37188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 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 3.29451 -0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23222 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 -0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 0.00000 -0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 0.00000 -0.00000 0.00000 0.00000 2.59981 R12 2.49504 -0.00000 -0.00000 0.00000 -0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 -0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 -0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R23 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 0.00000 -0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 -0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 0.00000 -0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 -0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 -0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R41 2.64315 0.00000 -0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 -0.00000 0.00000 0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 0.00000 -0.00000 0.00000 0.00000 2.61164 R46 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 -0.00000 -0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 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2.10892 A73 2.07350 -0.00000 -0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 0.00000 -0.00000 0.00000 0.00000 2.09047 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A77 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A78 2.09002 -0.00000 -0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 -0.00000 0.00000 -0.00000 -0.00000 2.10077 A80 2.09239 0.00000 -0.00000 0.00000 0.00000 2.09239 A81 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A82 2.09416 -0.00000 -0.00000 -0.00000 -0.00000 2.09416 A83 2.09536 -0.00000 -0.00000 -0.00000 -0.00000 2.09536 A84 3.14175 0.00000 -0.00000 -0.00000 -0.00000 3.14175 A85 3.14199 0.00000 -0.00000 0.00000 0.00000 3.14199 D1 0.00565 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D2 -3.13038 -0.00000 -0.00000 -0.00000 -0.00000 -3.13038 D3 -0.00499 0.00000 -0.00000 -0.00000 -0.00000 -0.00499 D4 3.13773 0.00000 -0.00000 -0.00000 -0.00000 3.13773 D5 -2.88859 -0.00000 -0.00000 0.00000 0.00000 -2.88859 D6 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-3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D118 -3.13992 -0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.327826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746125 -1.565467 2.600284 2 9 0 -3.557373 -0.953288 1.730700 3 9 0 -6.923470 -0.956981 -1.511523 4 8 0 -0.782674 0.321547 -1.211041 5 7 0 -2.189104 1.986015 0.814451 6 7 0 1.564802 -1.041873 0.234392 7 7 0 -1.981115 2.728936 -0.293616 8 7 0 -3.804568 3.455147 0.809602 9 7 0 8.665343 0.763673 -1.745531 10 6 0 -1.503735 -0.182156 -0.113744 11 6 0 -0.863230 -1.543675 0.272812 12 6 0 -1.379954 0.813902 1.058775 13 6 0 -2.968526 -0.394378 -0.486964 14 6 0 -0.774303 -2.471404 -0.935552 15 6 0 0.493058 -1.361756 0.887440 16 6 0 -3.929557 -0.772183 0.443536 17 6 0 -3.407218 -0.214716 -1.795968 18 6 0 2.657875 -0.933084 1.062688 19 6 0 -5.260601 -0.967903 0.134767 20 6 0 -4.734061 -0.400678 -2.159110 21 6 0 -3.284854 2.422215 1.448324 22 6 0 2.398486 -1.180481 2.383474 23 6 0 -5.637342 -0.774460 -1.182097 24 6 0 3.955101 -0.572921 0.481199 25 6 0 -2.974939 3.596993 -0.248568 26 6 0 5.120987 -0.531451 1.253435 27 6 0 4.035279 -0.262127 -0.880170 28 6 0 6.332767 -0.187354 0.687105 29 6 0 5.242389 0.082603 -1.458124 30 6 0 6.399849 0.122199 -0.675547 31 6 0 7.649634 0.476260 -1.265681 32 1 0 -1.516941 -1.985101 1.025722 33 1 0 -0.337431 1.115223 1.143676 34 1 0 -1.704088 0.377422 1.998311 35 1 0 -0.100702 -2.048366 -1.676387 36 1 0 -1.755742 -2.607439 -1.386680 37 1 0 -0.394032 -3.445201 -0.632490 38 1 0 -1.025539 1.257961 -1.301453 39 1 0 -2.679306 0.072150 -2.539907 40 1 0 -5.971866 -1.256579 0.892893 41 1 0 -5.067169 -0.260430 -3.176404 42 1 0 -3.652498 1.968829 2.353565 43 1 0 3.073160 -1.159023 3.221764 44 1 0 -3.096768 4.356188 -1.002770 45 1 0 5.086799 -0.774474 2.305844 46 1 0 3.134882 -0.294370 -1.474970 47 1 0 7.228219 -0.158997 1.290635 48 1 0 5.295548 0.321868 -2.510314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432949 0.000000 3 F 8.723526 4.673610 0.000000 4 O 4.519319 4.240047 6.279673 0.000000 5 N 4.941437 3.369151 6.040331 2.975083 0.000000 6 N 2.557700 5.336990 8.666383 3.075522 4.857612 7 N 5.852725 4.487897 6.284596 2.841382 1.350186 8 N 7.008702 4.510413 5.880649 4.799405 2.183596 9 N 9.328720 12.822907 15.685232 9.473447 11.219031 10 C 3.787000 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119679 6.344648 2.384819 3.809203 12 C 3.543707 2.883678 6.361841 2.398171 1.445084 13 C 4.970028 2.361600 4.124055 2.411386 2.822667 14 C 3.954056 4.142349 6.359047 2.806518 4.993272 15 C 1.743381 4.157395 7.805367 2.977352 4.290326 16 C 5.209882 1.352077 3.580492 3.719777 3.282440 17 C 6.196920 3.606303 3.604981 2.741888 3.625094 18 C 2.533554 6.251077 9.921155 4.310606 5.663566 19 C 6.520476 2.334138 2.339984 4.850330 4.315286 20 C 7.351259 4.101291 2.349969 4.127215 4.584231 21 C 5.785966 3.398239 5.780933 4.212592 1.338929 22 C 1.710414 5.995831 10.105435 5.029553 5.790900 23 C 7.461954 3.583662 1.340134 4.976933 4.847347 24 C 3.971548 7.625169 11.066244 5.109820 6.664118 25 C 6.972321 4.996178 6.158297 4.057206 2.083937 26 C 4.692825 8.701705 12.365072 6.454027 7.743887 27 C 4.962941 8.058704 10.998892 4.864445 6.831459 28 C 6.063829 9.974499 13.459350 7.381832 8.795570 29 C 6.277196 9.416872 12.210312 6.034860 8.000916 30 C 6.748620 10.300144 13.393069 7.205215 8.914259 31 C 8.171461 11.688410 14.645476 8.433905 10.168927 32 H 2.788693 2.392696 6.060132 3.295889 4.033139 33 H 3.237576 3.871869 7.397298 2.524451 2.072526 34 H 3.184452 2.297188 6.429736 3.339470 2.055320 35 H 4.386368 4.975541 6.911473 2.509606 5.180920 36 H 4.820885 3.962341 5.426326 3.091386 5.112005 37 H 3.909500 4.669157 7.042550 3.830686 5.900342 38 H 5.131675 4.527003 6.303625 0.971611 2.522101 39 H 6.390378 4.478907 4.486603 2.329226 3.892928 40 H 6.938443 2.573651 2.603177 5.817622 4.982957 41 H 8.298652 5.180656 2.588989 4.749552 5.408945 42 H 5.648009 2.989278 5.847950 4.863727 2.123838 43 H 2.442647 6.799233 11.062434 6.058821 6.586187 44 H 7.925643 5.989537 6.567514 4.655828 3.121516 45 H 4.421969 8.665130 12.603656 6.929679 7.923593 46 H 4.891783 7.449616 10.080220 3.974451 6.227875 47 H 6.760982 10.823750 14.448501 8.406172 9.670254 48 H 7.097710 9.898810 12.326291 6.215537 8.357240 6 7 8 9 10 6 N 0.000000 7 N 5.203011 0.000000 8 N 7.027388 2.251544 0.000000 9 N 7.589320 10.923250 13.010435 0.000000 10 C 3.205656 2.955452 4.401859 10.342508 0.000000 11 C 2.479642 4.452607 5.824759 10.009559 1.553514 12 C 3.577024 2.420271 3.594024 10.429509 1.543455 13 C 4.635803 3.281379 4.147154 11.758910 1.526415 14 C 2.980560 5.376989 6.881284 10.011429 2.539311 15 C 1.295157 4.924448 6.455866 8.845124 2.526066 16 C 5.504948 4.074022 4.244991 12.875651 2.557989 17 C 5.433925 3.599433 4.518271 12.112247 2.540509 18 C 1.375761 6.063842 7.815612 6.845053 4.389406 19 C 6.826530 4.960358 4.705188 14.158594 3.846192 20 C 6.768726 4.566537 4.954250 13.456255 3.829658 21 C 6.082162 2.197309 1.320991 12.480331 3.520680 22 C 2.309284 6.452229 7.902151 7.752542 4.739207 23 C 7.344987 5.141126 5.021503 14.396184 4.310326 24 C 2.448338 6.836758 8.749036 5.378772 5.505047 25 C 6.508577 1.320317 1.352083 12.073308 4.057657 26 C 3.734358 7.966388 9.785473 4.820125 6.773340 27 C 2.820197 6.744442 8.839494 4.820644 5.592359 28 C 4.865043 8.864942 10.772575 3.501868 7.877319 29 C 4.201631 7.780627 9.917865 3.501867 6.883868 30 C 5.055762 8.785300 10.837173 2.586275 7.929369 31 C 6.448266 9.938349 12.015794 1.159537 9.249034 32 H 3.318588 4.917139 5.905611 10.904793 2.132879 33 H 3.016348 2.715064 4.196175 9.461556 2.150479 34 H 3.976362 3.295344 3.911193 11.031348 2.194093 35 H 2.727271 5.317013 7.084308 9.206296 2.809465 36 H 4.013089 5.451832 6.765817 10.958658 2.750613 37 H 3.219394 6.383858 7.831104 10.051157 3.485399 38 H 3.789185 2.023024 4.123976 9.713635 1.926982 39 H 5.191361 3.548493 4.891839 11.393432 2.707933 40 H 7.568427 5.763525 5.186953 15.009683 4.704455 41 H 7.498481 5.174022 5.593560 13.844785 4.699369 42 H 6.385565 3.221622 2.148508 13.037798 3.915550 43 H 3.348621 7.281471 8.626252 7.722907 5.746987 44 H 7.238776 2.096552 2.144190 12.320922 4.891287 45 H 4.094738 8.305810 9.959158 5.620099 7.045593 46 H 2.438407 6.058828 8.211827 5.637256 4.835524 47 H 5.828328 9.780688 11.619631 3.483525 8.844198 48 H 4.828216 7.978568 10.180932 3.483619 7.226883 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524443 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482100 0.000000 16 C 3.166497 3.065071 1.390018 3.839904 4.483768 17 C 3.538058 3.649303 1.392199 3.572842 4.871194 18 C 3.659906 4.399551 5.860718 4.259018 2.213798 19 C 4.437052 4.368986 2.443172 4.851079 5.816032 20 C 4.712113 4.804167 2.431712 4.633000 6.126003 21 C 4.793158 2.523303 3.431996 5.994434 5.376397 22 C 3.901999 4.473142 6.136953 4.769592 2.429328 23 C 5.049811 5.066533 2.783928 5.156506 6.496900 24 C 4.919564 5.542535 6.993270 5.289488 3.573938 25 C 5.581900 3.463916 3.998489 6.491547 6.156843 26 C 6.147933 6.641544 8.275747 6.580997 4.716045 27 C 5.192989 5.851675 7.016081 5.293020 4.108644 28 C 7.334414 7.786317 9.377385 7.639395 5.959996 29 C 6.551298 7.122149 8.281895 6.557181 5.490354 30 C 7.511780 8.000729 9.384501 7.633009 6.287704 31 C 8.883466 9.330089 10.682215 8.930869 7.696155 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625033 34 H 2.715695 1.085498 2.893280 4.193788 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994586 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755685 3.736349 39 H 3.717580 3.897310 2.125057 3.559868 4.885354 40 H 5.154132 5.039847 3.415765 5.642134 6.465782 41 H 5.587209 5.717209 3.413990 5.323394 6.974516 42 H 4.944414 2.859159 3.757815 6.230407 5.516154 43 H 4.933503 5.329276 7.130310 5.814516 3.485269 44 H 6.436162 4.443558 4.780207 7.212100 7.011037 45 H 6.334646 6.774734 8.534196 6.909322 4.843472 46 H 4.538767 5.294514 6.183667 4.506903 3.701287 47 H 8.271932 8.666080 10.353206 8.622267 6.853582 48 H 7.011176 7.585699 8.538259 6.864790 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743391 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410194 4.182560 6.835406 4.137862 4.804426 22 C 6.631304 7.218493 1.368562 7.985204 8.492137 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887265 7.714761 1.466507 9.230665 9.083085 25 C 4.525484 4.136476 7.346399 5.119518 4.767185 26 C 9.089898 9.062531 2.502921 10.450802 10.429983 27 C 8.090178 7.498780 2.474292 9.377718 8.863195 28 C 10.281860 10.051553 3.768555 11.632734 11.428960 29 C 9.405932 8.661307 3.750443 10.674908 10.012717 30 C 10.428274 9.876610 4.258808 11.739293 11.244479 31 C 11.771054 11.091106 5.685526 13.066025 12.446813 32 H 2.762395 3.830058 4.305485 3.980387 4.796187 33 H 4.117751 4.453520 3.629598 5.440120 5.704096 34 H 2.948157 4.200932 4.649682 4.234557 5.202915 35 H 4.558821 3.782806 4.044272 5.574247 4.941246 36 H 3.382798 2.935985 5.318165 4.157754 3.786400 37 H 4.561008 4.568261 4.300988 5.514452 5.516842 38 H 3.949657 2.843540 4.894627 4.995292 4.152084 39 H 3.343195 1.079627 6.517261 3.859879 2.142566 40 H 2.146529 3.859128 8.637471 1.078883 3.402859 41 H 3.828840 2.159428 8.837345 3.391428 1.079591 42 H 3.352331 4.695386 7.064579 4.016647 5.210430 43 H 7.543623 8.250131 2.210231 8.889187 9.512181 44 H 5.393101 4.649592 8.084457 5.858507 5.161941 45 H 9.206675 9.449154 2.733178 10.574481 10.794666 46 H 7.335889 6.550455 2.659925 8.574907 7.899343 47 H 11.206674 11.074419 4.641036 12.568253 12.452120 48 H 9.748063 8.748506 4.615037 10.958660 10.061733 21 22 23 24 25 21 C 0.000000 22 C 6.793694 0.000000 23 C 4.761517 8.800721 0.000000 24 C 7.894499 2.531962 9.737666 0.000000 25 C 2.087006 7.656735 5.202832 8.120726 0.000000 26 C 8.911806 3.018317 11.033246 1.399057 9.211085 27 C 8.137071 3.764815 9.690885 1.398694 8.027134 28 C 9.994395 4.398015 12.129391 2.417510 10.091093 29 C 9.307797 4.943788 10.916927 2.418221 9.018782 30 C 10.178131 5.202450 12.081165 2.792498 10.007155 31 C 11.433092 6.605731 13.345974 4.219235 11.120029 32 H 4.767446 4.221549 4.828853 5.677500 5.908413 33 H 3.238570 3.780555 6.088446 4.659886 3.879945 34 H 2.642439 4.405284 5.187708 5.935588 4.126641 35 H 6.315753 4.845785 5.702766 4.825106 6.493842 36 H 5.972675 5.788599 4.297498 6.343655 6.424695 37 H 6.863906 4.692883 5.909927 5.329657 7.510058 38 H 3.744497 5.590047 5.041201 5.597923 3.221769 39 H 4.668562 7.182808 3.363090 7.318371 4.214516 40 H 4.589342 8.502377 2.156370 9.958993 5.817359 41 H 5.635719 9.353862 2.136956 9.740485 5.275353 42 H 1.077117 6.821543 4.895523 8.236614 3.143421 43 H 7.509640 1.076279 9.768047 2.938033 8.440521 44 H 3.127857 8.504068 5.728021 8.730816 1.077052 45 H 9.002151 2.719907 11.277097 2.156547 9.519788 46 H 7.559000 4.026793 8.790232 2.139380 7.346882 47 H 10.826460 5.056090 13.115482 3.397031 10.980940 48 H 9.680163 5.882106 11.067709 3.398028 9.178393 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447018 2.446800 1.426738 32 H 6.799047 6.117860 8.060055 7.492225 8.367233 33 H 5.702448 5.011351 6.811513 6.242600 7.048873 34 H 6.925499 6.452520 8.162676 7.764496 8.537473 35 H 6.176644 4.575036 7.102041 5.756500 6.926052 36 H 7.653061 6.268410 8.693755 7.497684 8.629617 37 H 6.516294 5.460046 7.589778 6.700471 7.673657 38 H 6.892694 5.300946 7.758090 6.379101 7.537777 39 H 8.694731 6.924747 9.575929 7.995224 9.268732 40 H 11.122373 10.211544 12.352716 11.536039 12.546727 41 H 11.112850 9.387612 12.037050 10.457396 11.742793 42 H 9.188891 8.633430 10.350446 9.859301 10.659982 43 H 2.908911 4.307663 4.241896 5.305520 5.281801 44 H 9.824000 8.497645 10.602622 9.381493 10.402858 45 H 1.080645 3.393947 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862369 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399797 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366988 3.319212 0.000000 34 H 9.907347 2.561731 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686010 0.000000 36 H 9.898734 2.502801 4.719377 4.513338 1.770776 37 H 8.971028 2.478404 4.894429 4.821805 1.768307 38 H 8.710394 4.021775 2.544114 3.481984 3.453650 39 H 10.415083 4.277509 4.487890 4.651844 3.448399 40 H 13.899908 4.516054 6.118431 4.701684 6.457452 41 H 12.880631 5.765108 6.551788 6.204420 5.487491 42 H 11.960973 4.685866 3.630722 2.540686 6.707728 43 H 6.614789 5.155001 4.595953 5.165230 5.903915 44 H 11.428391 6.842703 4.767077 5.174614 7.102710 45 H 4.570367 6.834743 5.860363 6.894750 6.662667 46 H 4.584829 5.545403 4.571785 5.994215 3.685930 47 H 2.667563 8.937710 7.673611 8.976339 8.129331 48 H 2.667334 8.014716 6.761028 8.326205 5.952559 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934689 4.792290 0.000000 39 H 3.059917 4.607871 2.382197 0.000000 40 H 4.979656 6.182968 5.966927 4.938683 0.000000 41 H 4.435888 6.201006 4.706987 2.493517 4.286020 42 H 6.207201 6.988981 4.556907 5.337655 4.232764 43 H 6.830371 5.665978 6.565107 8.234288 9.340538 44 H 7.101960 8.264597 3.738745 4.570563 6.585050 45 H 7.988420 6.768020 7.382686 9.192957 11.158983 46 H 5.410756 4.805283 4.443978 5.922264 9.458619 47 H 9.688882 8.520343 8.766482 10.624760 13.251608 48 H 7.717777 7.077312 6.503365 7.978818 11.875518 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.392737 7.468046 0.000000 44 H 5.469948 4.156116 9.291516 0.000000 45 H 11.550859 9.159874 2.245335 10.209867 0.000000 46 H 8.376733 8.114695 4.776060 7.790001 4.281943 47 H 13.082098 11.137660 4.689758 11.500086 2.448498 48 H 10.400416 10.316846 6.323667 9.432889 4.943776 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900269 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5091522914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4693351281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1458 433. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000566 -0.000003295 -0.000002021 2 9 0.000000396 -0.000003367 -0.000000865 3 9 0.000000094 -0.000000039 -0.000000542 4 8 -0.000000240 0.000001375 0.000000644 5 7 -0.000000533 -0.000001772 0.000002999 6 7 0.000000277 0.000000127 -0.000001301 7 7 -0.000000886 -0.000000213 0.000003973 8 7 -0.000000986 -0.000002199 0.000005071 9 7 -0.000000331 0.000004923 0.000000351 10 6 0.000000004 -0.000000332 0.000000033 11 6 0.000000450 -0.000000604 -0.000001818 12 6 -0.000000165 -0.000001831 0.000001347 13 6 -0.000000000 -0.000000246 -0.000000113 14 6 0.000000631 0.000001011 -0.000003094 15 6 0.000000540 -0.000001022 -0.000001777 16 6 0.000000265 -0.000001754 -0.000000594 17 6 -0.000000079 0.000001383 0.000000202 18 6 0.000000344 -0.000000603 -0.000001509 19 6 0.000000318 -0.000001742 -0.000000660 20 6 -0.000000098 0.000001482 -0.000000012 21 6 -0.000000583 -0.000002920 0.000003644 22 6 0.000000545 -0.000002479 -0.000001691 23 6 0.000000076 -0.000000107 -0.000000384 24 6 0.000000170 0.000000520 -0.000001008 25 6 -0.000001130 -0.000000530 0.000005200 26 6 0.000000210 -0.000000156 -0.000001045 27 6 -0.000000021 0.000002361 -0.000000569 28 6 0.000000117 0.000000989 -0.000000767 29 6 -0.000000135 0.000003481 -0.000000151 30 6 -0.000000042 0.000002823 -0.000000325 31 6 -0.000000527 0.000003883 0.000000211 32 1 0.000000658 -0.000001816 -0.000002403 33 1 -0.000000273 -0.000001630 0.000001655 34 1 0.000000038 -0.000003171 0.000000763 35 1 0.000000427 0.000002202 -0.000002595 36 1 0.000000630 0.000001326 -0.000003197 37 1 0.000000936 0.000000727 -0.000004446 38 1 -0.000000515 0.000001431 0.000001897 39 1 -0.000000271 0.000002597 0.000000461 40 1 0.000000422 -0.000002970 -0.000001023 41 1 -0.000000244 0.000002741 0.000000211 42 1 -0.000000408 -0.000004234 0.000003093 43 1 0.000000653 -0.000003397 -0.000001633 44 1 -0.000001409 0.000000410 0.000006235 45 1 0.000000393 -0.000001573 -0.000001324 46 1 -0.000000046 0.000002886 -0.000000518 47 1 0.000000121 0.000000422 -0.000000706 48 1 -0.000000359 0.000004907 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001834 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 0.000000028 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= -9.09D-13 DEPred=-1.33D-12 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00100 0.00245 0.00344 0.00351 0.00618 Eigenvalues --- 0.00829 0.01005 0.01345 0.01468 0.01609 Eigenvalues --- 0.01772 0.01871 0.01967 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02206 0.02231 0.02236 Eigenvalues --- 0.02243 0.02246 0.02258 0.02282 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02335 0.02522 Eigenvalues --- 0.02565 0.02653 0.03299 0.03636 0.04069 Eigenvalues --- 0.04959 0.05241 0.05487 0.05576 0.05671 Eigenvalues --- 0.05720 0.05759 0.06021 0.06537 0.06651 Eigenvalues --- 0.07773 0.08293 0.08649 0.09378 0.12514 Eigenvalues --- 0.14879 0.15411 0.15542 0.15943 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16028 0.16057 0.16098 0.16571 0.17505 Eigenvalues --- 0.18162 0.20122 0.20451 0.21986 0.22154 Eigenvalues --- 0.22860 0.22944 0.23126 0.24017 0.24087 Eigenvalues --- 0.24291 0.24721 0.24757 0.24985 0.25061 Eigenvalues --- 0.25251 0.25907 0.26813 0.27181 0.27795 Eigenvalues --- 0.28673 0.29460 0.30008 0.30664 0.32210 Eigenvalues --- 0.33353 0.34183 0.34402 0.34906 0.34994 Eigenvalues --- 0.35051 0.35220 0.35376 0.35501 0.35817 Eigenvalues --- 0.35935 0.35942 0.35980 0.36036 0.36075 Eigenvalues --- 0.36148 0.36358 0.36495 0.36575 0.36997 Eigenvalues --- 0.37715 0.41592 0.42551 0.43050 0.43454 Eigenvalues --- 0.43830 0.45093 0.45708 0.46327 0.46963 Eigenvalues --- 0.47255 0.47460 0.48022 0.48236 0.48421 Eigenvalues --- 0.48724 0.49894 0.50216 0.51329 0.52699 Eigenvalues --- 0.53572 0.53864 0.56098 0.57447 0.61663 Eigenvalues --- 0.65461 0.66843 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.46217893D-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= 1.00312915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004028 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 -0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 -0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 -0.00000 0.00000 -0.00000 -0.00000 2.64137 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 -0.00000 0.00000 -0.00000 -0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91276 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 0.00000 -0.00000 -0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 -0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 -0.00000 0.00000 0.00000 0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 0.00000 0.00000 2.03379 A30 1.91685 0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A33 1.90166 -0.00000 0.00000 -0.00000 -0.00000 1.90166 A34 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 -0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 -0.00000 0.00000 0.00000 0.00000 2.07530 A40 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 A41 2.15975 0.00000 0.00000 0.00000 0.00000 2.15975 A42 2.12924 0.00000 0.00000 -0.00000 -0.00000 2.12924 A43 2.05978 -0.00000 0.00000 0.00000 0.00000 2.05978 A44 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A45 2.00002 -0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A49 2.11352 0.00000 0.00000 -0.00000 -0.00000 2.11352 A50 2.12565 -0.00000 0.00000 0.00000 0.00000 2.12565 A51 2.06689 -0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A53 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 0.00000 0.00000 -0.00000 -0.00000 1.92603 A55 2.14132 -0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A57 1.92423 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 -0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08427 0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10854 -0.00000 0.00000 0.00000 0.00000 2.10855 A70 2.09962 -0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 -0.00000 0.00000 0.00000 0.00000 2.10893 A73 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A74 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.978809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746123 -1.565466 2.600272 2 9 0 -3.557370 -0.953307 1.730694 3 9 0 -6.923474 -0.956973 -1.511521 4 8 0 -0.782679 0.321560 -1.211040 5 7 0 -2.189110 1.986010 0.814466 6 7 0 1.564804 -1.041872 0.234381 7 7 0 -1.981125 2.728939 -0.293597 8 7 0 -3.804575 3.455140 0.809631 9 7 0 8.665359 0.763647 -1.745524 10 6 0 -1.503737 -0.182152 -0.113746 11 6 0 -0.863229 -1.543673 0.272798 12 6 0 -1.379957 0.813897 1.058780 13 6 0 -2.968528 -0.394374 -0.486966 14 6 0 -0.774300 -2.471392 -0.935574 15 6 0 0.493060 -1.361756 0.887427 16 6 0 -3.929557 -0.772190 0.443533 17 6 0 -3.407224 -0.214700 -1.795966 18 6 0 2.657876 -0.933081 1.062680 19 6 0 -5.260601 -0.967909 0.134765 20 6 0 -4.734067 -0.400661 -2.159107 21 6 0 -3.284858 2.422204 1.448345 22 6 0 2.398483 -1.180478 2.383465 23 6 0 -5.637346 -0.774453 -1.182096 24 6 0 3.955104 -0.572921 0.481194 25 6 0 -2.974949 3.596994 -0.248540 26 6 0 5.120975 -0.531380 1.253450 27 6 0 4.035301 -0.262202 -0.880190 28 6 0 6.332758 -0.187289 0.687123 29 6 0 5.242414 0.082520 -1.458142 30 6 0 6.399859 0.122186 -0.675546 31 6 0 7.649647 0.476239 -1.265677 32 1 0 -1.516938 -1.985107 1.025704 33 1 0 -0.337434 1.115220 1.143682 34 1 0 -1.704089 0.377409 1.998313 35 1 0 -0.100701 -2.048346 -1.676406 36 1 0 -1.755739 -2.607425 -1.386702 37 1 0 -0.394025 -3.445190 -0.632521 38 1 0 -1.025545 1.257975 -1.301444 39 1 0 -2.679314 0.072175 -2.539904 40 1 0 -5.971863 -1.256594 0.892890 41 1 0 -5.067178 -0.260403 -3.176399 42 1 0 -3.652499 1.968812 2.353583 43 1 0 3.073156 -1.159024 3.221757 44 1 0 -3.096781 4.356195 -1.002736 45 1 0 5.086772 -0.774337 2.305873 46 1 0 3.134916 -0.294498 -1.475006 47 1 0 7.228198 -0.158877 1.290668 48 1 0 5.295588 0.321725 -2.510344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432939 0.000000 3 F 8.723521 4.673610 0.000000 4 O 4.519314 4.240047 6.279673 0.000000 5 N 4.941425 3.369154 6.040328 2.975082 0.000000 6 N 2.557700 5.336990 8.666386 3.075528 4.857617 7 N 5.852714 4.487899 6.284593 2.841381 1.350186 8 N 7.008689 4.510418 5.880648 4.799405 2.183596 9 N 9.328720 12.822914 15.685248 9.473465 11.219056 10 C 3.786994 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344650 2.384818 3.809203 12 C 3.543696 2.883679 6.361840 2.398170 1.445084 13 C 4.970022 2.361600 4.124055 2.411386 2.822667 14 C 3.954060 4.142348 6.359051 2.806517 4.993272 15 C 1.743381 4.157392 7.805368 2.977352 4.290326 16 C 5.209874 1.352076 3.580492 3.719777 3.282441 17 C 6.196916 3.606303 3.604981 2.741888 3.625091 18 C 2.533555 6.251074 9.921156 4.310609 5.663566 19 C 6.520469 2.334137 2.339984 4.850330 4.315285 20 C 7.351254 4.101291 2.349969 4.127215 4.584228 21 C 5.785953 3.398244 5.780931 4.212592 1.338929 22 C 1.710414 5.995824 10.105432 5.029551 5.790891 23 C 7.461948 3.583662 1.340134 4.976934 4.847344 24 C 3.971548 7.625169 11.066249 5.109828 6.664125 25 C 6.972310 4.996181 6.158294 4.057206 2.083937 26 C 4.692824 8.701692 12.365069 6.454018 7.743855 27 C 4.962943 8.058722 10.998911 4.864481 6.831516 28 C 6.063828 9.974490 13.459351 7.381829 8.795549 29 C 6.277198 9.416890 12.210333 6.034895 8.000973 30 C 6.748621 10.300149 13.393081 7.205231 8.914278 31 C 8.171461 11.688416 14.645491 8.433922 10.168950 32 H 2.788692 2.392694 6.060133 3.295888 4.033140 33 H 3.237565 3.871869 7.397297 2.524451 2.072525 34 H 3.184439 2.297188 6.429735 3.339470 2.055320 35 H 4.386371 4.975540 6.911477 2.509604 5.180919 36 H 4.820887 3.962340 5.426330 3.091385 5.112006 37 H 3.909507 4.669156 7.042554 3.830685 5.900342 38 H 5.131667 4.527004 6.303626 0.971611 2.522101 39 H 6.390375 4.478907 4.486603 2.329226 3.892925 40 H 6.938435 2.573651 2.603177 5.817622 4.982957 41 H 8.298649 5.180656 2.588989 4.749552 5.408941 42 H 5.647996 2.989285 5.847951 4.863728 2.123838 43 H 2.442647 6.799225 11.062430 6.058819 6.586178 44 H 7.925632 5.989541 6.567511 4.655828 3.121516 45 H 4.421967 8.665105 12.603645 6.929656 7.923527 46 H 4.891787 7.449647 10.080249 3.974514 6.227973 47 H 6.760980 10.823733 14.448496 8.406159 9.670212 48 H 7.097712 9.898837 12.326321 6.215587 8.357327 6 7 8 9 10 6 N 0.000000 7 N 5.203018 0.000000 8 N 7.027394 2.251544 0.000000 9 N 7.589322 10.923282 13.010466 0.000000 10 C 3.205661 2.955452 4.401860 10.342522 0.000000 11 C 2.479642 4.452606 5.824760 10.009562 1.553514 12 C 3.577029 2.420271 3.594024 10.429527 1.543455 13 C 4.635806 3.281378 4.147155 11.758925 1.526415 14 C 2.980559 5.376988 6.881285 10.011426 2.539311 15 C 1.295157 4.924448 6.455865 8.845126 2.526066 16 C 5.504950 4.074022 4.244993 12.875662 2.557989 17 C 5.433930 3.599428 4.518268 12.112265 2.540509 18 C 1.375761 6.063844 7.815612 6.845053 4.389407 19 C 6.826533 4.960357 4.705190 14.158606 3.846192 20 C 6.768732 4.566532 4.954247 13.456274 3.829658 21 C 6.082167 2.197309 1.320991 12.480357 3.520680 22 C 2.309284 6.452222 7.902141 7.752542 4.739203 23 C 7.344991 5.141122 5.021502 14.396200 4.310326 24 C 2.448339 6.836767 8.749044 5.378773 5.505052 25 C 6.508584 1.320317 1.352083 12.073343 4.057657 26 C 3.734361 7.966357 9.785436 4.820125 6.773330 27 C 2.820197 6.744509 8.839558 4.820644 5.592387 28 C 4.865045 8.864922 10.772549 3.501868 7.877314 29 C 4.201631 7.780695 9.917932 3.501867 6.883895 30 C 5.055764 8.785324 10.837195 2.586275 7.929380 31 C 6.448267 9.938378 12.015821 1.159537 9.249047 32 H 3.318587 4.917139 5.905613 10.904794 2.132879 33 H 3.016353 2.715065 4.196174 9.461575 2.150479 34 H 3.976365 3.295344 3.911193 11.031362 2.194093 35 H 2.727271 5.317011 7.084308 9.206296 2.809465 36 H 4.013088 5.451831 6.765819 10.958657 2.750613 37 H 3.219389 6.383856 7.831105 10.051146 3.485399 38 H 3.789191 2.023023 4.123976 9.713660 1.926982 39 H 5.191368 3.548487 4.891835 11.393454 2.707933 40 H 7.568428 5.763525 5.186956 15.009693 4.704455 41 H 7.498487 5.174015 5.593555 13.844806 4.699369 42 H 6.385570 3.221622 2.148507 13.037820 3.915551 43 H 3.348621 7.281464 8.626241 7.722907 5.746983 44 H 7.238783 2.096552 2.144190 12.320961 4.891287 45 H 4.094742 8.305742 9.959080 5.620099 7.045570 46 H 2.438406 6.058941 8.211936 5.637256 4.835572 47 H 5.828331 9.780644 11.619578 3.483525 8.844185 48 H 4.828215 7.978671 10.181036 3.483619 7.226922 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054487 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839905 4.483767 17 C 3.538059 3.649301 1.392199 3.572846 4.871196 18 C 3.659906 4.399550 5.860719 4.259019 2.213798 19 C 4.437053 4.368985 2.443172 4.851081 5.816031 20 C 4.712115 4.804166 2.431712 4.633004 6.126004 21 C 4.793159 2.523303 3.431997 5.994435 5.376397 22 C 3.901999 4.473135 6.136949 4.769594 2.429327 23 C 5.049812 5.066531 2.783928 5.156509 6.496901 24 C 4.919565 5.542540 6.993275 5.289488 3.573938 25 C 5.581901 3.463916 3.998488 6.491547 6.156842 26 C 6.147935 6.641519 8.275740 6.581013 4.716046 27 C 5.192990 5.851719 7.016104 5.293000 4.108645 28 C 7.334417 7.786301 9.377382 7.639407 5.959997 29 C 6.551300 7.122191 8.281919 6.557163 5.490355 30 C 7.511783 8.000743 9.384512 7.633008 6.287706 31 C 8.883468 9.330106 10.682229 8.930867 7.696157 32 H 1.090444 2.802550 2.631676 2.152811 2.108975 33 H 2.846859 1.088511 3.443913 4.168686 2.625032 34 H 2.715695 1.085498 2.893279 4.193789 3.014336 35 H 2.153030 4.160550 3.517787 1.086985 2.719779 36 H 2.163812 4.222208 2.679175 1.088689 3.432266 37 H 2.157666 4.687471 3.994588 1.088454 2.727244 38 H 3.217734 2.427647 2.677465 3.755684 3.736349 39 H 3.717583 3.897308 2.125057 3.559872 4.885357 40 H 5.154132 5.039847 3.415765 5.642135 6.465781 41 H 5.587211 5.717207 3.413990 5.323399 6.974518 42 H 4.944416 2.859159 3.757817 6.230410 5.516154 43 H 4.933502 5.329269 7.130306 5.814518 3.485268 44 H 6.436162 4.443558 4.780207 7.212099 7.011037 45 H 6.334649 6.774682 8.534177 6.909351 4.843474 46 H 4.538768 5.294591 6.183707 4.506864 3.701288 47 H 8.271934 8.666048 10.353195 8.622287 6.853583 48 H 7.011178 7.585762 8.538294 6.864761 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743394 0.000000 19 C 1.380334 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081102 2.420921 0.000000 21 C 3.410196 4.182558 6.835405 4.137864 4.804423 22 C 6.631299 7.218491 1.368563 7.985199 8.492135 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887268 7.714769 1.466507 9.230668 9.083092 25 C 4.525485 4.136472 7.346400 5.119518 4.767180 26 C 9.089888 9.062527 2.502921 10.450795 10.429980 27 C 8.090197 7.498806 2.474293 9.377737 8.863218 28 C 10.281855 10.051554 3.768555 11.632731 11.428962 29 C 9.405953 8.661334 3.750444 10.674927 10.012742 30 C 10.428282 9.876624 4.258809 11.739302 11.244493 31 C 11.771064 11.091123 5.685527 13.066036 12.446830 32 H 2.762394 3.830059 4.305484 3.980387 4.796188 33 H 4.117750 4.453518 3.629598 5.440120 5.704094 34 H 2.948156 4.200930 4.649680 4.234556 5.202913 35 H 4.558821 3.782809 4.044274 5.574249 4.941250 36 H 3.382799 2.935990 5.318166 4.157756 3.786405 37 H 4.561009 4.568265 4.300987 5.514454 5.516846 38 H 3.949658 2.843540 4.894629 4.995293 4.152084 39 H 3.343195 1.079627 6.517265 3.859880 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837349 3.391428 1.079591 42 H 3.352335 4.695386 7.064577 4.016650 5.210429 43 H 7.543617 8.250128 2.210231 8.889181 9.512179 44 H 5.393102 4.649588 8.084458 5.858507 5.161936 45 H 9.206655 9.449140 2.733179 10.574464 10.794655 46 H 7.335922 6.550495 2.659926 8.574937 7.899378 47 H 11.206662 11.074413 4.641036 12.568243 12.452116 48 H 9.748094 8.748544 4.615037 10.958689 10.061769 21 22 23 24 25 21 C 0.000000 22 C 6.793684 0.000000 23 C 4.761516 8.800717 0.000000 24 C 7.894505 2.531961 9.737671 0.000000 25 C 2.087006 7.656727 5.202830 8.120736 0.000000 26 C 8.911771 3.018314 11.033242 1.399057 9.211049 27 C 8.137127 3.764817 9.690905 1.398694 8.027203 28 C 9.994371 4.398013 12.129391 2.417511 10.091069 29 C 9.307855 4.943789 10.916949 2.418221 9.018854 30 C 10.178150 5.202450 12.081177 2.792498 10.007180 31 C 11.433114 6.605731 13.345988 4.219236 11.120060 32 H 4.767448 4.221548 4.828854 5.677499 5.908414 33 H 3.238570 3.780547 6.088445 4.659892 3.879945 34 H 2.642439 4.405275 5.187706 5.935591 4.126641 35 H 6.315753 4.845789 5.702769 4.825108 6.493841 36 H 5.972677 5.788601 4.297502 6.343656 6.424695 37 H 6.863908 4.692888 5.909930 5.329654 7.510058 38 H 3.744498 5.590043 5.041202 5.597932 3.221769 39 H 4.668560 7.182808 3.363090 7.318380 4.214511 40 H 4.589345 8.502371 2.156370 9.958995 5.817360 41 H 5.635716 9.353861 2.136956 9.740494 5.275347 42 H 1.077117 6.821533 4.895524 8.236618 3.143421 43 H 7.509629 1.076279 9.768042 2.938033 8.440513 44 H 3.127857 8.504060 5.728018 8.730826 1.077052 45 H 9.002079 2.719902 11.277084 2.156547 9.519712 46 H 7.559097 4.026797 8.790263 2.139380 7.346998 47 H 10.826411 5.056087 13.115475 3.397032 10.980890 48 H 9.680252 5.882109 11.067741 3.398028 9.178504 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782867 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799049 6.117859 8.060056 7.492224 8.367234 33 H 5.702418 5.011404 6.811493 6.242649 7.048888 34 H 6.925475 6.452556 8.162660 7.764531 8.537484 35 H 6.176661 4.575017 7.102056 5.756484 6.926053 36 H 7.653075 6.268395 8.693767 7.497670 8.629617 37 H 6.516318 5.460008 7.589795 6.700436 7.673648 38 H 6.892675 5.300996 7.758080 6.379150 7.537797 39 H 8.694729 6.924776 9.575932 7.995255 9.268749 40 H 11.122364 10.211561 12.352711 11.536057 12.546734 41 H 11.112850 9.387636 12.037054 10.457423 11.742809 42 H 9.188857 8.633481 10.350422 9.859353 10.659998 43 H 2.908906 4.307666 4.241892 5.305522 5.281801 44 H 9.823964 8.497718 10.602598 9.381571 10.402887 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.367006 3.319213 0.000000 34 H 9.907360 2.561733 1.772711 0.000000 35 H 8.161503 3.051414 4.244654 4.686010 0.000000 36 H 9.898734 2.502801 4.719377 4.513339 1.770776 37 H 8.971018 2.478404 4.894429 4.821806 1.768307 38 H 8.710416 4.021775 2.544114 3.481984 3.453649 39 H 10.415103 4.277510 4.487889 4.651843 3.448403 40 H 13.899917 4.516053 6.118430 4.701683 6.457453 41 H 12.880650 5.765109 6.551786 6.204418 5.487496 42 H 11.960992 4.685869 3.630721 2.540686 6.707730 43 H 6.614789 5.154999 4.595945 5.165221 5.903919 44 H 11.428426 6.842704 4.767077 5.174614 7.102709 45 H 4.570366 6.834748 5.860301 6.894701 6.662696 46 H 4.584829 5.545400 4.571876 5.994278 3.685887 47 H 2.667563 8.937713 7.673573 8.976308 8.129353 48 H 2.667334 8.014713 6.761101 8.326257 5.952531 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792289 0.000000 39 H 3.059922 4.607875 2.382196 0.000000 40 H 4.979658 6.182969 5.966928 4.938683 0.000000 41 H 4.435894 6.201012 4.706987 2.493517 4.286020 42 H 6.207205 6.988984 4.556907 5.337653 4.232768 43 H 6.830372 5.665982 6.565103 8.234288 9.340531 44 H 7.101960 8.264597 3.738745 4.570557 6.585052 45 H 7.988447 6.768068 7.382645 9.192945 11.158965 46 H 5.410724 4.805213 4.444067 5.922308 9.458647 47 H 9.688902 8.520375 8.766457 10.624757 13.251597 48 H 7.717752 7.077257 6.503439 7.978860 11.875544 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.392736 7.468033 0.000000 44 H 5.469941 4.156116 9.291507 0.000000 45 H 11.550850 9.159804 2.245323 10.209789 0.000000 46 H 8.376768 8.114781 4.776066 7.790124 4.281943 47 H 13.082097 11.137613 4.689752 11.500033 2.448497 48 H 10.400452 10.316926 6.323671 9.433010 4.943775 46 47 48 46 H 0.000000 47 H 4.941892 0.000000 48 H 2.473895 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900277 0.0620532 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5087885572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4689713956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 808 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2791 2596. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000632 -0.000003256 -0.000001992 2 9 0.000000399 -0.000003367 -0.000000886 3 9 0.000000127 -0.000000042 -0.000000539 4 8 -0.000000188 0.000001352 0.000000616 5 7 -0.000000420 -0.000001852 0.000002898 6 7 0.000000330 0.000000118 -0.000001387 7 7 -0.000000868 -0.000000172 0.000004085 8 7 -0.000000962 -0.000002090 0.000004953 9 7 -0.000000337 0.000004914 0.000000345 10 6 0.000000015 -0.000000246 0.000000019 11 6 0.000000475 -0.000000683 -0.000001821 12 6 -0.000000222 -0.000001763 0.000001351 13 6 0.000000003 -0.000000280 -0.000000047 14 6 0.000000604 0.000001010 -0.000003102 15 6 0.000000401 -0.000001039 -0.000001754 16 6 0.000000204 -0.000001776 -0.000000588 17 6 -0.000000084 0.000001367 0.000000155 18 6 0.000000365 -0.000000631 -0.000001416 19 6 0.000000385 -0.000001729 -0.000000658 20 6 -0.000000113 0.000001484 -0.000000032 21 6 -0.000000623 -0.000002874 0.000003683 22 6 0.000000601 -0.000002443 -0.000001695 23 6 0.000000038 -0.000000114 -0.000000360 24 6 0.000000146 0.000000542 -0.000000989 25 6 -0.000001235 -0.000000579 0.000005238 26 6 0.000000178 -0.000000198 -0.000001006 27 6 -0.000000024 0.000002380 -0.000000523 28 6 0.000000157 0.000000944 -0.000000632 29 6 -0.000000292 0.000003502 -0.000000269 30 6 -0.000000087 0.000002796 -0.000000260 31 6 -0.000000348 0.000003944 0.000000143 32 1 0.000000638 -0.000001813 -0.000002409 33 1 -0.000000276 -0.000001637 0.000001666 34 1 0.000000060 -0.000003169 0.000000777 35 1 0.000000441 0.000002207 -0.000002610 36 1 0.000000626 0.000001332 -0.000003198 37 1 0.000000931 0.000000725 -0.000004437 38 1 -0.000000540 0.000001420 0.000001897 39 1 -0.000000273 0.000002608 0.000000454 40 1 0.000000411 -0.000002968 -0.000001035 41 1 -0.000000232 0.000002738 0.000000207 42 1 -0.000000405 -0.000004282 0.000003113 43 1 0.000000612 -0.000003422 -0.000001687 44 1 -0.000001395 0.000000387 0.000006247 45 1 0.000000404 -0.000001588 -0.000001353 46 1 -0.000000051 0.000002907 -0.000000536 47 1 0.000000131 0.000000400 -0.000000717 48 1 -0.000000343 0.000004933 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000031 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= -1.50D-11 DEPred=-8.98D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.00253 0.00338 0.00356 0.00629 Eigenvalues --- 0.00827 0.01007 0.01339 0.01473 0.01609 Eigenvalues --- 0.01780 0.01871 0.01966 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02235 Eigenvalues --- 0.02241 0.02246 0.02258 0.02283 0.02287 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02521 Eigenvalues --- 0.02564 0.02652 0.03294 0.03646 0.04060 Eigenvalues --- 0.04962 0.05238 0.05485 0.05566 0.05671 Eigenvalues --- 0.05716 0.05760 0.06023 0.06543 0.06649 Eigenvalues --- 0.07782 0.08301 0.08652 0.09356 0.12506 Eigenvalues --- 0.14899 0.15373 0.15545 0.15957 0.15985 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16029 0.16059 0.16098 0.16576 0.17505 Eigenvalues --- 0.18143 0.20091 0.20429 0.21951 0.22129 Eigenvalues --- 0.22845 0.22872 0.23108 0.24027 0.24084 Eigenvalues --- 0.24313 0.24716 0.24753 0.24979 0.25065 Eigenvalues --- 0.25250 0.25908 0.26934 0.27196 0.27740 Eigenvalues --- 0.28628 0.29459 0.29984 0.30557 0.32074 Eigenvalues --- 0.33338 0.34196 0.34368 0.34916 0.34997 Eigenvalues --- 0.35049 0.35224 0.35377 0.35501 0.35819 Eigenvalues --- 0.35935 0.35945 0.35975 0.36035 0.36081 Eigenvalues --- 0.36146 0.36350 0.36513 0.36575 0.37012 Eigenvalues --- 0.37618 0.41635 0.42536 0.43054 0.43449 Eigenvalues --- 0.43804 0.45069 0.45584 0.46337 0.46967 Eigenvalues --- 0.47222 0.47456 0.48031 0.48216 0.48442 Eigenvalues --- 0.48692 0.49850 0.50192 0.51294 0.52664 Eigenvalues --- 0.53577 0.53857 0.56066 0.57436 0.61591 Eigenvalues --- 0.65459 0.66746 1.28455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.40044520D-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= 1.02947918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004856 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 -0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 0.00000 0.00000 0.00000 2.65754 R6 1.83608 -0.00000 0.00000 -0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 -0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05688 -0.00000 0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R32 2.58621 -0.00000 0.00000 -0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 0.00000 -0.00000 -0.00000 2.77130 R34 2.61404 0.00000 0.00000 -0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 0.00000 -0.00000 -0.00000 2.03879 R36 2.61178 0.00000 0.00000 0.00000 0.00000 2.61178 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R42 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R44 2.04212 -0.00000 0.00000 0.00000 0.00000 2.04212 R45 2.61164 -0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 0.00000 0.00000 2.04015 R47 2.64369 0.00000 0.00000 -0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 0.00000 0.00000 1.56019 A2 1.86465 -0.00000 0.00000 0.00000 0.00000 1.86465 A3 2.09301 0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91276 -0.00000 0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 0.00000 0.00000 2.26847 A6 1.95349 0.00000 0.00000 0.00000 0.00000 1.95349 A7 1.79036 0.00000 0.00000 0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 -0.00000 1.79163 A9 1.87199 -0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A11 1.92949 0.00000 0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 -0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 -0.00000 0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 -0.00000 -0.00000 1.91300 A20 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 -0.00000 0.00000 0.00000 0.00000 1.90688 A27 2.13836 -0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 0.00000 0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 -0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A35 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 0.00000 -0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A38 2.17915 -0.00000 0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07529 A40 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2.10754 A59 2.25141 -0.00000 0.00000 -0.00000 -0.00000 2.25141 A60 2.06729 0.00000 0.00000 0.00000 0.00000 2.06729 A61 2.08321 0.00000 0.00000 -0.00000 -0.00000 2.08321 A62 2.13268 -0.00000 0.00000 0.00000 0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08427 A65 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A66 2.00379 0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 0.00000 0.00000 -0.00000 -0.00000 2.15624 A69 2.10855 0.00000 0.00000 -0.00000 -0.00000 2.10854 A70 2.09962 -0.00000 0.00000 -0.00000 -0.00000 2.09962 A71 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A72 2.10893 0.00000 0.00000 -0.00000 -0.00000 2.10892 A73 2.07350 0.00000 0.00000 -0.00000 -0.00000 2.07350 A74 2.10076 -0.00000 0.00000 0.00000 0.00000 2.10076 A75 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 0.00000 0.00000 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0.00000 -0.00569 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13920 -0.00000 0.00000 0.00001 0.00001 -3.13920 D87 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D88 0.00027 -0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.06756 0.00000 0.00000 0.00007 0.00007 -3.06749 D90 0.07375 0.00000 0.00000 0.00007 0.00007 0.07382 D91 0.07624 0.00000 0.00000 0.00007 0.00007 0.07631 D92 -3.06564 0.00000 0.00000 0.00007 0.00007 -3.06556 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D95 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D102 0.00772 0.00000 0.00000 0.00001 0.00001 0.00772 D103 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D104 -3.13360 0.00000 0.00000 0.00001 0.00001 -3.13359 D105 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D106 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 0.00000 -0.00000 -0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13432 0.00000 0.00000 -0.00001 -0.00001 3.13432 D112 -0.00428 -0.00000 0.00000 -0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D118 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 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 0.000049 0.000004 NO Predicted change in Energy=-1.288725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746125 -1.565476 2.600283 2 9 0 -3.557370 -0.953283 1.730703 3 9 0 -6.923473 -0.956980 -1.511514 4 8 0 -0.782675 0.321540 -1.211045 5 7 0 -2.189098 1.986017 0.814445 6 7 0 1.564800 -1.041876 0.234392 7 7 0 -1.981105 2.728936 -0.293622 8 7 0 -3.804560 3.455149 0.809590 9 7 0 8.665338 0.763690 -1.745526 10 6 0 -1.503735 -0.182158 -0.113745 11 6 0 -0.863232 -1.543678 0.272812 12 6 0 -1.379950 0.813903 1.058771 13 6 0 -2.968526 -0.394379 -0.486963 14 6 0 -0.774306 -2.471409 -0.935550 15 6 0 0.493057 -1.361761 0.887440 16 6 0 -3.929556 -0.772181 0.443539 17 6 0 -3.407220 -0.214720 -1.795966 18 6 0 2.657874 -0.933088 1.062688 19 6 0 -5.260600 -0.967899 0.134773 20 6 0 -4.734064 -0.400682 -2.159106 21 6 0 -3.284848 2.422218 1.448314 22 6 0 2.398486 -1.180489 2.383473 23 6 0 -5.637344 -0.774459 -1.182090 24 6 0 3.955099 -0.572922 0.481199 25 6 0 -2.974928 3.596994 -0.248578 26 6 0 5.120987 -0.531463 1.253434 27 6 0 4.035274 -0.262112 -0.880165 28 6 0 6.332766 -0.187361 0.687105 29 6 0 5.242383 0.082623 -1.458118 30 6 0 6.399845 0.122208 -0.675544 31 6 0 7.649629 0.476273 -1.265677 32 1 0 -1.516943 -1.985102 1.025723 33 1 0 -0.337426 1.115222 1.143669 34 1 0 -1.704083 0.377425 1.998309 35 1 0 -0.100706 -2.048373 -1.676386 36 1 0 -1.755746 -2.607443 -1.386677 37 1 0 -0.394036 -3.445206 -0.632487 38 1 0 -1.025535 1.257955 -1.301457 39 1 0 -2.679309 0.072143 -2.539907 40 1 0 -5.971864 -1.256573 0.892902 41 1 0 -5.067173 -0.260435 -3.176399 42 1 0 -3.652495 1.968833 2.353554 43 1 0 3.073160 -1.159034 3.221763 44 1 0 -3.096755 4.356189 -1.002781 45 1 0 5.086800 -0.774498 2.305840 46 1 0 3.134876 -0.294346 -1.474964 47 1 0 7.228220 -0.159014 1.290633 48 1 0 5.295540 0.321900 -2.510305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432947 0.000000 3 F 8.723524 4.673610 0.000000 4 O 4.519323 4.240046 6.279673 0.000000 5 N 4.941443 3.369152 6.040333 2.975082 0.000000 6 N 2.557700 5.336986 8.666382 3.075521 4.857607 7 N 5.852730 4.487900 6.284603 2.841382 1.350186 8 N 7.008709 4.510413 5.880648 4.799402 2.183596 9 N 9.328719 12.822900 15.685231 9.473442 11.219015 10 C 3.787003 2.866015 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344647 2.384819 3.809203 12 C 3.543713 2.883677 6.361842 2.398170 1.445084 13 C 4.970029 2.361600 4.124055 2.411385 2.822668 14 C 3.954054 4.142349 6.359047 2.806517 4.993272 15 C 1.743381 4.157392 7.805366 2.977353 4.290326 16 C 5.209881 1.352077 3.580492 3.719776 3.282441 17 C 6.196921 3.606302 3.604982 2.741888 3.625094 18 C 2.533554 6.251073 9.921153 4.310606 5.663562 19 C 6.520475 2.334138 2.339984 4.850330 4.315287 20 C 7.351259 4.101291 2.349969 4.127215 4.584232 21 C 5.785973 3.398238 5.780929 4.212589 1.338929 22 C 1.710414 5.995828 10.105434 5.029556 5.790901 23 C 7.461953 3.583662 1.340135 4.976933 4.847348 24 C 3.971548 7.625164 11.066242 5.109819 6.664110 25 C 6.972327 4.996180 6.158302 4.057205 2.083937 26 C 4.692824 8.701701 12.365072 6.454029 7.743884 27 C 4.962941 8.058697 10.998890 4.864439 6.831441 28 C 6.063828 9.974494 13.459350 7.381832 8.795564 29 C 6.277196 9.416865 12.210310 6.034853 8.000897 30 C 6.748620 10.300138 13.393068 7.205212 8.914246 31 C 8.171460 11.688403 14.645475 8.433901 10.168912 32 H 2.788692 2.392695 6.060129 3.295889 4.033140 33 H 3.237584 3.871868 7.397298 2.524450 2.072525 34 H 3.184456 2.297188 6.429737 3.339471 2.055320 35 H 4.386366 4.975541 6.911474 2.509605 5.180919 36 H 4.820883 3.962342 5.426326 3.091385 5.112006 37 H 3.909496 4.669157 7.042550 3.830685 5.900342 38 H 5.131679 4.527003 6.303628 0.971611 2.522100 39 H 6.390380 4.478906 4.486604 2.329227 3.892929 40 H 6.938440 2.573651 2.603177 5.817622 4.982958 41 H 8.298652 5.180656 2.588989 4.749552 5.408947 42 H 5.648015 2.989274 5.847942 4.863724 2.123838 43 H 2.442647 6.799230 11.062433 6.058824 6.586189 44 H 7.925649 5.989540 6.567521 4.655827 3.121516 45 H 4.421968 8.665127 12.603656 6.929683 7.923597 46 H 4.891783 7.449607 10.080218 3.974440 6.227852 47 H 6.760982 10.823746 14.448501 8.406173 9.670252 48 H 7.097710 9.898801 12.326288 6.215527 8.357215 6 7 8 9 10 6 N 0.000000 7 N 5.203005 0.000000 8 N 7.027383 2.251544 0.000000 9 N 7.589320 10.923230 13.010416 0.000000 10 C 3.205654 2.955454 4.401858 10.342503 0.000000 11 C 2.479642 4.452608 5.824758 10.009559 1.553514 12 C 3.577020 2.420270 3.594024 10.429497 1.543455 13 C 4.635801 3.281384 4.147152 11.758907 1.526415 14 C 2.980562 5.376991 6.881282 10.011434 2.539311 15 C 1.295157 4.924448 6.455865 8.845124 2.526066 16 C 5.504946 4.074026 4.244990 12.875646 2.557988 17 C 5.433924 3.599438 4.518268 12.112246 2.540509 18 C 1.375761 6.063837 7.815609 6.845052 4.389405 19 C 6.826528 4.960364 4.705188 14.158590 3.846192 20 C 6.768726 4.566544 4.954247 13.456254 3.829658 21 C 6.082158 2.197309 1.320991 12.480316 3.520678 22 C 2.309284 6.452229 7.902153 7.752541 4.739208 23 C 7.344986 5.141132 5.021501 14.396182 4.310326 24 C 2.448338 6.836748 8.749028 5.378772 5.505045 25 C 6.508572 1.320317 1.352083 12.073287 4.057657 26 C 3.734358 7.966385 9.785471 4.820125 6.773339 27 C 2.820197 6.744421 8.839474 4.820644 5.592353 28 C 4.865043 8.864935 10.772570 3.501868 7.877317 29 C 4.201631 7.780604 9.917843 3.501867 6.883862 30 C 5.055762 8.785284 10.837158 2.586275 7.929365 31 C 6.448266 9.938331 12.015776 1.159537 9.249030 32 H 3.318588 4.917141 5.905611 10.904794 2.132878 33 H 3.016342 2.715062 4.196175 9.461542 2.150479 34 H 3.976357 3.295344 3.911194 11.031336 2.194093 35 H 2.727273 5.317012 7.084305 9.206302 2.809465 36 H 4.013090 5.451835 6.765815 10.958663 2.750613 37 H 3.219397 6.383859 7.831102 10.051165 3.485399 38 H 3.789182 2.023025 4.123973 9.713625 1.926982 39 H 5.191362 3.548497 4.891835 11.393432 2.707934 40 H 7.568424 5.763531 5.186953 15.009679 4.704454 41 H 7.498481 5.174028 5.593556 13.844786 4.699369 42 H 6.385561 3.221622 2.148508 13.037785 3.915547 43 H 3.348621 7.281473 8.626257 7.722906 5.746988 44 H 7.238770 2.096552 2.144189 12.320898 4.891287 45 H 4.094737 8.305813 9.959165 5.620099 7.045595 46 H 2.438408 6.058800 8.211800 5.637256 4.835515 47 H 5.828328 9.780684 11.619630 3.483525 8.844198 48 H 4.828216 7.978538 10.180903 3.483619 7.226874 11 12 13 14 15 11 C 0.000000 12 C 2.538290 0.000000 13 C 2.516030 2.524443 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875938 3.848034 2.482100 0.000000 16 C 3.166496 3.065071 1.390017 3.839904 4.483766 17 C 3.538057 3.649303 1.392199 3.572842 4.871194 18 C 3.659906 4.399547 5.860717 4.259019 2.213798 19 C 4.437051 4.368986 2.443172 4.851079 5.816030 20 C 4.712113 4.804168 2.431712 4.632999 6.126003 21 C 4.793157 2.523303 3.431993 5.994432 5.376397 22 C 3.901999 4.473143 6.136953 4.769591 2.429328 23 C 5.049810 5.066533 2.783928 5.156506 6.496899 24 C 4.919563 5.542528 6.993268 5.289490 3.573938 25 C 5.581900 3.463916 3.998490 6.491547 6.156842 26 C 6.147932 6.641542 8.275747 6.580997 4.716045 27 C 5.192989 5.851661 7.016076 5.293027 4.108644 28 C 7.334414 7.786312 9.377384 7.639396 5.959996 29 C 6.551299 7.122134 8.281890 6.557188 5.490354 30 C 7.511780 8.000719 9.384498 7.633014 6.287704 31 C 8.883466 9.330078 10.682212 8.930874 7.696155 32 H 1.090444 2.802550 2.631675 2.152811 2.108976 33 H 2.846859 1.088511 3.443913 4.168685 2.625032 34 H 2.715696 1.085498 2.893281 4.193789 3.014336 35 H 2.153030 4.160549 3.517786 1.086985 2.719778 36 H 2.163813 4.222209 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217735 2.427647 2.677465 3.755685 3.736349 39 H 3.717581 3.897310 2.125057 3.559868 4.885355 40 H 5.154131 5.039847 3.415765 5.642134 6.465779 41 H 5.587208 5.717210 3.413990 5.323394 6.974516 42 H 4.944412 2.859159 3.757809 6.230404 5.516154 43 H 4.933503 5.329278 7.130310 5.814515 3.485269 44 H 6.436162 4.443558 4.780210 7.212100 7.011036 45 H 6.334644 6.774737 8.534197 6.909319 4.843471 46 H 4.538768 5.294495 6.183661 4.506914 3.701288 47 H 8.271931 8.666078 10.353205 8.622267 6.853581 48 H 7.011177 7.585680 8.538253 6.864799 6.119087 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618419 6.743391 0.000000 19 C 1.380334 2.780297 7.972733 0.000000 20 C 2.749365 1.388152 8.081099 2.420921 0.000000 21 C 3.410191 4.182556 6.835403 4.137859 4.804421 22 C 6.631303 7.218493 1.368562 7.985202 8.492137 23 C 2.357799 2.379833 8.595047 1.383288 1.382094 24 C 7.887262 7.714761 1.466506 9.230662 9.083085 25 C 4.525486 4.136477 7.346395 5.119522 4.767188 26 C 9.089895 9.062532 2.502921 10.450800 10.429983 27 C 8.090172 7.498778 2.474292 9.377714 8.863193 28 C 10.281858 10.051553 3.768555 11.632732 11.428961 29 C 9.405927 8.661304 3.750443 10.674903 10.012715 30 C 10.428269 9.876608 4.258808 11.739290 11.244478 31 C 11.771049 11.091105 5.685526 13.066022 12.446812 32 H 2.762393 3.830056 4.305485 3.980384 4.796185 33 H 4.117750 4.453519 3.629594 5.440120 5.704096 34 H 2.948158 4.200933 4.649677 4.234558 5.202916 35 H 4.558821 3.782806 4.044273 5.574248 4.941246 36 H 3.382800 2.935985 5.318166 4.157755 3.786400 37 H 4.561009 4.568261 4.300989 5.514453 5.516841 38 H 3.949659 2.843543 4.894625 4.995294 4.152086 39 H 3.343195 1.079627 6.517262 3.859880 2.142566 40 H 2.146529 3.859128 8.637468 1.078883 3.402859 41 H 3.828839 2.159428 8.837345 3.391428 1.079591 42 H 3.352325 4.695379 7.064577 4.016639 5.210422 43 H 7.543621 8.250132 2.210231 8.889185 9.512182 44 H 5.393105 4.649596 8.084452 5.858513 5.161946 45 H 9.206674 9.449156 2.733178 10.574480 10.794668 46 H 7.335883 6.550450 2.659925 8.574902 7.899340 47 H 11.206672 11.074420 4.641036 12.568251 12.452121 48 H 9.748057 8.748502 4.615036 10.958655 10.061731 21 22 23 24 25 21 C 0.000000 22 C 6.793696 0.000000 23 C 4.761513 8.800719 0.000000 24 C 7.894492 2.531961 9.737664 0.000000 25 C 2.087006 7.656737 5.202836 8.120717 0.000000 26 C 8.911805 3.018316 11.033245 1.399057 9.211082 27 C 8.137053 3.764814 9.690883 1.398694 8.027113 28 C 9.994391 4.398015 12.129390 2.417510 10.091086 29 C 9.307778 4.943787 10.916925 2.418221 9.018758 30 C 10.178119 5.202449 12.081164 2.792498 10.007138 31 C 11.433077 6.605730 13.345972 4.219235 11.120009 32 H 4.767446 4.221549 4.828851 5.677500 5.908414 33 H 3.238572 3.780558 6.088446 4.659878 3.879944 34 H 2.642440 4.405283 5.187708 5.935581 4.126641 35 H 6.315750 4.845785 5.702767 4.825109 6.493840 36 H 5.972673 5.788599 4.297498 6.343657 6.424695 37 H 6.863905 4.692881 5.909927 5.329661 7.510058 38 H 3.744495 5.590049 5.041204 5.597919 3.221767 39 H 4.668559 7.182810 3.363090 7.318371 4.214516 40 H 4.589340 8.502373 2.156370 9.958990 5.817363 41 H 5.635715 9.353863 2.136957 9.740486 5.275356 42 H 1.077117 6.821547 4.895515 8.236608 3.143421 43 H 7.509644 1.076279 9.768045 2.938032 8.440524 44 H 3.127857 8.504069 5.728027 8.730806 1.077052 45 H 9.002158 2.719906 11.277097 2.156547 9.519793 46 H 7.558977 4.026792 8.790229 2.139380 7.346853 47 H 10.826459 5.056090 13.115482 3.397031 10.980937 48 H 9.680138 5.882105 11.067706 3.398027 9.178360 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799047 6.117861 8.060054 7.492226 8.367234 33 H 5.702446 5.011333 6.811508 6.242582 7.048860 34 H 6.925496 6.452507 8.162670 7.764482 8.537463 35 H 6.176644 4.575044 7.102043 5.756508 6.926057 36 H 7.653060 6.268417 8.693756 7.497691 8.629621 37 H 6.516293 5.460057 7.589779 6.700482 7.673664 38 H 6.892693 5.300933 7.758087 6.379087 7.537769 39 H 8.694733 6.924746 9.575931 7.995223 9.268732 40 H 11.122370 10.211540 12.352712 11.536034 12.546723 41 H 11.112852 9.387611 12.037052 10.457396 11.742793 42 H 9.188892 8.633415 10.350443 9.859285 10.659972 43 H 2.908910 4.307662 4.241895 5.305519 5.281800 44 H 9.823997 8.497622 10.602614 9.381467 10.402840 45 H 1.080645 3.393946 2.125433 3.863450 3.378878 46 H 3.383048 1.079603 3.861669 2.141023 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141658 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366974 3.319214 0.000000 34 H 9.907336 2.561734 1.772711 0.000000 35 H 8.161508 3.051414 4.244652 4.686011 0.000000 36 H 9.898739 2.502801 4.719377 4.513340 1.770776 37 H 8.971036 2.478404 4.894429 4.821807 1.768307 38 H 8.710384 4.021775 2.544112 3.481984 3.453649 39 H 10.415083 4.277508 4.487890 4.651845 3.448399 40 H 13.899903 4.516051 6.118430 4.701684 6.457452 41 H 12.880632 5.765106 6.551788 6.204421 5.487492 42 H 11.960961 4.685864 3.630725 2.540687 6.707725 43 H 6.614788 5.155001 4.595956 5.165230 5.903915 44 H 11.428369 6.842704 4.767075 5.174614 7.102708 45 H 4.570367 6.834741 5.860368 6.894751 6.662664 46 H 4.584829 5.545405 4.571761 5.994199 3.685942 47 H 2.667563 8.937710 7.673608 8.976336 8.129331 48 H 2.667334 8.014717 6.761005 8.326188 5.952570 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934689 4.792290 0.000000 39 H 3.059917 4.607871 2.382200 0.000000 40 H 4.979657 6.182968 5.966929 4.938683 0.000000 41 H 4.435888 6.201005 4.706990 2.493517 4.286020 42 H 6.207198 6.988979 4.556904 5.337649 4.232757 43 H 6.830370 5.665976 6.565110 8.234291 9.340534 44 H 7.101961 8.264597 3.738744 4.570565 6.585056 45 H 7.988417 6.768013 7.382690 9.192960 11.158981 46 H 5.410766 4.805299 4.443958 5.922260 9.458614 47 H 9.688882 8.520342 8.766482 10.624763 13.251605 48 H 7.717786 7.077328 6.503346 7.978814 11.875513 41 42 43 44 45 41 H 0.000000 42 H 6.127915 0.000000 43 H 10.392738 7.468051 0.000000 44 H 5.469953 4.156116 9.291518 0.000000 45 H 11.550861 9.159881 2.245335 10.209872 0.000000 46 H 8.376732 8.114674 4.776059 7.789971 4.281943 47 H 13.082100 11.137661 4.689757 11.500082 2.448498 48 H 10.400415 10.316824 6.323666 9.432854 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900267 0.0620535 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5094303518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4696131856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 808 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 808 238. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000594 -0.000003281 -0.000002072 2 9 0.000000365 -0.000003361 -0.000000849 3 9 0.000000166 -0.000000033 -0.000000502 4 8 -0.000000215 0.000001335 0.000000644 5 7 -0.000000605 -0.000001647 0.000002966 6 7 0.000000294 0.000000224 -0.000001377 7 7 -0.000000803 -0.000000302 0.000003832 8 7 -0.000001008 -0.000002307 0.000005230 9 7 -0.000000411 0.000004907 0.000000381 10 6 0.000000083 -0.000000316 -0.000000011 11 6 0.000000407 -0.000000524 -0.000001793 12 6 -0.000000138 -0.000001768 0.000001387 13 6 0.000000001 -0.000000210 -0.000000257 14 6 0.000000655 0.000000951 -0.000003190 15 6 0.000000553 -0.000001043 -0.000001715 16 6 0.000000186 -0.000001812 -0.000000422 17 6 -0.000000107 0.000001398 0.000000188 18 6 0.000000164 -0.000000731 -0.000001438 19 6 0.000000363 -0.000001741 -0.000000626 20 6 -0.000000120 0.000001466 0.000000037 21 6 -0.000000627 -0.000002960 0.000003669 22 6 0.000000555 -0.000002463 -0.000001528 23 6 0.000000035 -0.000000078 -0.000000575 24 6 0.000000298 0.000000539 -0.000000924 25 6 -0.000001103 -0.000000538 0.000005270 26 6 0.000000302 -0.000000146 -0.000001003 27 6 -0.000000017 0.000002381 -0.000000762 28 6 0.000000024 0.000000959 -0.000000619 29 6 -0.000000131 0.000003467 -0.000000158 30 6 -0.000000088 0.000002850 -0.000000404 31 6 -0.000000389 0.000003890 0.000000161 32 1 0.000000679 -0.000001827 -0.000002387 33 1 -0.000000251 -0.000001638 0.000001693 34 1 0.000000019 -0.000003226 0.000000731 35 1 0.000000423 0.000002199 -0.000002591 36 1 0.000000644 0.000001339 -0.000003178 37 1 0.000000926 0.000000737 -0.000004437 38 1 -0.000000551 0.000001423 0.000001929 39 1 -0.000000273 0.000002599 0.000000483 40 1 0.000000399 -0.000002978 -0.000001017 41 1 -0.000000239 0.000002740 0.000000235 42 1 -0.000000395 -0.000004178 0.000003020 43 1 0.000000604 -0.000003380 -0.000001691 44 1 -0.000001396 0.000000438 0.000006190 45 1 0.000000412 -0.000001558 -0.000001376 46 1 -0.000000073 0.000002873 -0.000000523 47 1 0.000000140 0.000000431 -0.000000706 48 1 -0.000000351 0.000004901 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001834 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 0.000000047 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= 6.32D-11 DEPred=-1.29D-11 R=-4.90D+00 Trust test=-4.90D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00108 0.00235 0.00335 0.00361 0.00620 Eigenvalues --- 0.00825 0.01006 0.01344 0.01471 0.01609 Eigenvalues --- 0.01773 0.01870 0.01967 0.02121 0.02128 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02236 Eigenvalues --- 0.02242 0.02247 0.02258 0.02283 0.02286 Eigenvalues --- 0.02305 0.02316 0.02321 0.02335 0.02521 Eigenvalues --- 0.02565 0.02650 0.03299 0.03639 0.04065 Eigenvalues --- 0.04962 0.05241 0.05487 0.05584 0.05671 Eigenvalues --- 0.05727 0.05761 0.06020 0.06547 0.06654 Eigenvalues --- 0.07779 0.08295 0.08660 0.09385 0.12491 Eigenvalues --- 0.14888 0.15380 0.15541 0.15943 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16029 0.16058 0.16098 0.16541 0.17515 Eigenvalues --- 0.18176 0.20153 0.20470 0.21967 0.22160 Eigenvalues --- 0.22858 0.22915 0.23121 0.24032 0.24084 Eigenvalues --- 0.24304 0.24737 0.24754 0.24979 0.25064 Eigenvalues --- 0.25251 0.25912 0.26915 0.27195 0.27790 Eigenvalues --- 0.28683 0.29451 0.30000 0.30675 0.32138 Eigenvalues --- 0.33358 0.34178 0.34405 0.34904 0.34995 Eigenvalues --- 0.35054 0.35231 0.35378 0.35501 0.35817 Eigenvalues --- 0.35935 0.35947 0.35981 0.36042 0.36080 Eigenvalues --- 0.36147 0.36375 0.36514 0.36571 0.37027 Eigenvalues --- 0.37702 0.41634 0.42555 0.43058 0.43491 Eigenvalues --- 0.43876 0.45107 0.45637 0.46327 0.46926 Eigenvalues --- 0.47227 0.47457 0.47988 0.48227 0.48422 Eigenvalues --- 0.48738 0.49880 0.50155 0.51296 0.52772 Eigenvalues --- 0.53569 0.53861 0.56104 0.57436 0.61694 Eigenvalues --- 0.65456 0.66755 1.28441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.54017106D-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: 0.39081 0.60919 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003070 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 3.29451 -0.00000 -0.00000 0.00000 -0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 -0.00000 -0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 -0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 -0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 -0.00000 0.00000 0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83483 -0.00000 0.00000 -0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 -0.00000 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-0.00000 -0.00000 -0.00000 3.13805 D97 3.13970 -0.00000 -0.00000 0.00000 -0.00000 3.13970 D98 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D102 0.00772 -0.00000 -0.00000 -0.00000 -0.00000 0.00772 D103 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D104 -3.13359 -0.00000 -0.00000 0.00000 -0.00000 -3.13359 D105 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 -0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 -0.00000 0.00000 -0.00175 D110 -3.14035 -0.00000 -0.00000 0.00000 -0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 -0.00000 0.00000 3.13432 D112 -0.00428 0.00000 0.00000 -0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 -0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D119 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 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 0.000031 0.000004 NO Predicted change in Energy=-2.040210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565466 2.600277 2 9 0 -3.557371 -0.953299 1.730697 3 9 0 -6.923472 -0.956978 -1.511522 4 8 0 -0.782677 0.321555 -1.211040 5 7 0 -2.189108 1.986013 0.814459 6 7 0 1.564803 -1.041873 0.234386 7 7 0 -1.981120 2.728938 -0.293605 8 7 0 -3.804572 3.455143 0.809618 9 7 0 8.665352 0.763657 -1.745527 10 6 0 -1.503736 -0.182153 -0.113745 11 6 0 -0.863230 -1.543673 0.272804 12 6 0 -1.379956 0.813900 1.058778 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774301 -2.471397 -0.935564 15 6 0 0.493059 -1.361755 0.887433 16 6 0 -3.929557 -0.772188 0.443534 17 6 0 -3.407222 -0.214707 -1.795967 18 6 0 2.657875 -0.933082 1.062683 19 6 0 -5.260600 -0.967907 0.134766 20 6 0 -4.734065 -0.400669 -2.159108 21 6 0 -3.284857 2.422209 1.448335 22 6 0 2.398485 -1.180478 2.383469 23 6 0 -5.637344 -0.774457 -1.182096 24 6 0 3.955103 -0.572921 0.481196 25 6 0 -2.974945 3.596994 -0.248552 26 6 0 5.120980 -0.531412 1.253443 27 6 0 4.035292 -0.262168 -0.880181 28 6 0 6.332762 -0.187319 0.687115 29 6 0 5.242403 0.082558 -1.458134 30 6 0 6.399854 0.122192 -0.675546 31 6 0 7.649642 0.476248 -1.265678 32 1 0 -1.516939 -1.985104 1.025712 33 1 0 -0.337433 1.115222 1.143679 34 1 0 -1.704089 0.377415 1.998312 35 1 0 -0.100702 -2.048355 -1.676397 36 1 0 -1.755740 -2.607431 -1.386692 37 1 0 -0.394029 -3.445195 -0.632507 38 1 0 -1.025542 1.257969 -1.301448 39 1 0 -2.679311 0.072164 -2.539905 40 1 0 -5.971864 -1.256589 0.892892 41 1 0 -5.067174 -0.260416 -3.176401 42 1 0 -3.652500 1.968820 2.353574 43 1 0 3.073158 -1.159023 3.221760 44 1 0 -3.096775 4.356193 -1.002751 45 1 0 5.086783 -0.774399 2.305860 46 1 0 3.134901 -0.294440 -1.474990 47 1 0 7.228207 -0.158932 1.290653 48 1 0 5.295571 0.321789 -2.510331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432943 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519316 4.240047 6.279673 0.000000 5 N 4.941430 3.369153 6.040330 2.975083 0.000000 6 N 2.557700 5.336990 8.666384 3.075525 4.857615 7 N 5.852719 4.487899 6.284596 2.841382 1.350186 8 N 7.008695 4.510417 5.880650 4.799405 2.183596 9 N 9.328720 12.822911 15.685241 9.473458 11.219046 10 C 3.786996 2.866016 5.650457 1.406309 2.456062 11 C 2.829774 3.119678 6.344649 2.384818 3.809203 12 C 3.543701 2.883679 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142348 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290326 16 C 5.209877 1.352076 3.580492 3.719777 3.282441 17 C 6.196917 3.606302 3.604982 2.741888 3.625092 18 C 2.533555 6.251075 9.921155 4.310607 5.663566 19 C 6.520472 2.334137 2.339984 4.850330 4.315286 20 C 7.351256 4.101291 2.349969 4.127215 4.584230 21 C 5.785959 3.398242 5.780933 4.212592 1.338929 22 C 1.710414 5.995827 10.105433 5.029552 5.790895 23 C 7.461951 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625169 11.066246 5.109825 6.664123 25 C 6.972315 4.996180 6.158297 4.057206 2.083937 26 C 4.692824 8.701698 12.365070 6.454022 7.743870 27 C 4.962943 8.058714 10.998902 4.864466 6.831491 28 C 6.063828 9.974494 13.459351 7.381831 8.795559 29 C 6.277197 9.416882 12.210324 6.034880 8.000949 30 C 6.748620 10.300147 13.393076 7.205225 8.914271 31 C 8.171460 11.688414 14.645485 8.433915 10.168941 32 H 2.788692 2.392694 6.060132 3.295888 4.033139 33 H 3.237570 3.871869 7.397298 2.524451 2.072525 34 H 3.184445 2.297188 6.429735 3.339470 2.055320 35 H 4.386370 4.975540 6.911475 2.509605 5.180920 36 H 4.820886 3.962340 5.426327 3.091385 5.112005 37 H 3.909504 4.669155 7.042551 3.830685 5.900342 38 H 5.131670 4.527004 6.303626 0.971611 2.522101 39 H 6.390376 4.478907 4.486604 2.329226 3.892926 40 H 6.938439 2.573651 2.603177 5.817622 4.982958 41 H 8.298650 5.180656 2.588989 4.749552 5.408944 42 H 5.648002 2.989282 5.847950 4.863727 2.123838 43 H 2.442647 6.799229 11.062432 6.058820 6.586182 44 H 7.925637 5.989540 6.567515 4.655828 3.121516 45 H 4.421967 8.665116 12.603649 6.929666 7.923556 46 H 4.891786 7.449633 10.080236 3.974486 6.227930 47 H 6.760980 10.823741 14.448498 8.406165 9.670231 48 H 7.097711 9.898825 12.326308 6.215565 8.357289 6 7 8 9 10 6 N 0.000000 7 N 5.203015 0.000000 8 N 7.027392 2.251544 0.000000 9 N 7.589321 10.923268 13.010453 0.000000 10 C 3.205659 2.955452 4.401860 10.342516 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577027 2.420270 3.594024 10.429520 1.543455 13 C 4.635805 3.281380 4.147155 11.758919 1.526415 14 C 2.980559 5.376989 6.881285 10.011428 2.539311 15 C 1.295157 4.924448 6.455866 8.845125 2.526066 16 C 5.504949 4.074023 4.244993 12.875657 2.557989 17 C 5.433927 3.599431 4.518270 12.112258 2.540509 18 C 1.375761 6.063843 7.815612 6.845053 4.389407 19 C 6.826531 4.960359 4.705190 14.158601 3.846192 20 C 6.768729 4.566536 4.954249 13.456266 3.829658 21 C 6.082166 2.197309 1.320991 12.480347 3.520680 22 C 2.309284 6.452224 7.902146 7.752542 4.739205 23 C 7.344989 5.141126 5.021504 14.396193 4.310326 24 C 2.448338 6.836763 8.749041 5.378772 5.505050 25 C 6.508581 1.320317 1.352083 12.073328 4.057657 26 C 3.734360 7.966371 9.785453 4.820125 6.773334 27 C 2.820197 6.744479 8.839530 4.820643 5.592375 28 C 4.865044 8.864931 10.772562 3.501868 7.877316 29 C 4.201632 7.780665 9.917903 3.501867 6.883884 30 C 5.055763 8.785314 10.837186 2.586275 7.929375 31 C 6.448267 9.938366 12.015810 1.159537 9.249042 32 H 3.318587 4.917139 5.905612 10.904794 2.132878 33 H 3.016352 2.715064 4.196174 9.461568 2.150479 34 H 3.976364 3.295344 3.911193 11.031357 2.194093 35 H 2.727270 5.317012 7.084308 9.206297 2.809466 36 H 4.013088 5.451832 6.765818 10.958658 2.750613 37 H 3.219391 6.383857 7.831104 10.051151 3.485399 38 H 3.789188 2.023024 4.123976 9.713650 1.926982 39 H 5.191365 3.548490 4.891837 11.393445 2.707934 40 H 7.568427 5.763527 5.186956 15.009689 4.704455 41 H 7.498484 5.174020 5.593558 13.844797 4.699369 42 H 6.385568 3.221622 2.148508 13.037812 3.915550 43 H 3.348621 7.281467 8.626247 7.722906 5.746985 44 H 7.238780 2.096552 2.144189 12.320944 4.891287 45 H 4.094740 8.305772 9.959115 5.620099 7.045580 46 H 2.438407 6.058891 8.211888 5.637256 4.835551 47 H 5.828330 9.780663 11.619602 3.483525 8.844191 48 H 4.828216 7.978626 10.180990 3.483619 7.226905 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399551 5.860718 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431997 5.994435 5.376397 22 C 3.901999 4.473138 6.136951 4.769593 2.429328 23 C 5.049812 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542538 6.993273 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156843 26 C 6.147934 6.641531 8.275743 6.581006 4.716046 27 C 5.192990 5.851700 7.016094 5.293009 4.108645 28 C 7.334415 7.786308 9.377383 7.639401 5.959997 29 C 6.551300 7.122173 8.281909 6.557172 5.490354 30 C 7.511782 8.000737 9.384507 7.633009 6.287705 31 C 8.883467 9.330099 10.682223 8.930868 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846860 1.088511 3.443914 4.168686 2.625033 34 H 2.715695 1.085498 2.893279 4.193789 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717582 3.897309 2.125057 3.559870 4.885355 40 H 5.154131 5.039847 3.415765 5.642133 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757815 6.230408 5.516154 43 H 4.933502 5.329272 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011037 45 H 6.334647 6.774705 8.534185 6.909338 4.843473 46 H 4.538769 5.294557 6.183690 4.506882 3.701288 47 H 8.271933 8.666063 10.353200 8.622278 6.853582 48 H 7.011178 7.585735 8.538279 6.864774 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182558 6.835406 4.137864 4.804424 22 C 6.631301 7.218492 1.368562 7.985201 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714765 1.466507 9.230667 9.083089 25 C 4.525486 4.136475 7.346400 5.119520 4.767184 26 C 9.089892 9.062529 2.502921 10.450798 10.429981 27 C 8.090189 7.498795 2.474292 9.377729 8.863208 28 C 10.281858 10.051554 3.768555 11.632732 11.428961 29 C 9.405944 8.661323 3.750443 10.674919 10.012731 30 C 10.428279 9.876618 4.258809 11.739298 11.244487 31 C 11.771060 11.091116 5.685526 13.066032 12.446822 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629599 5.440120 5.704095 34 H 2.948157 4.200931 4.649682 4.234556 5.202914 35 H 4.558820 3.782808 4.044272 5.574247 4.941248 36 H 3.382798 2.935987 5.318166 4.157754 3.786402 37 H 4.561008 4.568262 4.300988 5.514452 5.516843 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352333 4.695385 7.064579 4.016648 5.210429 43 H 7.543620 8.250129 2.210231 8.889184 9.512180 44 H 5.393103 4.649591 8.084457 5.858509 5.161940 45 H 9.206664 9.449146 2.733178 10.574471 10.794659 46 H 7.335908 6.550477 2.659925 8.574924 7.899362 47 H 11.206667 11.074416 4.641036 12.568247 12.452118 48 H 9.748081 8.748528 4.615037 10.958677 10.061754 21 22 23 24 25 21 C 0.000000 22 C 6.793689 0.000000 23 C 4.761517 8.800719 0.000000 24 C 7.894503 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202832 8.120732 0.000000 26 C 8.911787 3.018315 11.033243 1.399057 9.211065 27 C 8.137103 3.764816 9.690897 1.398694 8.027173 28 C 9.994383 4.398013 12.129391 2.417511 10.091080 29 C 9.307830 4.943788 10.916940 2.418221 9.018822 30 C 10.178143 5.202450 12.081172 2.792498 10.007169 31 C 11.433105 6.605730 13.345982 4.219235 11.120047 32 H 4.767447 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780551 6.088446 4.659890 3.879944 34 H 2.642439 4.405280 5.187707 5.935590 4.126641 35 H 6.315753 4.845787 5.702767 4.825107 6.493842 36 H 5.972676 5.788600 4.297499 6.343655 6.424695 37 H 6.863907 4.692886 5.909928 5.329656 7.510058 38 H 3.744498 5.590044 5.041202 5.597928 3.221769 39 H 4.668560 7.182808 3.363090 7.318376 4.214513 40 H 4.589344 8.502373 2.156370 9.958994 5.817361 41 H 5.635718 9.353861 2.136957 9.740490 5.275351 42 H 1.077117 6.821538 4.895523 8.236617 3.143421 43 H 7.509635 1.076279 9.768044 2.938032 8.440516 44 H 3.127857 8.504063 5.728022 8.730821 1.077052 45 H 9.002112 2.719903 11.277090 2.156547 9.519746 46 H 7.559055 4.026795 8.790250 2.139380 7.346947 47 H 10.826434 5.056088 13.115478 3.397032 10.980913 48 H 9.680213 5.882107 11.067727 3.398028 9.178455 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702432 5.011381 6.811503 6.242628 7.048882 34 H 6.925486 6.452541 8.162667 7.764516 8.537479 35 H 6.176653 4.575026 7.102049 5.756492 6.926052 36 H 7.653068 6.268402 8.693762 7.497677 8.629617 37 H 6.516307 5.460026 7.589787 6.700452 7.673653 38 H 6.892684 5.300974 7.758085 6.379129 7.537789 39 H 8.694730 6.924763 9.575931 7.995242 9.268742 40 H 11.122368 10.211554 12.352713 11.536049 12.546731 41 H 11.112850 9.387625 12.037053 10.457411 11.742802 42 H 9.188873 8.633459 10.350434 9.859331 10.659992 43 H 2.908907 4.307664 4.241893 5.305521 5.281800 44 H 9.823980 8.497685 10.602609 9.381536 10.402874 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366998 3.319213 0.000000 34 H 9.907355 2.561732 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513339 1.770776 37 H 8.971023 2.478403 4.894430 4.821806 1.768307 38 H 8.710407 4.021775 2.544114 3.481984 3.453649 39 H 10.415095 4.277510 4.487890 4.651844 3.448401 40 H 13.899913 4.516053 6.118431 4.701684 6.457452 41 H 12.880642 5.765108 6.551787 6.204420 5.487494 42 H 11.960985 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155000 4.595949 5.165226 5.903917 44 H 11.428411 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834745 5.860329 6.894723 6.662682 46 H 4.584829 5.545402 4.571836 5.994251 3.685907 47 H 2.667563 8.937711 7.673590 8.976322 8.129343 48 H 2.667334 8.014715 6.761069 8.326235 5.952544 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059920 4.607873 2.382196 0.000000 40 H 4.979656 6.182967 5.966928 4.938683 0.000000 41 H 4.435891 6.201008 4.706987 2.493517 4.286020 42 H 6.207202 6.988982 4.556907 5.337653 4.232766 43 H 6.830372 5.665981 6.565105 8.234288 9.340534 44 H 7.101960 8.264597 3.738745 4.570561 6.585053 45 H 7.988434 6.768046 7.382663 9.192950 11.158973 46 H 5.410739 4.805245 4.444028 5.922289 9.458635 47 H 9.688893 8.520361 8.766469 10.624759 13.251602 48 H 7.717764 7.077283 6.503407 7.978842 11.875533 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.392736 7.468040 0.000000 44 H 5.469945 4.156116 9.291511 0.000000 45 H 11.550853 9.159836 2.245327 10.209824 0.000000 46 H 8.376753 8.114744 4.776063 7.790069 4.281943 47 H 13.082097 11.137635 4.689753 11.500057 2.448498 48 H 10.400437 10.316891 6.323668 9.432957 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900273 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089173655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691002041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 3395 3106. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1457 485. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 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 0.000000656 -0.000003262 -0.000002022 2 9 0.000000407 -0.000003374 -0.000000826 3 9 0.000000126 -0.000000038 -0.000000535 4 8 -0.000000225 0.000001383 0.000000623 5 7 -0.000000452 -0.000001794 0.000002927 6 7 0.000000341 0.000000149 -0.000001386 7 7 -0.000000890 -0.000000203 0.000003992 8 7 -0.000000954 -0.000002145 0.000004974 9 7 -0.000000409 0.000004902 0.000000388 10 6 0.000000019 -0.000000298 0.000000022 11 6 0.000000455 -0.000000623 -0.000001847 12 6 -0.000000193 -0.000001795 0.000001342 13 6 0.000000048 -0.000000233 -0.000000134 14 6 0.000000621 0.000001010 -0.000003097 15 6 0.000000439 -0.000001050 -0.000001736 16 6 0.000000224 -0.000001770 -0.000000536 17 6 -0.000000130 0.000001383 0.000000133 18 6 0.000000330 -0.000000636 -0.000001348 19 6 0.000000271 -0.000001742 -0.000000709 20 6 -0.000000110 0.000001473 0.000000018 21 6 -0.000000624 -0.000002920 0.000003672 22 6 0.000000552 -0.000002476 -0.000001679 23 6 0.000000106 -0.000000096 -0.000000406 24 6 0.000000155 0.000000518 -0.000000987 25 6 -0.000001183 -0.000000551 0.000005261 26 6 0.000000247 -0.000000165 -0.000001045 27 6 -0.000000031 0.000002369 -0.000000557 28 6 0.000000094 0.000000946 -0.000000673 29 6 -0.000000205 0.000003503 -0.000000223 30 6 -0.000000128 0.000002789 -0.000000239 31 6 -0.000000260 0.000003957 0.000000080 32 1 0.000000646 -0.000001827 -0.000002386 33 1 -0.000000259 -0.000001638 0.000001651 34 1 0.000000033 -0.000003191 0.000000797 35 1 0.000000437 0.000002211 -0.000002604 36 1 0.000000617 0.000001328 -0.000003200 37 1 0.000000938 0.000000722 -0.000004437 38 1 -0.000000518 0.000001426 0.000001908 39 1 -0.000000273 0.000002594 0.000000464 40 1 0.000000422 -0.000002969 -0.000001022 41 1 -0.000000229 0.000002737 0.000000234 42 1 -0.000000420 -0.000004255 0.000003120 43 1 0.000000592 -0.000003402 -0.000001693 44 1 -0.000001402 0.000000399 0.000006241 45 1 0.000000406 -0.000001587 -0.000001347 46 1 -0.000000070 0.000002903 -0.000000538 47 1 0.000000127 0.000000407 -0.000000725 48 1 -0.000000343 0.000004930 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000015 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= -6.50D-11 DEPred=-2.04D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00101 0.00252 0.00342 0.00353 0.00633 Eigenvalues --- 0.00827 0.01008 0.01343 0.01477 0.01609 Eigenvalues --- 0.01781 0.01871 0.01967 0.02121 0.02129 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02235 Eigenvalues --- 0.02242 0.02246 0.02258 0.02284 0.02287 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02522 Eigenvalues --- 0.02565 0.02651 0.03296 0.03647 0.04051 Eigenvalues --- 0.04962 0.05237 0.05488 0.05573 0.05670 Eigenvalues --- 0.05721 0.05762 0.06026 0.06552 0.06654 Eigenvalues --- 0.07791 0.08285 0.08661 0.09353 0.12520 Eigenvalues --- 0.14861 0.15386 0.15549 0.15958 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16029 0.16059 0.16098 0.16587 0.17514 Eigenvalues --- 0.18123 0.20115 0.20455 0.21938 0.22132 Eigenvalues --- 0.22777 0.22862 0.23123 0.24007 0.24076 Eigenvalues --- 0.24316 0.24726 0.24756 0.24980 0.25070 Eigenvalues --- 0.25251 0.25912 0.26903 0.27205 0.27711 Eigenvalues --- 0.28658 0.29465 0.29977 0.30584 0.32024 Eigenvalues --- 0.33362 0.34209 0.34355 0.34920 0.34997 Eigenvalues --- 0.35053 0.35240 0.35385 0.35514 0.35829 Eigenvalues --- 0.35937 0.35945 0.35976 0.36037 0.36081 Eigenvalues --- 0.36148 0.36355 0.36515 0.36577 0.37033 Eigenvalues --- 0.37639 0.41642 0.42536 0.43060 0.43465 Eigenvalues --- 0.43811 0.45046 0.45538 0.46349 0.46994 Eigenvalues --- 0.47251 0.47469 0.48053 0.48226 0.48446 Eigenvalues --- 0.48711 0.49943 0.50214 0.51280 0.52652 Eigenvalues --- 0.53584 0.53869 0.56127 0.57432 0.61565 Eigenvalues --- 0.65444 0.66691 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.68603792D-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: 0.74516 0.25484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 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 3.29451 -0.00000 0.00000 -0.00000 -0.00000 3.29451 R2 3.23221 0.00000 0.00000 0.00000 0.00000 3.23221 R3 2.55505 0.00000 0.00000 -0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 0.00000 0.00000 -0.00000 0.00000 2.65754 R6 1.83608 -0.00000 -0.00000 0.00000 -0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 -0.00000 0.00000 -0.00000 2.49504 R13 2.49631 0.00000 0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 -0.00000 0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 0.00000 2.88376 R20 2.83483 0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R23 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 0.00000 -0.00000 0.00000 2.63088 R26 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05688 0.00000 0.00000 -0.00000 0.00000 2.05688 R29 2.60845 -0.00000 0.00000 -0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 0.00000 -0.00000 2.62323 R31 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 -0.00000 -0.00000 0.00000 -0.00000 2.58621 R33 2.77130 -0.00000 -0.00000 0.00000 -0.00000 2.77130 R34 2.61404 -0.00000 -0.00000 0.00000 -0.00000 2.61404 R35 2.03879 -0.00000 -0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03387 -0.00000 0.00000 -0.00000 0.00000 2.03387 R40 2.64383 0.00000 -0.00000 0.00000 -0.00000 2.64383 R41 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R42 2.03533 -0.00000 -0.00000 -0.00000 -0.00000 2.03533 R43 2.60997 -0.00000 0.00000 -0.00000 0.00000 2.60997 R44 2.04212 0.00000 0.00000 -0.00000 0.00000 2.04212 R45 2.61164 0.00000 0.00000 -0.00000 -0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 0.00000 2.04015 R47 2.64369 -0.00000 -0.00000 0.00000 -0.00000 2.64369 R48 2.04133 -0.00000 -0.00000 -0.00000 -0.00000 2.04133 R49 2.64137 0.00000 0.00000 -0.00000 0.00000 2.64137 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 0.00000 -0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 0.00000 1.56019 A2 1.86465 -0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 0.00000 -0.00000 0.00000 0.00000 2.09301 A4 1.91275 -0.00000 -0.00000 -0.00000 -0.00000 1.91275 A5 2.26847 0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 0.00000 0.00000 -0.00000 0.00000 1.79036 A8 1.79163 -0.00000 0.00000 -0.00000 0.00000 1.79163 A9 1.87199 -0.00000 0.00000 -0.00000 0.00000 1.87199 A10 1.89704 -0.00000 -0.00000 0.00000 0.00000 1.89704 A11 1.92949 0.00000 -0.00000 0.00000 -0.00000 1.92949 A12 1.92143 0.00000 0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 -0.00000 0.00000 -0.00000 1.91202 A14 1.93096 -0.00000 0.00000 -0.00000 0.00000 1.93096 A15 1.93885 -0.00000 -0.00000 0.00000 -0.00000 1.93885 A16 1.94811 0.00000 0.00000 -0.00000 -0.00000 1.94811 A17 1.85399 0.00000 -0.00000 0.00000 0.00000 1.85399 A18 1.92353 -0.00000 -0.00000 -0.00000 -0.00000 1.92353 A19 1.91300 0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 0.00000 0.00000 1.88410 A21 1.92847 -0.00000 -0.00000 -0.00000 -0.00000 1.92847 A22 1.90174 0.00000 -0.00000 0.00000 0.00000 1.90174 A23 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A24 1.89094 0.00000 -0.00000 0.00000 -0.00000 1.89094 A25 1.95420 0.00000 0.00000 -0.00000 -0.00000 1.95420 A26 1.90688 -0.00000 0.00000 -0.00000 0.00000 1.90688 A27 2.13836 -0.00000 -0.00000 0.00000 0.00000 2.13836 A28 2.11103 0.00000 0.00000 -0.00000 -0.00000 2.11103 A29 2.03379 -0.00000 -0.00000 0.00000 0.00000 2.03379 A30 1.91685 -0.00000 -0.00000 -0.00000 -0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 0.00000 -0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 -0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 -0.00000 0.00000 -0.00000 1.89498 A36 1.98683 -0.00000 -0.00000 0.00000 -0.00000 1.98683 A37 2.11719 0.00000 0.00000 -0.00000 0.00000 2.11719 A38 2.17915 0.00000 -0.00000 -0.00000 -0.00000 2.17915 A39 2.07530 0.00000 -0.00000 0.00000 -0.00000 2.07530 A40 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 A41 2.15975 -0.00000 0.00000 -0.00000 -0.00000 2.15975 A42 2.12924 -0.00000 -0.00000 0.00000 0.00000 2.12924 A43 2.05978 0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 0.00000 0.00000 -0.00000 0.00000 2.09414 A45 2.00002 0.00000 0.00000 0.00000 0.00000 2.00002 A46 2.07545 -0.00000 -0.00000 -0.00000 -0.00000 2.07545 A47 2.20772 0.00000 0.00000 0.00000 0.00000 2.20772 A48 2.04401 0.00000 -0.00000 0.00000 0.00000 2.04401 A49 2.11352 -0.00000 -0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06689 0.00000 0.00000 -0.00000 -0.00000 2.06689 A52 2.12237 -0.00000 -0.00000 0.00000 -0.00000 2.12237 A53 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A54 1.92603 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.002271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565468 2.600279 2 9 0 -3.557372 -0.953295 1.730698 3 9 0 -6.923472 -0.956978 -1.511521 4 8 0 -0.782676 0.321551 -1.211041 5 7 0 -2.189105 1.986014 0.814456 6 7 0 1.564803 -1.041874 0.234388 7 7 0 -1.981117 2.728937 -0.293609 8 7 0 -3.804569 3.455145 0.809612 9 7 0 8.665348 0.763665 -1.745528 10 6 0 -1.503736 -0.182155 -0.113745 11 6 0 -0.863230 -1.543674 0.272807 12 6 0 -1.379955 0.813900 1.058777 13 6 0 -2.968527 -0.394377 -0.486965 14 6 0 -0.774302 -2.471400 -0.935560 15 6 0 0.493059 -1.361757 0.887435 16 6 0 -3.929557 -0.772186 0.443535 17 6 0 -3.407221 -0.214711 -1.795967 18 6 0 2.657875 -0.933084 1.062684 19 6 0 -5.260601 -0.967905 0.134767 20 6 0 -4.734064 -0.400672 -2.159108 21 6 0 -3.284854 2.422212 1.448330 22 6 0 2.398485 -1.180481 2.383470 23 6 0 -5.637344 -0.774458 -1.182096 24 6 0 3.955102 -0.572921 0.481197 25 6 0 -2.974941 3.596994 -0.248559 26 6 0 5.120982 -0.531425 1.253441 27 6 0 4.035287 -0.262154 -0.880177 28 6 0 6.332763 -0.187330 0.687112 29 6 0 5.242398 0.082574 -1.458130 30 6 0 6.399852 0.122196 -0.675546 31 6 0 7.649638 0.476254 -1.265679 32 1 0 -1.516940 -1.985104 1.025716 33 1 0 -0.337432 1.115222 1.143678 34 1 0 -1.704088 0.377417 1.998311 35 1 0 -0.100702 -2.048360 -1.676394 36 1 0 -1.755742 -2.607434 -1.386688 37 1 0 -0.394030 -3.445198 -0.632501 38 1 0 -1.025541 1.257965 -1.301450 39 1 0 -2.679310 0.072159 -2.539906 40 1 0 -5.971865 -1.256585 0.892893 41 1 0 -5.067173 -0.260420 -3.176401 42 1 0 -3.652498 1.968824 2.353570 43 1 0 3.073159 -1.159025 3.221761 44 1 0 -3.096770 4.356192 -1.002758 45 1 0 5.086788 -0.774424 2.305855 46 1 0 3.134894 -0.294416 -1.474984 47 1 0 7.228211 -0.158953 1.290647 48 1 0 5.295562 0.321817 -2.510325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432945 0.000000 3 F 8.723524 4.673610 0.000000 4 O 4.519318 4.240047 6.279673 0.000000 5 N 4.941433 3.369153 6.040331 2.975082 0.000000 6 N 2.557700 5.336990 8.666384 3.075524 4.857613 7 N 5.852721 4.487899 6.284597 2.841382 1.350186 8 N 7.008698 4.510416 5.880650 4.799404 2.183596 9 N 9.328720 12.822909 15.685238 9.473453 11.219038 10 C 3.786998 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344649 2.384818 3.809203 12 C 3.543704 2.883679 6.361841 2.398171 1.445084 13 C 4.970026 2.361600 4.124055 2.411386 2.822667 14 C 3.954057 4.142348 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805367 2.977352 4.290326 16 C 5.209879 1.352076 3.580492 3.719777 3.282441 17 C 6.196918 3.606302 3.604981 2.741888 3.625093 18 C 2.533555 6.251075 9.921155 4.310607 5.663565 19 C 6.520473 2.334137 2.339984 4.850330 4.315286 20 C 7.351257 4.101291 2.349969 4.127215 4.584230 21 C 5.785962 3.398241 5.780933 4.212591 1.338929 22 C 1.710414 5.995828 10.105434 5.029552 5.790896 23 C 7.461951 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625168 11.066245 5.109823 6.664120 25 C 6.972317 4.996180 6.158298 4.057206 2.083937 26 C 4.692824 8.701699 12.365071 6.454023 7.743874 27 C 4.962942 8.058711 10.998899 4.864458 6.831479 28 C 6.063828 9.974495 13.459350 7.381831 8.795560 29 C 6.277197 9.416878 12.210320 6.034872 8.000936 30 C 6.748620 10.300145 13.393074 7.205221 8.914264 31 C 8.171460 11.688411 14.645482 8.433911 10.168934 32 H 2.788692 2.392695 6.060132 3.295888 4.033139 33 H 3.237573 3.871869 7.397298 2.524452 2.072525 34 H 3.184448 2.297188 6.429736 3.339470 2.055320 35 H 4.386369 4.975541 6.911475 2.509605 5.180920 36 H 4.820885 3.962341 5.426327 3.091385 5.112006 37 H 3.909502 4.669156 7.042551 3.830685 5.900342 38 H 5.131672 4.527004 6.303625 0.971611 2.522101 39 H 6.390377 4.478907 4.486603 2.329226 3.892927 40 H 6.938440 2.573651 2.603177 5.817622 4.982958 41 H 8.298651 5.180656 2.588989 4.749552 5.408944 42 H 5.648005 2.989280 5.847950 4.863727 2.123838 43 H 2.442647 6.799230 11.062432 6.058820 6.586183 44 H 7.925639 5.989540 6.567516 4.655828 3.121516 45 H 4.421968 8.665120 12.603651 6.929670 7.923567 46 H 4.891785 7.449627 10.080231 3.974474 6.227910 47 H 6.760981 10.823743 14.448499 8.406167 9.670237 48 H 7.097711 9.898820 12.326302 6.215555 8.357270 6 7 8 9 10 6 N 0.000000 7 N 5.203012 0.000000 8 N 7.027390 2.251544 0.000000 9 N 7.589321 10.923259 13.010443 0.000000 10 C 3.205658 2.955452 4.401860 10.342513 0.000000 11 C 2.479642 4.452607 5.824760 10.009560 1.553514 12 C 3.577026 2.420270 3.594024 10.429514 1.543455 13 C 4.635804 3.281380 4.147155 11.758916 1.526415 14 C 2.980560 5.376989 6.881285 10.011429 2.539311 15 C 1.295157 4.924448 6.455865 8.845125 2.526066 16 C 5.504949 4.074023 4.244992 12.875654 2.557989 17 C 5.433926 3.599432 4.518270 12.112254 2.540509 18 C 1.375761 6.063842 7.815611 6.845053 4.389406 19 C 6.826531 4.960359 4.705190 14.158598 3.846192 20 C 6.768728 4.566537 4.954249 13.456262 3.829658 21 C 6.082164 2.197309 1.320991 12.480339 3.520680 22 C 2.309284 6.452225 7.902147 7.752542 4.739205 23 C 7.344988 5.141126 5.021504 14.396190 4.310326 24 C 2.448338 6.836760 8.749038 5.378772 5.505049 25 C 6.508579 1.320317 1.352083 12.073318 4.057657 26 C 3.734359 7.966375 9.785458 4.820125 6.773335 27 C 2.820197 6.744465 8.839516 4.820643 5.592369 28 C 4.865044 8.864932 10.772564 3.501868 7.877317 29 C 4.201631 7.780650 9.917888 3.501867 6.883878 30 C 5.055763 8.785307 10.837179 2.586275 7.929373 31 C 6.448266 9.938357 12.015802 1.159537 9.249039 32 H 3.318587 4.917140 5.905612 10.904794 2.132878 33 H 3.016349 2.715064 4.196175 9.461562 2.150479 34 H 3.976363 3.295344 3.911193 11.031352 2.194093 35 H 2.727271 5.317012 7.084308 9.206297 2.809465 36 H 4.013089 5.451832 6.765818 10.958658 2.750613 37 H 3.219393 6.383857 7.831104 10.051154 3.485399 38 H 3.789187 2.023024 4.123976 9.713644 1.926982 39 H 5.191364 3.548492 4.891837 11.393440 2.707933 40 H 7.568427 5.763527 5.186955 15.009686 4.704455 41 H 7.498483 5.174021 5.593558 13.844793 4.699369 42 H 6.385566 3.221622 2.148508 13.037805 3.915550 43 H 3.348621 7.281468 8.626249 7.722906 5.746985 44 H 7.238777 2.096552 2.144189 12.320933 4.891287 45 H 4.094739 8.305783 9.959128 5.620099 7.045584 46 H 2.438407 6.058868 8.211865 5.637256 4.835542 47 H 5.828329 9.780669 11.619609 3.483525 8.844193 48 H 4.828216 7.978604 10.180968 3.483619 7.226897 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875938 3.848035 2.482101 0.000000 16 C 3.166497 3.065071 1.390018 3.839904 4.483767 17 C 3.538058 3.649302 1.392199 3.572843 4.871195 18 C 3.659906 4.399550 5.860718 4.259019 2.213798 19 C 4.437052 4.368985 2.443172 4.851079 5.816031 20 C 4.712114 4.804167 2.431713 4.633001 6.126003 21 C 4.793159 2.523303 3.431996 5.994434 5.376397 22 C 3.901999 4.473140 6.136951 4.769593 2.429328 23 C 5.049811 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542536 6.993271 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491548 6.156842 26 C 6.147933 6.641534 8.275744 6.581003 4.716045 27 C 5.192989 5.851691 7.016089 5.293013 4.108645 28 C 7.334415 7.786310 9.377383 7.639400 5.959996 29 C 6.551299 7.122164 8.281904 6.557175 5.490354 30 C 7.511781 8.000733 9.384505 7.633010 6.287705 31 C 8.883467 9.330094 10.682220 8.930869 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625032 34 H 2.715695 1.085498 2.893279 4.193789 3.014337 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717581 3.897309 2.125057 3.559869 4.885355 40 H 5.154132 5.039847 3.415765 5.642134 6.465781 41 H 5.587210 5.717209 3.413990 5.323395 6.974516 42 H 4.944415 2.859159 3.757815 6.230408 5.516154 43 H 4.933502 5.329274 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334646 6.774714 8.534188 6.909333 4.843472 46 H 4.538768 5.294542 6.183682 4.506890 3.701288 47 H 8.271932 8.666067 10.353202 8.622275 6.853582 48 H 7.011177 7.585721 8.538272 6.864780 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410195 4.182559 6.835405 4.137863 4.804425 22 C 6.631302 7.218492 1.368562 7.985202 8.492136 23 C 2.357799 2.379832 8.595048 1.383288 1.382094 24 C 7.887266 7.714764 1.466507 9.230666 9.083087 25 C 4.525486 4.136475 7.346399 5.119520 4.767185 26 C 9.089894 9.062529 2.502921 10.450799 10.429981 27 C 8.090185 7.498790 2.474292 9.377725 8.863203 28 C 10.281858 10.051553 3.768555 11.632733 11.428961 29 C 9.405940 8.661317 3.750443 10.674915 10.012726 30 C 10.428276 9.876615 4.258809 11.739296 11.244484 31 C 11.771057 11.091113 5.685526 13.066029 12.446819 32 H 2.762394 3.830058 4.305484 3.980386 4.796187 33 H 4.117751 4.453519 3.629597 5.440120 5.704095 34 H 2.948157 4.200931 4.649681 4.234556 5.202914 35 H 4.558821 3.782807 4.044272 5.574248 4.941248 36 H 3.382799 2.935987 5.318166 4.157754 3.786401 37 H 4.561008 4.568262 4.300988 5.514452 5.516843 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517262 3.859879 2.142566 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837346 3.391428 1.079591 42 H 3.352332 4.695385 7.064578 4.016647 5.210428 43 H 7.543621 8.250130 2.210231 8.889185 9.512181 44 H 5.393103 4.649592 8.084456 5.858509 5.161941 45 H 9.206667 9.449148 2.733178 10.574474 10.794662 46 H 7.335902 6.550470 2.659925 8.574918 7.899356 47 H 11.206669 11.074416 4.641036 12.568248 12.452118 48 H 9.748075 8.748520 4.615037 10.958671 10.061747 21 22 23 24 25 21 C 0.000000 22 C 6.793690 0.000000 23 C 4.761517 8.800719 0.000000 24 C 7.894500 2.531961 9.737667 0.000000 25 C 2.087006 7.656732 5.202833 8.120728 0.000000 26 C 8.911792 3.018315 11.033244 1.399057 9.211070 27 C 8.137090 3.764816 9.690893 1.398694 8.027158 28 C 9.994385 4.398014 12.129391 2.417510 10.091082 29 C 9.307817 4.943788 10.916935 2.418221 9.018806 30 C 10.178137 5.202450 12.081170 2.792498 10.007161 31 C 11.433098 6.605730 13.345979 4.219235 11.120038 32 H 4.767447 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780552 6.088446 4.659887 3.879945 34 H 2.642439 4.405281 5.187707 5.935588 4.126641 35 H 6.315753 4.845786 5.702767 4.825107 6.493841 36 H 5.972675 5.788600 4.297499 6.343655 6.424695 37 H 6.863907 4.692885 5.909928 5.329657 7.510058 38 H 3.744497 5.590045 5.041202 5.597926 3.221769 39 H 4.668561 7.182808 3.363090 7.318374 4.214514 40 H 4.589344 8.502374 2.156370 9.958993 5.817361 41 H 5.635718 9.353862 2.136957 9.740488 5.275352 42 H 1.077117 6.821540 4.895522 8.236615 3.143421 43 H 7.509637 1.076279 9.768045 2.938032 8.440518 44 H 3.127857 8.504064 5.728022 8.730817 1.077052 45 H 9.002123 2.719904 11.277092 2.156547 9.519758 46 H 7.559035 4.026794 8.790244 2.139380 7.346923 47 H 10.826440 5.056088 13.115479 3.397031 10.980919 48 H 9.680194 5.882107 11.067721 3.398028 9.178431 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782156 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702436 5.011369 6.811505 6.242617 7.048877 34 H 6.925490 6.452532 8.162669 7.764508 8.537476 35 H 6.176650 4.575030 7.102047 5.756495 6.926053 36 H 7.653066 6.268405 8.693760 7.497680 8.629618 37 H 6.516303 5.460034 7.589785 6.700460 7.673655 38 H 6.892686 5.300963 7.758086 6.379118 7.537784 39 H 8.694730 6.924758 9.575930 7.995236 9.268738 40 H 11.122369 10.211550 12.352713 11.536045 12.546729 41 H 11.112850 9.387621 12.037052 10.457407 11.742799 42 H 9.188878 8.633448 10.350436 9.859319 10.659987 43 H 2.908908 4.307663 4.241893 5.305520 5.281800 44 H 9.823985 8.497669 10.602610 9.381519 10.402866 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387125 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366993 3.319213 0.000000 34 H 9.907351 2.561732 1.772711 0.000000 35 H 8.161504 3.051414 4.244654 4.686011 0.000000 36 H 9.898735 2.502801 4.719377 4.513339 1.770776 37 H 8.971026 2.478403 4.894429 4.821806 1.768307 38 H 8.710401 4.021775 2.544115 3.481984 3.453649 39 H 10.415091 4.277509 4.487890 4.651844 3.448401 40 H 13.899910 4.516053 6.118431 4.701683 6.457452 41 H 12.880638 5.765108 6.551788 6.204420 5.487493 42 H 11.960979 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155001 4.595950 5.165227 5.903916 44 H 11.428400 6.842704 4.767077 5.174614 7.102710 45 H 4.570366 6.834744 5.860339 6.894731 6.662677 46 H 4.584829 5.545402 4.571817 5.994238 3.685915 47 H 2.667563 8.937711 7.673595 8.976327 8.129339 48 H 2.667334 8.014715 6.761054 8.326223 5.952550 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059919 4.607873 2.382197 0.000000 40 H 4.979657 6.182968 5.966927 4.938683 0.000000 41 H 4.435890 6.201008 4.706987 2.493517 4.286020 42 H 6.207202 6.988982 4.556907 5.337653 4.232765 43 H 6.830371 5.665980 6.565106 8.234288 9.340535 44 H 7.101960 8.264597 3.738745 4.570562 6.585053 45 H 7.988430 6.768038 7.382670 9.192952 11.158976 46 H 5.410746 4.805259 4.444010 5.922280 9.458629 47 H 9.688890 8.520356 8.766472 10.624759 13.251603 48 H 7.717769 7.077294 6.503391 7.978834 11.875528 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.392736 7.468042 0.000000 44 H 5.469947 4.156116 9.291512 0.000000 45 H 11.550855 9.159848 2.245329 10.209836 0.000000 46 H 8.376747 8.114726 4.776062 7.790044 4.281943 47 H 13.082097 11.137642 4.689755 11.500064 2.448498 48 H 10.400430 10.316874 6.323668 9.432930 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900271 0.0620534 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5090424074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4692252453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3638 237. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 2 cycles NFock= 2 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 0.000000678 -0.000003251 -0.000002038 2 9 0.000000409 -0.000003381 -0.000000835 3 9 0.000000118 -0.000000040 -0.000000539 4 8 -0.000000235 0.000001387 0.000000620 5 7 -0.000000314 -0.000001825 0.000002816 6 7 0.000000377 0.000000150 -0.000001424 7 7 -0.000000958 -0.000000215 0.000004085 8 7 -0.000000957 -0.000002027 0.000004852 9 7 -0.000000321 0.000004915 0.000000350 10 6 0.000000014 -0.000000288 0.000000036 11 6 0.000000457 -0.000000618 -0.000001847 12 6 -0.000000222 -0.000001765 0.000001346 13 6 0.000000049 -0.000000245 -0.000000121 14 6 0.000000616 0.000001000 -0.000003098 15 6 0.000000352 -0.000001070 -0.000001688 16 6 0.000000217 -0.000001770 -0.000000553 17 6 -0.000000119 0.000001392 0.000000143 18 6 0.000000401 -0.000000624 -0.000001256 19 6 0.000000282 -0.000001745 -0.000000712 20 6 -0.000000122 0.000001476 0.000000013 21 6 -0.000000616 -0.000002947 0.000003674 22 6 0.000000542 -0.000002472 -0.000001737 23 6 0.000000112 -0.000000100 -0.000000381 24 6 0.000000097 0.000000511 -0.000000992 25 6 -0.000001202 -0.000000587 0.000005317 26 6 0.000000285 -0.000000129 -0.000001054 27 6 -0.000000009 0.000002354 -0.000000573 28 6 0.000000123 0.000001005 -0.000000792 29 6 -0.000000102 0.000003480 -0.000000180 30 6 -0.000000027 0.000002805 -0.000000252 31 6 -0.000000549 0.000003886 0.000000208 32 1 0.000000653 -0.000001824 -0.000002393 33 1 -0.000000265 -0.000001640 0.000001653 34 1 0.000000035 -0.000003191 0.000000795 35 1 0.000000441 0.000002214 -0.000002611 36 1 0.000000616 0.000001327 -0.000003202 37 1 0.000000940 0.000000719 -0.000004438 38 1 -0.000000514 0.000001428 0.000001907 39 1 -0.000000271 0.000002601 0.000000461 40 1 0.000000426 -0.000002972 -0.000001025 41 1 -0.000000231 0.000002742 0.000000227 42 1 -0.000000445 -0.000004283 0.000003180 43 1 0.000000588 -0.000003402 -0.000001699 44 1 -0.000001400 0.000000386 0.000006256 45 1 0.000000394 -0.000001563 -0.000001321 46 1 -0.000000071 0.000002876 -0.000000551 47 1 0.000000084 0.000000429 -0.000000723 48 1 -0.000000354 0.000004892 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000041 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 DE= 6.23D-11 DEPred=-2.00D-12 R=-3.11D+01 Trust test=-3.11D+01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00100 0.00228 0.00337 0.00370 0.00622 Eigenvalues --- 0.00832 0.01006 0.01342 0.01472 0.01609 Eigenvalues --- 0.01780 0.01871 0.01967 0.02121 0.02128 Eigenvalues --- 0.02181 0.02191 0.02208 0.02231 0.02236 Eigenvalues --- 0.02243 0.02247 0.02258 0.02284 0.02287 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02522 Eigenvalues --- 0.02566 0.02653 0.03298 0.03638 0.04067 Eigenvalues --- 0.04962 0.05239 0.05484 0.05590 0.05672 Eigenvalues --- 0.05725 0.05762 0.06020 0.06555 0.06657 Eigenvalues --- 0.07785 0.08298 0.08661 0.09389 0.12515 Eigenvalues --- 0.14909 0.15386 0.15542 0.15947 0.15987 Eigenvalues --- 0.15998 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16030 0.16059 0.16100 0.16543 0.17518 Eigenvalues --- 0.18177 0.20174 0.20464 0.21986 0.22166 Eigenvalues --- 0.22863 0.22930 0.23125 0.24030 0.24078 Eigenvalues --- 0.24307 0.24721 0.24759 0.24984 0.25064 Eigenvalues --- 0.25250 0.25910 0.26920 0.27215 0.27802 Eigenvalues --- 0.28709 0.29459 0.30016 0.30705 0.32164 Eigenvalues --- 0.33366 0.34235 0.34409 0.34921 0.34998 Eigenvalues --- 0.35051 0.35251 0.35393 0.35533 0.35803 Eigenvalues --- 0.35937 0.35947 0.35976 0.36038 0.36079 Eigenvalues --- 0.36144 0.36361 0.36511 0.36569 0.37049 Eigenvalues --- 0.37742 0.41695 0.42587 0.43063 0.43500 Eigenvalues --- 0.43890 0.45072 0.45650 0.46300 0.47006 Eigenvalues --- 0.47231 0.47472 0.48010 0.48201 0.48472 Eigenvalues --- 0.48684 0.49886 0.50256 0.51302 0.52757 Eigenvalues --- 0.53587 0.53872 0.56163 0.57453 0.61840 Eigenvalues --- 0.65445 0.66781 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.17323136D-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: 0.23995 0.76005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000565 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 3.29451 -0.00000 0.00000 -0.00000 0.00000 3.29451 R2 3.23221 0.00000 -0.00000 0.00000 -0.00000 3.23221 R3 2.55505 -0.00000 -0.00000 0.00000 -0.00000 2.55505 R4 2.53249 0.00000 0.00000 0.00000 0.00000 2.53249 R5 2.65754 0.00000 -0.00000 0.00000 -0.00000 2.65754 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 -0.00000 0.00000 -0.00000 -0.00000 2.55148 R8 2.73081 -0.00000 0.00000 -0.00000 -0.00000 2.73081 R9 2.53021 0.00000 -0.00000 0.00000 0.00000 2.53021 R10 2.44749 0.00000 -0.00000 0.00000 0.00000 2.44749 R11 2.59981 -0.00000 0.00000 -0.00000 0.00000 2.59981 R12 2.49504 -0.00000 0.00000 -0.00000 -0.00000 2.49504 R13 2.49631 0.00000 -0.00000 0.00000 0.00000 2.49631 R14 2.55507 -0.00000 0.00000 -0.00000 -0.00000 2.55507 R15 2.19121 0.00000 0.00000 0.00000 0.00000 2.19121 R16 2.93572 0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88376 0.00000 -0.00000 0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 0.00000 0.00000 2.83483 R21 2.06064 -0.00000 -0.00000 -0.00000 -0.00000 2.06064 R22 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R23 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R24 2.62675 0.00000 -0.00000 0.00000 0.00000 2.62675 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05410 0.00000 -0.00000 0.00000 0.00000 2.05410 R27 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05688 0.00000 -0.00000 0.00000 0.00000 2.05688 R29 2.60845 -0.00000 -0.00000 -0.00000 -0.00000 2.60845 R30 2.62323 0.00000 0.00000 0.00000 0.00000 2.62323 R31 2.04020 0.00000 0.00000 0.00000 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-3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 -0.00000 -0.00000 3.13994 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D118 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D119 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D121 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D122 3.14077 0.00000 -0.00000 0.00000 0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.239407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565466 2.600278 2 9 0 -3.557372 -0.953299 1.730697 3 9 0 -6.923472 -0.956978 -1.511522 4 8 0 -0.782677 0.321554 -1.211040 5 7 0 -2.189107 1.986013 0.814458 6 7 0 1.564803 -1.041873 0.234386 7 7 0 -1.981118 2.728938 -0.293605 8 7 0 -3.804571 3.455144 0.809615 9 7 0 8.665351 0.763661 -1.745528 10 6 0 -1.503736 -0.182154 -0.113745 11 6 0 -0.863230 -1.543674 0.272805 12 6 0 -1.379956 0.813900 1.058778 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774302 -2.471398 -0.935562 15 6 0 0.493059 -1.361756 0.887433 16 6 0 -3.929557 -0.772188 0.443535 17 6 0 -3.407221 -0.214708 -1.795966 18 6 0 2.657875 -0.933083 1.062683 19 6 0 -5.260600 -0.967907 0.134766 20 6 0 -4.734064 -0.400669 -2.159108 21 6 0 -3.284857 2.422210 1.448333 22 6 0 2.398485 -1.180479 2.383469 23 6 0 -5.637344 -0.774457 -1.182096 24 6 0 3.955102 -0.572921 0.481196 25 6 0 -2.974942 3.596994 -0.248555 26 6 0 5.120980 -0.531415 1.253442 27 6 0 4.035290 -0.262164 -0.880180 28 6 0 6.332762 -0.187321 0.687114 29 6 0 5.242401 0.082562 -1.458133 30 6 0 6.399853 0.122193 -0.675547 31 6 0 7.649640 0.476250 -1.265679 32 1 0 -1.516940 -1.985104 1.025714 33 1 0 -0.337433 1.115221 1.143680 34 1 0 -1.704090 0.377415 1.998312 35 1 0 -0.100702 -2.048356 -1.676396 36 1 0 -1.755741 -2.607432 -1.386691 37 1 0 -0.394029 -3.445196 -0.632505 38 1 0 -1.025542 1.257968 -1.301448 39 1 0 -2.679310 0.072163 -2.539905 40 1 0 -5.971864 -1.256589 0.892892 41 1 0 -5.067173 -0.260416 -3.176401 42 1 0 -3.652501 1.968821 2.353572 43 1 0 3.073159 -1.159024 3.221760 44 1 0 -3.096771 4.356193 -1.002753 45 1 0 5.086785 -0.774406 2.305858 46 1 0 3.134899 -0.294434 -1.474989 47 1 0 7.228208 -0.158937 1.290651 48 1 0 5.295568 0.321797 -2.510329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519316 4.240047 6.279673 0.000000 5 N 4.941431 3.369154 6.040331 2.975082 0.000000 6 N 2.557700 5.336990 8.666384 3.075525 4.857615 7 N 5.852719 4.487900 6.284597 2.841381 1.350186 8 N 7.008697 4.510418 5.880649 4.799404 2.183596 9 N 9.328720 12.822910 15.685240 9.473456 11.219043 10 C 3.786997 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344649 2.384818 3.809203 12 C 3.543702 2.883679 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142347 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805368 2.977352 4.290326 16 C 5.209878 1.352076 3.580492 3.719777 3.282442 17 C 6.196918 3.606302 3.604981 2.741888 3.625092 18 C 2.533555 6.251076 9.921155 4.310607 5.663565 19 C 6.520473 2.334137 2.339984 4.850330 4.315287 20 C 7.351257 4.101291 2.349969 4.127215 4.584230 21 C 5.785961 3.398243 5.780932 4.212591 1.338929 22 C 1.710414 5.995828 10.105434 5.029552 5.790895 23 C 7.461951 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625169 11.066246 5.109824 6.664121 25 C 6.972315 4.996182 6.158298 4.057206 2.083937 26 C 4.692824 8.701698 12.365070 6.454022 7.743870 27 C 4.962942 8.058713 10.998901 4.864463 6.831487 28 C 6.063828 9.974494 13.459350 7.381830 8.795559 29 C 6.277197 9.416881 12.210322 6.034877 8.000944 30 C 6.748620 10.300147 13.393075 7.205223 8.914268 31 C 8.171460 11.688413 14.645483 8.433913 10.168938 32 H 2.788693 2.392694 6.060132 3.295888 4.033139 33 H 3.237570 3.871869 7.397298 2.524452 2.072525 34 H 3.184447 2.297188 6.429735 3.339470 2.055320 35 H 4.386369 4.975540 6.911474 2.509605 5.180919 36 H 4.820886 3.962339 5.426327 3.091385 5.112005 37 H 3.909503 4.669155 7.042551 3.830685 5.900342 38 H 5.131671 4.527004 6.303626 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329226 3.892926 40 H 6.938440 2.573651 2.603177 5.817622 4.982958 41 H 8.298651 5.180656 2.588989 4.749552 5.408943 42 H 5.648004 2.989282 5.847948 4.863726 2.123838 43 H 2.442647 6.799230 11.062432 6.058819 6.586182 44 H 7.925637 5.989542 6.567516 4.655828 3.121516 45 H 4.421967 8.665117 12.603650 6.929667 7.923559 46 H 4.891786 7.449632 10.080234 3.974482 6.227924 47 H 6.760980 10.823741 14.448498 8.406165 9.670232 48 H 7.097711 9.898824 12.326306 6.215562 8.357283 6 7 8 9 10 6 N 0.000000 7 N 5.203014 0.000000 8 N 7.027391 2.251544 0.000000 9 N 7.589321 10.923263 13.010449 0.000000 10 C 3.205659 2.955453 4.401859 10.342515 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577027 2.420270 3.594024 10.429518 1.543455 13 C 4.635804 3.281380 4.147154 11.758918 1.526415 14 C 2.980559 5.376989 6.881284 10.011428 2.539311 15 C 1.295157 4.924447 6.455866 8.845125 2.526066 16 C 5.504949 4.074024 4.244993 12.875656 2.557989 17 C 5.433927 3.599432 4.518268 12.112256 2.540509 18 C 1.375761 6.063842 7.815612 6.845053 4.389406 19 C 6.826531 4.960360 4.705191 14.158600 3.846192 20 C 6.768729 4.566537 4.954248 13.456264 3.829658 21 C 6.082165 2.197309 1.320991 12.480344 3.520680 22 C 2.309284 6.452224 7.902147 7.752542 4.739205 23 C 7.344988 5.141127 5.021503 14.396192 4.310326 24 C 2.448338 6.836761 8.749040 5.378772 5.505050 25 C 6.508580 1.320317 1.352083 12.073323 4.057657 26 C 3.734359 7.966371 9.785454 4.820125 6.773334 27 C 2.820197 6.744474 8.839525 4.820643 5.592373 28 C 4.865044 8.864930 10.772562 3.501868 7.877316 29 C 4.201631 7.780659 9.917898 3.501867 6.883882 30 C 5.055763 8.785310 10.837183 2.586275 7.929374 31 C 6.448266 9.938361 12.015806 1.159537 9.249041 32 H 3.318587 4.917140 5.905612 10.904794 2.132879 33 H 3.016351 2.715064 4.196175 9.461566 2.150479 34 H 3.976364 3.295344 3.911194 11.031356 2.194093 35 H 2.727270 5.317012 7.084307 9.206297 2.809465 36 H 4.013088 5.451832 6.765817 10.958658 2.750613 37 H 3.219392 6.383857 7.831104 10.051152 3.485399 38 H 3.789187 2.023024 4.123975 9.713647 1.926982 39 H 5.191365 3.548491 4.891835 11.393443 2.707934 40 H 7.568427 5.763528 5.186957 15.009688 4.704455 41 H 7.498484 5.174020 5.593556 13.844795 4.699369 42 H 6.385568 3.221622 2.148508 13.037810 3.915550 43 H 3.348621 7.281466 8.626248 7.722906 5.746985 44 H 7.238778 2.096552 2.144189 12.320938 4.891287 45 H 4.094739 8.305774 9.959118 5.620099 7.045581 46 H 2.438407 6.058883 8.211881 5.637256 4.835549 47 H 5.828330 9.780663 11.619603 3.483525 8.844191 48 H 4.828216 7.978618 10.180983 3.483619 7.226903 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166497 3.065072 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399551 5.860718 4.259019 2.213798 19 C 4.437052 4.368986 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431996 5.994434 5.376398 22 C 3.901999 4.473139 6.136951 4.769593 2.429328 23 C 5.049812 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542538 6.993272 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156842 26 C 6.147934 6.641532 8.275743 6.581005 4.716046 27 C 5.192990 5.851698 7.016093 5.293010 4.108645 28 C 7.334415 7.786309 9.377383 7.639401 5.959997 29 C 6.551299 7.122171 8.281907 6.557173 5.490354 30 C 7.511782 8.000736 9.384506 7.633009 6.287705 31 C 8.883467 9.330098 10.682222 8.930868 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625033 34 H 2.715696 1.085498 2.893279 4.193789 3.014338 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717582 3.897308 2.125057 3.559870 4.885356 40 H 5.154131 5.039847 3.415765 5.642133 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757814 6.230407 5.516155 43 H 4.933502 5.329273 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334647 6.774707 8.534186 6.909336 4.843473 46 H 4.538768 5.294553 6.183687 4.506884 3.701288 47 H 8.271933 8.666064 10.353200 8.622277 6.853582 48 H 7.011177 7.585731 8.538277 6.864776 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182557 6.835406 4.137863 4.804423 22 C 6.631302 7.218492 1.368562 7.985201 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714765 1.466507 9.230666 9.083088 25 C 4.525487 4.136474 7.346399 5.119521 4.767184 26 C 9.089893 9.062529 2.502921 10.450798 10.429981 27 C 8.090188 7.498793 2.474292 9.377727 8.863206 28 C 10.281858 10.051553 3.768555 11.632732 11.428961 29 C 9.405943 8.661321 3.750443 10.674917 10.012729 30 C 10.428278 9.876617 4.258809 11.739298 11.244486 31 C 11.771059 11.091114 5.685526 13.066031 12.446821 32 H 2.762394 3.830059 4.305484 3.980386 4.796188 33 H 4.117751 4.453519 3.629598 5.440120 5.704095 34 H 2.948156 4.200930 4.649682 4.234556 5.202913 35 H 4.558820 3.782808 4.044272 5.574247 4.941248 36 H 3.382798 2.935988 5.318166 4.157753 3.786402 37 H 4.561008 4.568263 4.300988 5.514452 5.516844 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142567 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352332 4.695383 7.064580 4.016647 5.210426 43 H 7.543620 8.250130 2.210231 8.889184 9.512180 44 H 5.393104 4.649591 8.084456 5.858511 5.161940 45 H 9.206665 9.449146 2.733178 10.574472 10.794660 46 H 7.335906 6.550475 2.659925 8.574922 7.899360 47 H 11.206668 11.074415 4.641036 12.568247 12.452118 48 H 9.748079 8.748525 4.615037 10.958675 10.061751 21 22 23 24 25 21 C 0.000000 22 C 6.793690 0.000000 23 C 4.761516 8.800719 0.000000 24 C 7.894502 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202833 8.120729 0.000000 26 C 8.911789 3.018315 11.033243 1.399057 9.211065 27 C 8.137099 3.764816 9.690895 1.398694 8.027167 28 C 9.994383 4.398013 12.129391 2.417511 10.091079 29 C 9.307826 4.943788 10.916938 2.418221 9.018816 30 C 10.178141 5.202450 12.081171 2.792498 10.007165 31 C 11.433103 6.605730 13.345981 4.219235 11.120042 32 H 4.767448 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780551 6.088446 4.659889 3.879944 34 H 2.642439 4.405281 5.187706 5.935590 4.126641 35 H 6.315752 4.845787 5.702767 4.825107 6.493841 36 H 5.972675 5.788600 4.297499 6.343655 6.424695 37 H 6.863907 4.692886 5.909928 5.329656 7.510058 38 H 3.744497 5.590044 5.041202 5.597927 3.221768 39 H 4.668559 7.182808 3.363090 7.318375 4.214513 40 H 4.589345 8.502374 2.156370 9.958994 5.817363 41 H 5.635716 9.353862 2.136957 9.740489 5.275351 42 H 1.077117 6.821540 4.895521 8.236617 3.143421 43 H 7.509636 1.076279 9.768045 2.938032 8.440516 44 H 3.127857 8.504063 5.728023 8.730818 1.077052 45 H 9.002115 2.719903 11.277090 2.156547 9.519748 46 H 7.559049 4.026795 8.790248 2.139380 7.346939 47 H 10.826436 5.056088 13.115478 3.397031 10.980913 48 H 9.680208 5.882107 11.067725 3.398028 9.178446 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702433 5.011378 6.811503 6.242625 7.048881 34 H 6.925488 6.452539 8.162668 7.764515 8.537479 35 H 6.176652 4.575027 7.102048 5.756493 6.926053 36 H 7.653068 6.268403 8.693761 7.497678 8.629617 37 H 6.516306 5.460028 7.589787 6.700454 7.673653 38 H 6.892684 5.300970 7.758084 6.379125 7.537787 39 H 8.694730 6.924761 9.575930 7.995239 9.268740 40 H 11.122368 10.211553 12.352713 11.536048 12.546730 41 H 11.112850 9.387624 12.037052 10.457409 11.742801 42 H 9.188876 8.633457 10.350435 9.859328 10.659991 43 H 2.908907 4.307664 4.241893 5.305521 5.281800 44 H 9.823979 8.497679 10.602607 9.381529 10.402869 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366997 3.319212 0.000000 34 H 9.907354 2.561732 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513339 1.770776 37 H 8.971024 2.478404 4.894429 4.821806 1.768307 38 H 8.710404 4.021775 2.544115 3.481984 3.453649 39 H 10.415093 4.277510 4.487890 4.651843 3.448401 40 H 13.899912 4.516053 6.118431 4.701683 6.457452 41 H 12.880640 5.765109 6.551788 6.204419 5.487493 42 H 11.960984 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155001 4.595949 5.165227 5.903917 44 H 11.428405 6.842704 4.767077 5.174614 7.102709 45 H 4.570366 6.834745 5.860332 6.894726 6.662681 46 H 4.584829 5.545402 4.571831 5.994248 3.685909 47 H 2.667563 8.937711 7.673591 8.976324 8.129342 48 H 2.667334 8.014715 6.761065 8.326232 5.952546 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059920 4.607874 2.382196 0.000000 40 H 4.979656 6.182967 5.966928 4.938683 0.000000 41 H 4.435891 6.201009 4.706987 2.493517 4.286020 42 H 6.207201 6.988982 4.556906 5.337651 4.232765 43 H 6.830372 5.665980 6.565105 8.234288 9.340535 44 H 7.101960 8.264597 3.738744 4.570560 6.585055 45 H 7.988433 6.768044 7.382664 9.192950 11.158974 46 H 5.410741 4.805249 4.444022 5.922286 9.458633 47 H 9.688892 8.520359 8.766469 10.624758 13.251602 48 H 7.717765 7.077286 6.503402 7.978839 11.875531 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392736 7.468042 0.000000 44 H 5.469946 4.156116 9.291510 0.000000 45 H 11.550854 9.159841 2.245328 10.209825 0.000000 46 H 8.376751 8.114739 4.776063 7.790060 4.281943 47 H 13.082097 11.137638 4.689754 11.500056 2.448498 48 H 10.400434 10.316887 6.323668 9.432947 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089616327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691444710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3395 3106. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2424 932. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003265 -0.000002014 2 9 0.000000407 -0.000003369 -0.000000826 3 9 0.000000129 -0.000000038 -0.000000531 4 8 -0.000000238 0.000001367 0.000000641 5 7 -0.000000707 -0.000001659 0.000003059 6 7 0.000000248 0.000000140 -0.000001393 7 7 -0.000000778 -0.000000209 0.000003863 8 7 -0.000000972 -0.000002340 0.000005230 9 7 -0.000000456 0.000004882 0.000000410 10 6 0.000000033 -0.000000309 0.000000004 11 6 0.000000454 -0.000000629 -0.000001861 12 6 -0.000000157 -0.000001859 0.000001344 13 6 0.000000044 -0.000000229 -0.000000142 14 6 0.000000626 0.000001020 -0.000003114 15 6 0.000000519 -0.000001023 -0.000001758 16 6 0.000000254 -0.000001764 -0.000000548 17 6 -0.000000129 0.000001383 0.000000146 18 6 0.000000288 -0.000000648 -0.000001411 19 6 0.000000268 -0.000001748 -0.000000687 20 6 -0.000000087 0.000001477 0.000000018 21 6 -0.000000643 -0.000002913 0.000003686 22 6 0.000000525 -0.000002485 -0.000001596 23 6 0.000000078 -0.000000094 -0.000000434 24 6 0.000000240 0.000000536 -0.000000970 25 6 -0.000001088 -0.000000545 0.000005157 26 6 0.000000219 -0.000000172 -0.000001008 27 6 -0.000000035 0.000002368 -0.000000590 28 6 0.000000060 0.000000937 -0.000000620 29 6 -0.000000214 0.000003498 -0.000000240 30 6 -0.000000165 0.000002795 -0.000000289 31 6 -0.000000155 0.000003990 0.000000037 32 1 0.000000647 -0.000001827 -0.000002382 33 1 -0.000000255 -0.000001629 0.000001653 34 1 0.000000036 -0.000003177 0.000000778 35 1 0.000000421 0.000002200 -0.000002586 36 1 0.000000627 0.000001328 -0.000003195 37 1 0.000000935 0.000000726 -0.000004438 38 1 -0.000000516 0.000001436 0.000001904 39 1 -0.000000277 0.000002592 0.000000470 40 1 0.000000419 -0.000002971 -0.000001018 41 1 -0.000000232 0.000002736 0.000000234 42 1 -0.000000374 -0.000004199 0.000003011 43 1 0.000000606 -0.000003401 -0.000001679 44 1 -0.000001411 0.000000440 0.000006200 45 1 0.000000407 -0.000001579 -0.000001370 46 1 -0.000000074 0.000002897 -0.000000533 47 1 0.000000158 0.000000411 -0.000000709 48 1 -0.000000342 0.000004924 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001834 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 0.000000020 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= -6.18D-11 DEPred=-5.24D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00102 0.00248 0.00345 0.00351 0.00636 Eigenvalues --- 0.00818 0.01007 0.01343 0.01478 0.01609 Eigenvalues --- 0.01779 0.01871 0.01966 0.02121 0.02129 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02235 Eigenvalues --- 0.02242 0.02246 0.02258 0.02284 0.02288 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02521 Eigenvalues --- 0.02565 0.02651 0.03294 0.03646 0.04038 Eigenvalues --- 0.04964 0.05238 0.05488 0.05580 0.05668 Eigenvalues --- 0.05720 0.05763 0.06025 0.06560 0.06655 Eigenvalues --- 0.07794 0.08267 0.08667 0.09339 0.12500 Eigenvalues --- 0.14818 0.15375 0.15550 0.15960 0.15987 Eigenvalues --- 0.15998 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16031 0.16058 0.16097 0.16576 0.17514 Eigenvalues --- 0.18106 0.20129 0.20390 0.21914 0.22131 Eigenvalues --- 0.22737 0.22865 0.23131 0.24011 0.24084 Eigenvalues --- 0.24310 0.24738 0.24755 0.24977 0.25071 Eigenvalues --- 0.25253 0.25914 0.26893 0.27218 0.27689 Eigenvalues --- 0.28651 0.29467 0.29958 0.30546 0.31970 Eigenvalues --- 0.33353 0.34232 0.34339 0.34926 0.34998 Eigenvalues --- 0.35057 0.35258 0.35395 0.35523 0.35834 Eigenvalues --- 0.35935 0.35950 0.35978 0.36039 0.36080 Eigenvalues --- 0.36149 0.36382 0.36514 0.36579 0.37060 Eigenvalues --- 0.37570 0.41649 0.42527 0.43065 0.43453 Eigenvalues --- 0.43749 0.45072 0.45486 0.46365 0.46982 Eigenvalues --- 0.47260 0.47464 0.48067 0.48234 0.48447 Eigenvalues --- 0.48739 0.49965 0.50263 0.51286 0.52740 Eigenvalues --- 0.53575 0.53875 0.56137 0.57429 0.61594 Eigenvalues --- 0.65448 0.66561 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.49854778D-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: 0.90740 0.09260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000108 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 3.29451 0.00000 -0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 -0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 -0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 -0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 -0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 -0.00000 -0.00000 -0.00000 -0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 -0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 -0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 -0.00000 -0.00000 -0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 -0.00000 -0.00000 -0.00000 -0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 -0.00000 -0.00000 -0.00000 -0.00000 2.62675 R25 2.63088 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 -0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 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R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 -0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 0.00000 -0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 -0.00000 -0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91276 A5 2.26847 -0.00000 -0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 -0.00000 -0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 -0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 A11 1.92949 -0.00000 -0.00000 -0.00000 -0.00000 1.92949 A12 1.92143 0.00000 -0.00000 -0.00000 -0.00000 1.92143 A13 1.91202 -0.00000 -0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A15 1.93885 -0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 0.00000 -0.00000 0.00000 0.00000 1.94811 A17 1.85399 0.00000 -0.00000 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0.00000 0.00000 -0.00389 D25 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D26 0.01712 0.00000 -0.00000 0.00000 0.00000 0.01712 D27 -3.13117 -0.00000 0.00000 0.00000 0.00000 -3.13117 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D30 -0.92434 0.00000 0.00000 0.00000 0.00000 -0.92434 D31 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D32 -3.00356 0.00000 0.00000 0.00000 0.00000 -3.00356 D33 -2.98551 0.00000 0.00000 0.00000 0.00000 -2.98551 D34 -0.83102 0.00000 0.00000 0.00000 0.00000 -0.83102 D35 1.21846 0.00000 0.00000 0.00000 0.00000 1.21846 D36 1.17052 0.00000 0.00000 0.00000 0.00000 1.17052 D37 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D38 -0.90870 0.00000 0.00000 0.00000 0.00000 -0.90870 D39 1.28806 0.00000 0.00000 0.00000 0.00000 1.28806 D40 -0.79410 0.00000 0.00000 0.00000 0.00000 -0.79410 D41 -2.89820 0.00000 0.00000 0.00000 0.00000 -2.89820 D42 -2.94947 0.00000 0.00000 0.00000 0.00000 -2.94946 D43 1.25155 0.00000 0.00000 0.00000 0.00000 1.25155 D44 -0.85254 0.00000 0.00000 0.00000 0.00000 -0.85254 D45 -0.83359 0.00000 0.00000 0.00000 0.00000 -0.83359 D46 -2.91576 0.00000 0.00000 0.00000 0.00000 -2.91575 D47 1.26333 0.00000 0.00000 0.00000 0.00000 1.26333 D48 -3.03968 0.00000 0.00000 0.00000 0.00000 -3.03968 D49 0.10174 0.00000 0.00000 0.00000 0.00000 0.10174 D50 1.18416 0.00000 0.00000 0.00000 0.00000 1.18416 D51 -1.95760 0.00000 0.00000 0.00000 0.00000 -1.95760 D52 -0.93727 0.00000 0.00000 0.00000 0.00000 -0.93727 D53 2.20415 0.00000 0.00000 0.00000 0.00000 2.20415 D54 1.12656 0.00000 0.00000 0.00000 0.00000 1.12656 D55 -0.97278 0.00000 0.00000 0.00000 0.00000 -0.97278 D56 -3.06697 0.00000 0.00000 0.00000 0.00000 -3.06697 D57 -1.04194 -0.00000 0.00000 0.00000 0.00000 -1.04194 D58 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D59 1.04771 -0.00000 0.00000 0.00000 0.00000 1.04771 D60 -3.11314 0.00000 0.00000 0.00000 0.00000 -3.11314 D61 1.07070 0.00000 0.00000 0.00000 0.00000 1.07070 D62 -1.02349 0.00000 0.00000 0.00000 0.00000 -1.02349 D63 1.84526 0.00000 0.00000 0.00000 0.00000 1.84526 D64 -1.29013 0.00000 0.00000 0.00000 0.00000 -1.29013 D65 -2.27478 0.00000 0.00000 0.00000 0.00000 -2.27478 D66 0.87302 0.00000 0.00000 0.00000 0.00000 0.87302 D67 -0.18597 0.00000 0.00000 0.00000 0.00000 -0.18597 D68 2.96182 0.00000 0.00000 0.00000 0.00000 2.96182 D69 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D70 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D71 -3.13575 0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D72 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D73 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D74 0.00748 0.00000 -0.00000 -0.00000 -0.00000 0.00748 D75 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D76 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D77 3.13581 -0.00000 0.00000 0.00000 0.00000 3.13581 D78 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D79 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D80 -3.13620 0.00000 0.00000 0.00000 0.00000 -3.13620 D81 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D83 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D84 -0.00569 -0.00000 0.00000 0.00000 0.00000 -0.00569 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13920 0.00000 0.00000 -0.00000 0.00000 -3.13920 D87 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D88 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D89 -3.06753 0.00000 0.00000 -0.00000 0.00000 -3.06753 D90 0.07378 0.00000 0.00000 -0.00000 0.00000 0.07378 D91 0.07627 0.00000 0.00000 -0.00000 0.00000 0.07627 D92 -3.06560 0.00000 0.00000 -0.00000 0.00000 -3.06560 D93 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D95 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D98 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 D101 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D102 0.00772 0.00000 0.00000 -0.00000 0.00000 0.00772 D103 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D104 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D105 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 D106 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D107 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D109 -0.00175 0.00000 -0.00000 -0.00000 -0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D111 3.13432 -0.00000 -0.00000 -0.00000 -0.00000 3.13432 D112 -0.00428 -0.00000 -0.00000 0.00000 -0.00000 -0.00428 D113 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D114 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00021 -0.00000 -0.00000 0.00000 -0.00000 0.00021 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D120 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D121 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D124 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.231266D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7434 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3401 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4063 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3502 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4451 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3389 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2952 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3203 -DE/DX = 0.0 ! ! R13 R(8,21) 1.321 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3521 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1595 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5535 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5435 -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) 1.5001 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0904 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0885 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0855 -DE/DX = 0.0 ! ! R24 R(13,16) 1.39 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3922 -DE/DX = 0.0 ! ! R26 R(14,35) 1.087 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0887 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0885 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3803 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3882 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0796 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3686 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3833 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0789 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3821 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0796 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0771 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0763 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3991 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3987 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0771 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3811 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0806 -DE/DX = 0.0 ! ! R45 R(27,29) 1.382 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0796 -DE/DX = 0.0 ! ! R47 R(28,30) 1.399 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0802 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3978 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4267 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3922 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8365 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9205 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5928 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9738 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.927 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5802 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6526 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2572 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6921 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5515 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.09 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5506 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6359 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.088 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6187 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2258 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2104 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.6071 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9511 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4931 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9616 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7754 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.343 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9675 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.256 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.519 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9534 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5276 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8275 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5822 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1077 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.957 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7508 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5745 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8367 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3061 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8563 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9057 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3483 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7444 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9967 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0167 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9855 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5925 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9145 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4928 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1131 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0959 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7908 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4243 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6026 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9731 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3533 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6887 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9568 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2504 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7531 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9965 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4468 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3594 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1938 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.706 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4202 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8739 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8087 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6469 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5436 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8107 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2993 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8892 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8325 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8028 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3646 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7751 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3145 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9102 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7495 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3653 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8852 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9583 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9866 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0551 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0088 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0229 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3235 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3576 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2857 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7788 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.5041 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5037 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.1096 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.415 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8332 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9665 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9579 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4046 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9008 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.1749 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7282 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1986 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1652 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.8022 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5617 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2628 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.4052 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0346 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8536 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2227 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4738 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9807 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4026 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4645 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8455 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9609 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4822 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.0912 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.057 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.6138 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.8127 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0657 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.4912 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.0646 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8006 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.4988 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0547 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9919 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7087 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8472 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7611 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0605 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3836 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1607 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.8294 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8476 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1623 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.7018 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.2883 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5469 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7365 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7246 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.699 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.9823 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.0296 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.37 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.3467 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6414 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.7256 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.9189 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.3351 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.0203 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.6555 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.6999 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3254 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8419 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6651 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1486 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9447 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4285 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.046 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5808 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6687 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1673 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1452 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6908 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0509 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9456 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6705 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.326 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2084 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8629 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9135 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0153 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.7565 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.2274 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.3701 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.6461 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9858 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0381 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1509 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7967 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8917 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0555 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1117 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9411 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8786 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4422 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1375 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5417 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9274 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0233 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0883 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9924 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1002 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9289 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5834 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2452 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0027 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9615 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9053 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0588 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0123 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9042 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8417 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0749 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0362 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9527 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9995 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565466 2.600278 2 9 0 -3.557372 -0.953299 1.730697 3 9 0 -6.923472 -0.956978 -1.511522 4 8 0 -0.782677 0.321554 -1.211040 5 7 0 -2.189107 1.986013 0.814458 6 7 0 1.564803 -1.041873 0.234386 7 7 0 -1.981118 2.728938 -0.293605 8 7 0 -3.804571 3.455144 0.809615 9 7 0 8.665351 0.763661 -1.745528 10 6 0 -1.503736 -0.182154 -0.113745 11 6 0 -0.863230 -1.543674 0.272805 12 6 0 -1.379956 0.813900 1.058778 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774302 -2.471398 -0.935562 15 6 0 0.493059 -1.361756 0.887433 16 6 0 -3.929557 -0.772188 0.443535 17 6 0 -3.407221 -0.214708 -1.795966 18 6 0 2.657875 -0.933083 1.062683 19 6 0 -5.260600 -0.967907 0.134766 20 6 0 -4.734064 -0.400669 -2.159108 21 6 0 -3.284857 2.422210 1.448333 22 6 0 2.398485 -1.180479 2.383469 23 6 0 -5.637344 -0.774457 -1.182096 24 6 0 3.955102 -0.572921 0.481196 25 6 0 -2.974942 3.596994 -0.248555 26 6 0 5.120980 -0.531415 1.253442 27 6 0 4.035290 -0.262164 -0.880180 28 6 0 6.332762 -0.187321 0.687114 29 6 0 5.242401 0.082562 -1.458133 30 6 0 6.399853 0.122193 -0.675547 31 6 0 7.649640 0.476250 -1.265679 32 1 0 -1.516940 -1.985104 1.025714 33 1 0 -0.337433 1.115221 1.143680 34 1 0 -1.704090 0.377415 1.998312 35 1 0 -0.100702 -2.048356 -1.676396 36 1 0 -1.755741 -2.607432 -1.386691 37 1 0 -0.394029 -3.445196 -0.632505 38 1 0 -1.025542 1.257968 -1.301448 39 1 0 -2.679310 0.072163 -2.539905 40 1 0 -5.971864 -1.256589 0.892892 41 1 0 -5.067173 -0.260416 -3.176401 42 1 0 -3.652501 1.968821 2.353572 43 1 0 3.073159 -1.159024 3.221760 44 1 0 -3.096771 4.356193 -1.002753 45 1 0 5.086785 -0.774406 2.305858 46 1 0 3.134899 -0.294434 -1.474989 47 1 0 7.228208 -0.158937 1.290651 48 1 0 5.295568 0.321797 -2.510329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519316 4.240047 6.279673 0.000000 5 N 4.941431 3.369154 6.040331 2.975082 0.000000 6 N 2.557700 5.336990 8.666384 3.075525 4.857615 7 N 5.852719 4.487900 6.284597 2.841381 1.350186 8 N 7.008697 4.510418 5.880649 4.799404 2.183596 9 N 9.328720 12.822910 15.685240 9.473456 11.219043 10 C 3.786997 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344649 2.384818 3.809203 12 C 3.543702 2.883679 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142347 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805368 2.977352 4.290326 16 C 5.209878 1.352076 3.580492 3.719777 3.282442 17 C 6.196918 3.606302 3.604981 2.741888 3.625092 18 C 2.533555 6.251076 9.921155 4.310607 5.663565 19 C 6.520473 2.334137 2.339984 4.850330 4.315287 20 C 7.351257 4.101291 2.349969 4.127215 4.584230 21 C 5.785961 3.398243 5.780932 4.212591 1.338929 22 C 1.710414 5.995828 10.105434 5.029552 5.790895 23 C 7.461951 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625169 11.066246 5.109824 6.664121 25 C 6.972315 4.996182 6.158298 4.057206 2.083937 26 C 4.692824 8.701698 12.365070 6.454022 7.743870 27 C 4.962942 8.058713 10.998901 4.864463 6.831487 28 C 6.063828 9.974494 13.459350 7.381830 8.795559 29 C 6.277197 9.416881 12.210322 6.034877 8.000944 30 C 6.748620 10.300147 13.393075 7.205223 8.914268 31 C 8.171460 11.688413 14.645483 8.433913 10.168938 32 H 2.788693 2.392694 6.060132 3.295888 4.033139 33 H 3.237570 3.871869 7.397298 2.524452 2.072525 34 H 3.184447 2.297188 6.429735 3.339470 2.055320 35 H 4.386369 4.975540 6.911474 2.509605 5.180919 36 H 4.820886 3.962339 5.426327 3.091385 5.112005 37 H 3.909503 4.669155 7.042551 3.830685 5.900342 38 H 5.131671 4.527004 6.303626 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329226 3.892926 40 H 6.938440 2.573651 2.603177 5.817622 4.982958 41 H 8.298651 5.180656 2.588989 4.749552 5.408943 42 H 5.648004 2.989282 5.847948 4.863726 2.123838 43 H 2.442647 6.799230 11.062432 6.058819 6.586182 44 H 7.925637 5.989542 6.567516 4.655828 3.121516 45 H 4.421967 8.665117 12.603650 6.929667 7.923559 46 H 4.891786 7.449632 10.080234 3.974482 6.227924 47 H 6.760980 10.823741 14.448498 8.406165 9.670232 48 H 7.097711 9.898824 12.326306 6.215562 8.357283 6 7 8 9 10 6 N 0.000000 7 N 5.203014 0.000000 8 N 7.027391 2.251544 0.000000 9 N 7.589321 10.923263 13.010449 0.000000 10 C 3.205659 2.955453 4.401859 10.342515 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577027 2.420270 3.594024 10.429518 1.543455 13 C 4.635804 3.281380 4.147154 11.758918 1.526415 14 C 2.980559 5.376989 6.881284 10.011428 2.539311 15 C 1.295157 4.924447 6.455866 8.845125 2.526066 16 C 5.504949 4.074024 4.244993 12.875656 2.557989 17 C 5.433927 3.599432 4.518268 12.112256 2.540509 18 C 1.375761 6.063842 7.815612 6.845053 4.389406 19 C 6.826531 4.960360 4.705191 14.158600 3.846192 20 C 6.768729 4.566537 4.954248 13.456264 3.829658 21 C 6.082165 2.197309 1.320991 12.480344 3.520680 22 C 2.309284 6.452224 7.902147 7.752542 4.739205 23 C 7.344988 5.141127 5.021503 14.396192 4.310326 24 C 2.448338 6.836761 8.749040 5.378772 5.505050 25 C 6.508580 1.320317 1.352083 12.073323 4.057657 26 C 3.734359 7.966371 9.785454 4.820125 6.773334 27 C 2.820197 6.744474 8.839525 4.820643 5.592373 28 C 4.865044 8.864930 10.772562 3.501868 7.877316 29 C 4.201631 7.780659 9.917898 3.501867 6.883882 30 C 5.055763 8.785310 10.837183 2.586275 7.929374 31 C 6.448266 9.938361 12.015806 1.159537 9.249041 32 H 3.318587 4.917140 5.905612 10.904794 2.132879 33 H 3.016351 2.715064 4.196175 9.461566 2.150479 34 H 3.976364 3.295344 3.911194 11.031356 2.194093 35 H 2.727270 5.317012 7.084307 9.206297 2.809465 36 H 4.013088 5.451832 6.765817 10.958658 2.750613 37 H 3.219392 6.383857 7.831104 10.051152 3.485399 38 H 3.789187 2.023024 4.123975 9.713647 1.926982 39 H 5.191365 3.548491 4.891835 11.393443 2.707934 40 H 7.568427 5.763528 5.186957 15.009688 4.704455 41 H 7.498484 5.174020 5.593556 13.844795 4.699369 42 H 6.385568 3.221622 2.148508 13.037810 3.915550 43 H 3.348621 7.281466 8.626248 7.722906 5.746985 44 H 7.238778 2.096552 2.144189 12.320938 4.891287 45 H 4.094739 8.305774 9.959118 5.620099 7.045581 46 H 2.438407 6.058883 8.211881 5.637256 4.835549 47 H 5.828330 9.780663 11.619603 3.483525 8.844191 48 H 4.828216 7.978618 10.180983 3.483619 7.226903 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166497 3.065072 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399551 5.860718 4.259019 2.213798 19 C 4.437052 4.368986 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431996 5.994434 5.376398 22 C 3.901999 4.473139 6.136951 4.769593 2.429328 23 C 5.049812 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542538 6.993272 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156842 26 C 6.147934 6.641532 8.275743 6.581005 4.716046 27 C 5.192990 5.851698 7.016093 5.293010 4.108645 28 C 7.334415 7.786309 9.377383 7.639401 5.959997 29 C 6.551299 7.122171 8.281907 6.557173 5.490354 30 C 7.511782 8.000736 9.384506 7.633009 6.287705 31 C 8.883467 9.330098 10.682222 8.930868 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625033 34 H 2.715696 1.085498 2.893279 4.193789 3.014338 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717582 3.897308 2.125057 3.559870 4.885356 40 H 5.154131 5.039847 3.415765 5.642133 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757814 6.230407 5.516155 43 H 4.933502 5.329273 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334647 6.774707 8.534186 6.909336 4.843473 46 H 4.538768 5.294553 6.183687 4.506884 3.701288 47 H 8.271933 8.666064 10.353200 8.622277 6.853582 48 H 7.011177 7.585731 8.538277 6.864776 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182557 6.835406 4.137863 4.804423 22 C 6.631302 7.218492 1.368562 7.985201 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714765 1.466507 9.230666 9.083088 25 C 4.525487 4.136474 7.346399 5.119521 4.767184 26 C 9.089893 9.062529 2.502921 10.450798 10.429981 27 C 8.090188 7.498793 2.474292 9.377727 8.863206 28 C 10.281858 10.051553 3.768555 11.632732 11.428961 29 C 9.405943 8.661321 3.750443 10.674917 10.012729 30 C 10.428278 9.876617 4.258809 11.739298 11.244486 31 C 11.771059 11.091114 5.685526 13.066031 12.446821 32 H 2.762394 3.830059 4.305484 3.980386 4.796188 33 H 4.117751 4.453519 3.629598 5.440120 5.704095 34 H 2.948156 4.200930 4.649682 4.234556 5.202913 35 H 4.558820 3.782808 4.044272 5.574247 4.941248 36 H 3.382798 2.935988 5.318166 4.157753 3.786402 37 H 4.561008 4.568263 4.300988 5.514452 5.516844 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142567 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352332 4.695383 7.064580 4.016647 5.210426 43 H 7.543620 8.250130 2.210231 8.889184 9.512180 44 H 5.393104 4.649591 8.084456 5.858511 5.161940 45 H 9.206665 9.449146 2.733178 10.574472 10.794660 46 H 7.335906 6.550475 2.659925 8.574922 7.899360 47 H 11.206668 11.074415 4.641036 12.568247 12.452118 48 H 9.748079 8.748525 4.615037 10.958675 10.061751 21 22 23 24 25 21 C 0.000000 22 C 6.793690 0.000000 23 C 4.761516 8.800719 0.000000 24 C 7.894502 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202833 8.120729 0.000000 26 C 8.911789 3.018315 11.033243 1.399057 9.211065 27 C 8.137099 3.764816 9.690895 1.398694 8.027167 28 C 9.994383 4.398013 12.129391 2.417511 10.091079 29 C 9.307826 4.943788 10.916938 2.418221 9.018816 30 C 10.178141 5.202450 12.081171 2.792498 10.007165 31 C 11.433103 6.605730 13.345981 4.219235 11.120042 32 H 4.767448 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780551 6.088446 4.659889 3.879944 34 H 2.642439 4.405281 5.187706 5.935590 4.126641 35 H 6.315752 4.845787 5.702767 4.825107 6.493841 36 H 5.972675 5.788600 4.297499 6.343655 6.424695 37 H 6.863907 4.692886 5.909928 5.329656 7.510058 38 H 3.744497 5.590044 5.041202 5.597927 3.221768 39 H 4.668559 7.182808 3.363090 7.318375 4.214513 40 H 4.589345 8.502374 2.156370 9.958994 5.817363 41 H 5.635716 9.353862 2.136957 9.740489 5.275351 42 H 1.077117 6.821540 4.895521 8.236617 3.143421 43 H 7.509636 1.076279 9.768045 2.938032 8.440516 44 H 3.127857 8.504063 5.728023 8.730818 1.077052 45 H 9.002115 2.719903 11.277090 2.156547 9.519748 46 H 7.559049 4.026795 8.790248 2.139380 7.346939 47 H 10.826436 5.056088 13.115478 3.397031 10.980913 48 H 9.680208 5.882107 11.067725 3.398028 9.178446 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702433 5.011378 6.811503 6.242625 7.048881 34 H 6.925488 6.452539 8.162668 7.764515 8.537479 35 H 6.176652 4.575027 7.102048 5.756493 6.926053 36 H 7.653068 6.268403 8.693761 7.497678 8.629617 37 H 6.516306 5.460028 7.589787 6.700454 7.673653 38 H 6.892684 5.300970 7.758084 6.379125 7.537787 39 H 8.694730 6.924761 9.575930 7.995239 9.268740 40 H 11.122368 10.211553 12.352713 11.536048 12.546730 41 H 11.112850 9.387624 12.037052 10.457409 11.742801 42 H 9.188876 8.633457 10.350435 9.859328 10.659991 43 H 2.908907 4.307664 4.241893 5.305521 5.281800 44 H 9.823979 8.497679 10.602607 9.381529 10.402869 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366997 3.319212 0.000000 34 H 9.907354 2.561732 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513339 1.770776 37 H 8.971024 2.478404 4.894429 4.821806 1.768307 38 H 8.710404 4.021775 2.544115 3.481984 3.453649 39 H 10.415093 4.277510 4.487890 4.651843 3.448401 40 H 13.899912 4.516053 6.118431 4.701683 6.457452 41 H 12.880640 5.765109 6.551788 6.204419 5.487493 42 H 11.960984 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155001 4.595949 5.165227 5.903917 44 H 11.428405 6.842704 4.767077 5.174614 7.102709 45 H 4.570366 6.834745 5.860332 6.894726 6.662681 46 H 4.584829 5.545402 4.571831 5.994248 3.685909 47 H 2.667563 8.937711 7.673591 8.976324 8.129342 48 H 2.667334 8.014715 6.761065 8.326232 5.952546 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059920 4.607874 2.382196 0.000000 40 H 4.979656 6.182967 5.966928 4.938683 0.000000 41 H 4.435891 6.201009 4.706987 2.493517 4.286020 42 H 6.207201 6.988982 4.556906 5.337651 4.232765 43 H 6.830372 5.665980 6.565105 8.234288 9.340535 44 H 7.101960 8.264597 3.738744 4.570560 6.585055 45 H 7.988433 6.768044 7.382664 9.192950 11.158974 46 H 5.410741 4.805249 4.444022 5.922286 9.458633 47 H 9.688892 8.520359 8.766469 10.624758 13.251602 48 H 7.717765 7.077286 6.503402 7.978839 11.875531 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392736 7.468042 0.000000 44 H 5.469946 4.156116 9.291510 0.000000 45 H 11.550854 9.159841 2.245328 10.209825 0.000000 46 H 8.376751 8.114739 4.776063 7.790060 4.281943 47 H 13.082097 11.137638 4.689754 11.500056 2.448498 48 H 10.400434 10.316887 6.323668 9.432947 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620533 0.0603306 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30213 -24.91779 -24.90645 -19.32183 -14.58152 Alpha occ. eigenvalues -- -14.51923 -14.48895 -14.48674 -14.48130 -10.41133 Alpha occ. eigenvalues -- -10.40749 -10.39599 -10.38471 -10.38398 -10.36579 Alpha occ. eigenvalues -- -10.36451 -10.35832 -10.35784 -10.35735 -10.34906 Alpha occ. eigenvalues -- -10.34301 -10.33860 -10.33608 -10.33515 -10.33244 Alpha occ. eigenvalues -- -10.32932 -10.32835 -10.32805 -10.32396 -10.32227 Alpha occ. eigenvalues -- -10.29905 -8.08969 -6.02637 -6.02295 -6.02039 Alpha occ. eigenvalues -- -1.27612 -1.26849 -1.12763 -1.07211 -1.00726 Alpha occ. eigenvalues -- -0.94562 -0.94235 -0.90870 -0.90674 -0.88326 Alpha occ. eigenvalues -- -0.85367 -0.83463 -0.82499 -0.79847 -0.79161 Alpha occ. eigenvalues -- -0.79103 -0.77119 -0.75333 -0.69751 -0.68064 Alpha occ. eigenvalues -- -0.66325 -0.66219 -0.66114 -0.64920 -0.62984 Alpha occ. eigenvalues -- -0.62257 -0.61001 -0.58986 -0.58153 -0.56948 Alpha occ. eigenvalues -- -0.56397 -0.55871 -0.54306 -0.53825 -0.52008 Alpha occ. eigenvalues -- -0.51667 -0.50771 -0.49896 -0.49420 -0.49156 Alpha occ. eigenvalues -- -0.48446 -0.47794 -0.47048 -0.46748 -0.46091 Alpha occ. eigenvalues -- -0.45605 -0.45441 -0.45243 -0.44995 -0.44298 Alpha occ. eigenvalues -- -0.43300 -0.42218 -0.42037 -0.41158 -0.40946 Alpha occ. eigenvalues -- -0.39565 -0.39377 -0.38802 -0.38484 -0.38119 Alpha occ. eigenvalues -- -0.37975 -0.37809 -0.37492 -0.37089 -0.36510 Alpha occ. eigenvalues -- -0.35276 -0.34605 -0.32122 -0.31341 -0.31119 Alpha occ. eigenvalues -- -0.30829 -0.29870 -0.29399 -0.28974 -0.28575 Alpha occ. eigenvalues -- -0.27844 -0.26491 -0.24230 Alpha virt. eigenvalues -- -0.05811 -0.02315 -0.00993 -0.00677 0.00108 Alpha virt. eigenvalues -- 0.00640 0.02117 0.04255 0.04590 0.05288 Alpha virt. eigenvalues -- 0.09040 0.09531 0.10666 0.11508 0.11761 Alpha virt. eigenvalues -- 0.13017 0.13349 0.13873 0.14643 0.15305 Alpha virt. eigenvalues -- 0.15546 0.15837 0.16097 0.16513 0.17315 Alpha virt. eigenvalues -- 0.17997 0.18079 0.18333 0.19269 0.19300 Alpha virt. eigenvalues -- 0.19729 0.20492 0.21183 0.21735 0.21984 Alpha virt. eigenvalues -- 0.22603 0.22909 0.23282 0.24463 0.25407 Alpha virt. eigenvalues -- 0.26033 0.26402 0.26896 0.27891 0.28453 Alpha virt. eigenvalues -- 0.29941 0.30856 0.31166 0.31450 0.33234 Alpha virt. eigenvalues -- 0.33898 0.34298 0.35101 0.36242 0.37680 Alpha virt. eigenvalues -- 0.38661 0.38996 0.39706 0.41113 0.41323 Alpha virt. eigenvalues -- 0.44277 0.44615 0.44810 0.46180 0.48997 Alpha virt. eigenvalues -- 0.49590 0.50579 0.50769 0.51501 0.52447 Alpha virt. eigenvalues -- 0.52557 0.52674 0.53033 0.53725 0.54587 Alpha virt. eigenvalues -- 0.54758 0.55308 0.55517 0.55863 0.56868 Alpha virt. eigenvalues -- 0.57114 0.57870 0.58388 0.58970 0.59047 Alpha virt. eigenvalues -- 0.59116 0.59619 0.60121 0.60420 0.60960 Alpha virt. eigenvalues -- 0.61776 0.61849 0.62677 0.62895 0.63843 Alpha virt. eigenvalues -- 0.64226 0.65371 0.65946 0.66259 0.66642 Alpha virt. eigenvalues -- 0.66733 0.66971 0.67213 0.67646 0.68557 Alpha virt. eigenvalues -- 0.69402 0.70705 0.71746 0.72650 0.73394 Alpha virt. eigenvalues -- 0.73601 0.74331 0.75224 0.75772 0.76586 Alpha virt. eigenvalues -- 0.77426 0.78029 0.78942 0.79127 0.79501 Alpha virt. eigenvalues -- 0.79745 0.80094 0.80718 0.81449 0.81502 Alpha virt. eigenvalues -- 0.82708 0.83040 0.83416 0.83756 0.84056 Alpha virt. eigenvalues -- 0.84528 0.84805 0.85177 0.86318 0.86979 Alpha virt. eigenvalues -- 0.87530 0.87669 0.88527 0.88676 0.89095 Alpha virt. eigenvalues -- 0.89332 0.90392 0.90792 0.91101 0.91814 Alpha virt. eigenvalues -- 0.92750 0.94233 0.94429 0.95458 0.96184 Alpha virt. eigenvalues -- 0.96441 0.97253 0.98336 0.98466 0.99545 Alpha virt. eigenvalues -- 1.00467 1.00887 1.01430 1.02343 1.03043 Alpha virt. eigenvalues -- 1.04672 1.04991 1.06006 1.07707 1.09805 Alpha virt. eigenvalues -- 1.10532 1.12336 1.13005 1.14071 1.15010 Alpha virt. eigenvalues -- 1.15949 1.16572 1.17661 1.17807 1.18437 Alpha virt. eigenvalues -- 1.19568 1.20228 1.21791 1.22501 1.22975 Alpha virt. eigenvalues -- 1.23793 1.24164 1.25836 1.26051 1.27578 Alpha virt. eigenvalues -- 1.28416 1.29386 1.30955 1.31366 1.31916 Alpha virt. eigenvalues -- 1.32803 1.33376 1.34885 1.35651 1.36436 Alpha virt. eigenvalues -- 1.37003 1.37543 1.37629 1.38052 1.38637 Alpha virt. eigenvalues -- 1.38874 1.39308 1.39792 1.40489 1.41942 Alpha virt. eigenvalues -- 1.43725 1.43911 1.44208 1.45286 1.45883 Alpha virt. eigenvalues -- 1.47013 1.48314 1.49045 1.50079 1.50371 Alpha virt. eigenvalues -- 1.51995 1.52355 1.52904 1.54129 1.54822 Alpha virt. eigenvalues -- 1.57949 1.59637 1.61845 1.62320 1.63309 Alpha virt. eigenvalues -- 1.64634 1.65975 1.67858 1.69082 1.70679 Alpha virt. eigenvalues -- 1.72529 1.73819 1.75048 1.75183 1.75575 Alpha virt. eigenvalues -- 1.76671 1.77102 1.77399 1.78670 1.79978 Alpha virt. eigenvalues -- 1.80441 1.80877 1.81477 1.81709 1.82582 Alpha virt. eigenvalues -- 1.83186 1.83439 1.85109 1.85999 1.86285 Alpha virt. eigenvalues -- 1.87595 1.88727 1.89532 1.90189 1.91734 Alpha virt. eigenvalues -- 1.91935 1.92723 1.93025 1.93351 1.93547 Alpha virt. eigenvalues -- 1.93709 1.94374 1.95812 1.96109 1.96677 Alpha virt. eigenvalues -- 1.97017 1.97954 1.98381 1.99369 2.00334 Alpha virt. eigenvalues -- 2.00932 2.01380 2.02560 2.04331 2.05507 Alpha virt. eigenvalues -- 2.05625 2.05943 2.06648 2.06907 2.08283 Alpha virt. eigenvalues -- 2.09251 2.10061 2.10690 2.11331 2.12401 Alpha virt. eigenvalues -- 2.12847 2.13178 2.15250 2.15703 2.16494 Alpha virt. eigenvalues -- 2.18628 2.19228 2.21084 2.21981 2.22831 Alpha virt. eigenvalues -- 2.23912 2.24775 2.24999 2.25638 2.26054 Alpha virt. eigenvalues -- 2.26955 2.27613 2.27837 2.28868 2.29012 Alpha virt. eigenvalues -- 2.29903 2.31104 2.31233 2.33202 2.33400 Alpha virt. eigenvalues -- 2.35319 2.35559 2.35992 2.37337 2.38091 Alpha virt. eigenvalues -- 2.38983 2.40148 2.40471 2.41028 2.41565 Alpha virt. eigenvalues -- 2.42005 2.44218 2.45071 2.45456 2.46879 Alpha virt. eigenvalues -- 2.47642 2.48778 2.49118 2.49767 2.50387 Alpha virt. eigenvalues -- 2.50735 2.52709 2.53614 2.53918 2.55663 Alpha virt. eigenvalues -- 2.56652 2.57276 2.57911 2.58335 2.58349 Alpha virt. eigenvalues -- 2.59016 2.59497 2.59994 2.61036 2.61628 Alpha virt. eigenvalues -- 2.62132 2.64009 2.64177 2.65533 2.65960 Alpha virt. eigenvalues -- 2.67451 2.68517 2.68631 2.69083 2.69963 Alpha virt. eigenvalues -- 2.72198 2.73176 2.74748 2.76006 2.76309 Alpha virt. eigenvalues -- 2.76743 2.78051 2.79420 2.79995 2.82133 Alpha virt. eigenvalues -- 2.83154 2.83401 2.84160 2.86334 2.89122 Alpha virt. eigenvalues -- 2.89859 2.91542 2.91823 2.93216 2.94799 Alpha virt. eigenvalues -- 2.97555 2.97927 3.01521 3.04847 3.05169 Alpha virt. eigenvalues -- 3.05949 3.06726 3.09012 3.10276 3.12307 Alpha virt. eigenvalues -- 3.13936 3.18009 3.19076 3.19165 3.19548 Alpha virt. eigenvalues -- 3.24223 3.25920 3.26446 3.30771 3.31856 Alpha virt. eigenvalues -- 3.35582 3.36320 3.38738 3.40038 3.45767 Alpha virt. eigenvalues -- 3.46522 3.47247 3.47739 3.49944 3.51947 Alpha virt. eigenvalues -- 3.53521 3.56045 3.57123 3.77806 3.81228 Alpha virt. eigenvalues -- 3.83339 3.95545 4.02710 4.05368 4.07606 Alpha virt. eigenvalues -- 4.08716 4.09535 4.13360 4.14283 4.14878 Alpha virt. eigenvalues -- 4.17434 4.18291 4.22926 4.27786 4.31883 Alpha virt. eigenvalues -- 4.35679 4.36593 4.40834 4.41390 4.42710 Alpha virt. eigenvalues -- 4.43344 4.47904 4.51268 4.59862 4.62809 Alpha virt. eigenvalues -- 4.63257 4.75344 4.85947 4.89875 5.32062 Alpha virt. eigenvalues -- 5.76407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.343009 -0.000095 -0.000000 0.000051 0.000107 -0.087143 2 F -0.000095 9.112892 -0.000001 0.000017 -0.001458 -0.000001 3 F -0.000000 -0.000001 9.092918 0.000000 -0.000000 -0.000000 4 O 0.000051 0.000017 0.000000 8.222407 -0.005304 0.003231 5 N 0.000107 -0.001458 -0.000000 -0.005304 6.746750 0.000011 6 N -0.087143 -0.000001 -0.000000 0.003231 0.000011 6.892294 7 N -0.000002 -0.000006 -0.000000 -0.014392 0.263476 0.000002 8 N 0.000000 0.000022 -0.000000 -0.000011 -0.075818 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.004060 0.000507 0.000000 0.221836 -0.039564 -0.003856 11 C -0.062575 -0.006085 -0.000000 -0.063838 0.003818 -0.063515 12 C 0.003685 -0.001116 0.000000 -0.045879 0.240291 -0.003149 13 C -0.000249 -0.060311 0.000026 -0.056543 -0.012954 0.000015 14 C 0.003722 0.000091 -0.000000 -0.003348 -0.000092 -0.007244 15 C 0.299129 -0.000010 0.000000 -0.003710 0.000474 0.448619 16 C -0.000064 0.268986 0.003428 0.003394 -0.000645 -0.000001 17 C 0.000004 0.003030 0.003284 -0.007550 0.000739 0.000002 18 C -0.081609 -0.000000 -0.000000 0.000352 -0.000005 0.429251 19 C -0.000001 -0.038658 -0.038066 -0.000053 -0.000028 0.000000 20 C -0.000000 -0.000017 -0.041561 0.001015 0.000011 0.000000 21 C -0.000003 0.000708 0.000000 -0.000213 0.384853 -0.000000 22 C 0.317913 0.000000 0.000000 -0.000012 -0.000001 -0.113160 23 C -0.000000 0.002559 0.285981 -0.000017 0.000022 0.000000 24 C 0.003769 0.000000 -0.000000 0.000015 -0.000000 -0.066876 25 C 0.000000 -0.000002 -0.000000 0.000209 -0.105945 -0.000000 26 C 0.000267 0.000000 0.000000 0.000000 0.000000 0.005163 27 C 0.000160 -0.000000 0.000000 -0.000065 0.000000 -0.009577 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000842 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001128 0.012397 0.000000 0.003324 0.000026 0.003826 33 H -0.001987 0.000196 0.000000 -0.000418 -0.035488 0.001705 34 H 0.002416 0.010084 0.000000 0.003764 -0.031421 0.000183 35 H 0.000263 -0.000002 -0.000000 0.007824 -0.000002 0.008491 36 H -0.000170 0.000007 0.000000 -0.000475 -0.000001 0.000326 37 H 0.000872 -0.000000 0.000000 0.000228 0.000001 -0.000264 38 H 0.000008 0.000002 0.000000 0.287290 -0.007115 -0.000002 39 H -0.000000 -0.000021 -0.000023 0.019985 0.000060 -0.000000 40 H 0.000000 -0.000659 -0.001817 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001140 0.000004 -0.000001 0.000000 42 H -0.000000 0.001683 -0.000000 0.000001 -0.042931 0.000000 43 H -0.029909 0.000000 -0.000000 -0.000000 0.000000 0.004347 44 H 0.000000 -0.000000 0.000000 0.000004 0.005247 -0.000000 45 H -0.000017 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000136 -0.000000 -0.000000 0.000272 -0.000000 0.018084 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 -0.004060 -0.062575 0.003685 2 F -0.000006 0.000022 0.000000 0.000507 -0.006085 -0.001116 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.014392 -0.000011 -0.000000 0.221836 -0.063838 -0.045879 5 N 0.263476 -0.075818 0.000000 -0.039564 0.003818 0.240291 6 N 0.000002 0.000000 -0.000000 -0.003856 -0.063515 -0.003149 7 N 6.829798 -0.064270 -0.000000 0.000721 0.000087 -0.058121 8 N -0.064270 6.753325 0.000000 -0.000146 0.000000 0.005875 9 N -0.000000 0.000000 6.714829 -0.000000 0.000000 0.000000 10 C 0.000721 -0.000146 -0.000000 4.969201 0.350486 0.334944 11 C 0.000087 0.000000 0.000000 0.350486 5.107719 -0.052279 12 C -0.058121 0.005875 0.000000 0.334944 -0.052279 5.024193 13 C -0.001884 -0.000772 0.000000 0.278902 -0.064683 -0.069930 14 C -0.000002 -0.000000 -0.000000 -0.043898 0.364362 0.005653 15 C -0.000020 -0.000000 0.000000 -0.041092 0.324112 -0.008613 16 C 0.000068 -0.000264 0.000000 -0.048353 0.000471 -0.005783 17 C 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-0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000281 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 -0.000003 -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 -0.000117 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.487371 -0.000000 0.002333 -0.000011 -0.000001 0.000000 44 H -0.000000 0.521615 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002333 -0.000000 0.562520 -0.000137 -0.004868 0.000016 46 H -0.000011 -0.000000 -0.000137 0.549531 0.000015 -0.004874 47 H -0.000001 -0.000000 -0.004868 0.000015 0.546246 -0.000137 48 H 0.000000 0.000000 0.000016 -0.004874 -0.000137 0.547861 Mulliken charges: 1 1 S 0.293484 2 F -0.304739 3 F -0.303029 4 O -0.573395 5 N -0.287114 6 N -0.461484 7 N -0.320541 8 N -0.509528 9 N -0.519643 10 C 0.206295 11 C -0.120240 12 C -0.075404 13 C 0.011212 14 C -0.327390 15 C 0.041586 16 C 0.321245 17 C -0.130750 18 C 0.247284 19 C -0.199954 20 C -0.156926 21 C 0.291009 22 C -0.358435 23 C 0.350197 24 C 0.061520 25 C 0.226184 26 C -0.132795 27 C -0.125529 28 C -0.093030 29 C -0.085644 30 C 0.042981 31 C 0.257136 32 H 0.141883 33 H 0.177998 34 H 0.162810 35 H 0.142397 36 H 0.125119 37 H 0.128488 38 H 0.338407 39 H 0.140252 40 H 0.155485 41 H 0.142219 42 H 0.175803 43 H 0.180863 44 H 0.152976 45 H 0.134332 46 H 0.142064 47 H 0.147688 48 H 0.146654 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293484 2 F -0.304739 3 F -0.303029 4 O -0.234988 5 N -0.287114 6 N -0.461484 7 N -0.320541 8 N -0.509528 9 N -0.519643 10 C 0.206295 11 C 0.021642 12 C 0.265404 13 C 0.011212 14 C 0.068614 15 C 0.041586 16 C 0.321245 17 C 0.009502 18 C 0.247284 19 C -0.044469 20 C -0.014706 21 C 0.466812 22 C -0.177572 23 C 0.350197 24 C 0.061520 25 C 0.379160 26 C 0.001537 27 C 0.016535 28 C 0.054659 29 C 0.061010 30 C 0.042981 31 C 0.257136 Electronic spatial extent (au): = 17283.3834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0158 Y= -3.1068 Z= 5.3052 Tot= 7.9344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8449 YY= -188.3344 ZZ= -164.8267 XY= -1.8210 XZ= 27.4067 YZ= -5.5765 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8429 YY= 13.6676 ZZ= 37.1753 XY= -1.8210 XZ= 27.4067 YZ= -5.5765 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -607.0080 YYY= 18.4662 ZZZ= -36.1158 XYY= 10.5051 XXY= -123.9509 XXZ= 230.0111 XZZ= -28.0356 YZZ= 13.5622 YYZ= -36.6428 XYZ= 28.2806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25745.7636 YYYY= -2623.4476 ZZZZ= -1985.9363 XXXY= -291.2418 XXXZ= 1804.0035 YYYX= 479.3540 YYYZ= 6.2425 ZZZX= 99.6990 ZZZY= 97.7192 XXYY= -3788.9973 XXZZ= -3431.8071 YYZZ= -785.2953 XXYZ= 44.0916 YYXZ= 73.2188 ZZXY= 19.6374 N-N= 3.115469144471D+03 E-N=-1.043456729390D+04 KE= 1.783951979201D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPW6B95D3\6-31G(d,p)\C22H17F2N 5O1S1\JACOL\16-Jun-2023\0\\# PW6B95D3/6-31g(d,p) nosymm opt=vtight fre q int=ultrafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0.7 46124206,-1.5654664853,2.6002778732\F,-3.5573716058,-0.9532992295,1.73 06970882\F,-6.923471901,-0.9569779223,-1.511521891\O,-0.782676864,0.32 15535288,-1.2110398906\N,-2.189106734,1.9860132316,0.8144582308\N,1.56 48031029,-1.0418734127,0.2343863937\N,-1.9811176049,2.7289382681,-0.29 36054502\N,-3.8045708629,3.4551438064,0.8096146057\N,8.6653506735,0.76 36606851,-1.7455278384\C,-1.5037363375,-0.1821538068,-0.113744613\C,-0 .8632298651,-1.5436738297,0.2728053121\C,-1.3799561244,0.8138998783,1. 0587783505\C,-2.9685270651,-0.3943760125,-0.4869645421\C,-0.7743018457 ,-2.4713982987,-0.9355624063\C,0.4930589753,-1.3617560992,0.8874334304 \C,-3.9295569849,-0.7721878312,0.4435345431\C,-3.4072213768,-0.2147076 158,-1.7959663109\C,2.657875365,-0.933082956,1.0626832907\C,-5.2606004 292,-0.9679069994,0.1347662247\C,-4.7340643684,-0.4006694278,-2.159108 1741\C,-3.2848565694,2.4222097706,1.4483326473\C,2.398485071,-1.180479 413,2.3834689895\C,-5.6373438551,-0.7744572502,-1.1820963379\C,3.95510 21912,-0.5729214401,0.4811957418\C,-2.974942017,3.596994378,-0.2485546 947\C,5.1209804546,-0.5314154961,1.2534423186\C,4.035290207,-0.2621641 739,-0.8801801412\C,6.3327622875,-0.1873212461,0.6871135852\C,5.242401 4191,0.0825622585,-1.4581329521\C,6.3998533765,0.1221930682,-0.6755466 962\C,7.6496403876,0.4762503401,-1.2656788867\H,-1.5169395523,-1.98510 44861,1.0257137313\H,-0.3374330626,1.1152211743,1.1436800487\H,-1.7040 895665,0.3774153904,1.9983121198\H,-0.1007020883,-2.0483561851,-1.6763 959621\H,-1.7557409915,-2.6074317411,-1.3866907665\H,-0.3940290726,-3. 4451958063,-0.632505025\H,-1.0255415392,1.2579679561,-1.3014475381\H,- 2.6793102957,0.0721634744,-2.5399046499\H,-5.9718643346,-1.2565887487, 0.8928917015\H,-5.067173422,-0.2604157422,-3.1764008344\H,-3.652500759 ,1.9688206362,2.3535717488\H,3.0731587044,-1.1590239506,3.2217600309\H ,-3.0967707941,4.3561930065,-1.0027532526\H,5.0867847641,-0.7744057449 ,2.3058583646\H,3.1348989834,-0.2944335575,-1.4749885843\H,7.228207978 1,-0.1589370137,1.290651353\H,5.295567742,0.3217970712,-2.5103292858\\ Version=ES64L-G16RevA.03\HF=-1797.5586659\RMSD=1.527e-09\RMSF=1.834e-0 6\Dipole=-1.9733483,-1.2223154,2.0872165\Quadrupole=-37.8004759,10.161 5397,27.6389363,-1.3538896,20.3762081,-4.1460063\PG=C01 [X(C22H17F2N5O 1S1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 18 hours 52 minutes 4.0 seconds. Elapsed time: 0 days 4 hours 43 minutes 23.3 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 16 04:07:45 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95D3/6-31G(d,p) F req ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-76,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-78529.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.746124206,-1.5654664853,2.6002778732 F,0,-3.5573716058,-0.9532992295,1.7306970882 F,0,-6.923471901,-0.9569779223,-1.511521891 O,0,-0.782676864,0.3215535288,-1.2110398906 N,0,-2.189106734,1.9860132316,0.8144582308 N,0,1.5648031029,-1.0418734127,0.2343863937 N,0,-1.9811176049,2.7289382681,-0.2936054502 N,0,-3.8045708629,3.4551438064,0.8096146057 N,0,8.6653506735,0.7636606851,-1.7455278384 C,0,-1.5037363375,-0.1821538068,-0.113744613 C,0,-0.8632298651,-1.5436738297,0.2728053121 C,0,-1.3799561244,0.8138998783,1.0587783505 C,0,-2.9685270651,-0.3943760125,-0.4869645421 C,0,-0.7743018457,-2.4713982987,-0.9355624063 C,0,0.4930589753,-1.3617560992,0.8874334304 C,0,-3.9295569849,-0.7721878312,0.4435345431 C,0,-3.4072213768,-0.2147076158,-1.7959663109 C,0,2.657875365,-0.933082956,1.0626832907 C,0,-5.2606004292,-0.9679069994,0.1347662247 C,0,-4.7340643684,-0.4006694278,-2.1591081741 C,0,-3.2848565694,2.4222097706,1.4483326473 C,0,2.398485071,-1.180479413,2.3834689895 C,0,-5.6373438551,-0.7744572502,-1.1820963379 C,0,3.9551021912,-0.5729214401,0.4811957418 C,0,-2.974942017,3.596994378,-0.2485546947 C,0,5.1209804546,-0.5314154961,1.2534423186 C,0,4.035290207,-0.2621641739,-0.8801801412 C,0,6.3327622875,-0.1873212461,0.6871135852 C,0,5.2424014191,0.0825622585,-1.4581329521 C,0,6.3998533765,0.1221930682,-0.6755466962 C,0,7.6496403876,0.4762503401,-1.2656788867 H,0,-1.5169395523,-1.9851044861,1.0257137313 H,0,-0.3374330626,1.1152211743,1.1436800487 H,0,-1.7040895665,0.3774153904,1.9983121198 H,0,-0.1007020883,-2.0483561851,-1.6763959621 H,0,-1.7557409915,-2.6074317411,-1.3866907665 H,0,-0.3940290726,-3.4451958063,-0.632505025 H,0,-1.0255415392,1.2579679561,-1.3014475381 H,0,-2.6793102957,0.0721634744,-2.5399046499 H,0,-5.9718643346,-1.2565887487,0.8928917015 H,0,-5.067173422,-0.2604157422,-3.1764008344 H,0,-3.652500759,1.9688206362,2.3535717488 H,0,3.0731587044,-1.1590239506,3.2217600309 H,0,-3.0967707941,4.3561930065,-1.0027532526 H,0,5.0867847641,-0.7744057449,2.3058583646 H,0,3.1348989834,-0.2944335575,-1.4749885843 H,0,7.2282079781,-0.1589370137,1.290651353 H,0,5.295567742,0.3217970712,-2.5103292858 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7434 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7104 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3521 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3401 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4063 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9716 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3502 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4451 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3389 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2952 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3758 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3203 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.321 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3521 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1595 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5535 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5435 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5264 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.526 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5001 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0904 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0885 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0855 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.39 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3922 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.087 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0887 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0885 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3803 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3882 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0796 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3686 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4665 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3833 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0789 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3821 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0796 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0771 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0763 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.3991 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.3987 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0771 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3811 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0806 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.382 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0796 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.399 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0802 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.3978 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0804 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4267 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3922 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8365 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.9205 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5928 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9738 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.927 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.5802 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6526 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2572 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.6921 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.5515 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.09 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.5506 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.6359 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.088 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.6187 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2258 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.2104 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.6071 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.9511 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.4931 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.9616 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.7754 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.343 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.9675 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.256 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.519 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.9534 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.5276 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 109.8275 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5822 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.1077 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.957 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.7508 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.5745 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8367 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.3061 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.8563 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 118.9057 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.3483 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7444 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 121.9967 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0167 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9855 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5925 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9145 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4928 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1131 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0959 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7908 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4243 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6026 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9731 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3533 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.6887 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9568 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.2504 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.7531 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9965 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4468 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3594 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.1938 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.706 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.4202 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.8739 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.8087 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6469 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5436 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8107 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.2993 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8892 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8325 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8028 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3646 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.7751 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3145 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9102 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7495 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3653 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8852 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.9583 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.9866 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0551 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0088 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0229 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3235 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.3576 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2857 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7788 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -165.5041 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.5037 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.1096 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 173.415 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8332 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.9665 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.9579 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.4046 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 112.9008 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -128.1749 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -9.7282 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.1986 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.1652 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -172.8022 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 7.5617 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2628 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.4052 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0346 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.8536 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2227 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4738 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.9807 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.4026 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4645 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8455 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.9609 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.4822 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.0912 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.057 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.6138 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.8127 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.0657 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.4912 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.0646 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.8006 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -45.4988 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.0547 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -168.9919 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 71.7087 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -48.8472 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -47.7611 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.0605 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 72.3836 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.1607 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 5.8294 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.8476 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.1623 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -53.7018 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 126.2883 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.5469 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.7365 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.7246 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -59.699 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) -179.9823 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 60.0296 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.37 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 61.3467 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.6414 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 105.7256 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -73.9189 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -130.3351 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 50.0203 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -10.6555 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 169.6999 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.3254 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.8419 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.6651 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1486 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9447 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4285 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.046 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.5808 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.6687 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.1673 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1452 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6908 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0509 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9456 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6705 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.326 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2084 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.8629 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.9135 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0153 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -175.7565 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 4.2274 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 4.3701 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -175.6461 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9858 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.0381 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1509 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7967 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8917 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0555 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1117 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9411 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8786 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.4422 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1375 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.5417 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.9274 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.0233 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0883 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9924 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.1002 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9289 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.5834 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2452 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0027 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9615 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9053 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0588 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0123 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9042 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8417 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0749 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0362 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9527 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9995 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.083 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746124 -1.565466 2.600278 2 9 0 -3.557372 -0.953299 1.730697 3 9 0 -6.923472 -0.956978 -1.511522 4 8 0 -0.782677 0.321554 -1.211040 5 7 0 -2.189107 1.986013 0.814458 6 7 0 1.564803 -1.041873 0.234386 7 7 0 -1.981118 2.728938 -0.293605 8 7 0 -3.804571 3.455144 0.809615 9 7 0 8.665351 0.763661 -1.745528 10 6 0 -1.503736 -0.182154 -0.113745 11 6 0 -0.863230 -1.543674 0.272805 12 6 0 -1.379956 0.813900 1.058778 13 6 0 -2.968527 -0.394376 -0.486965 14 6 0 -0.774302 -2.471398 -0.935562 15 6 0 0.493059 -1.361756 0.887433 16 6 0 -3.929557 -0.772188 0.443535 17 6 0 -3.407221 -0.214708 -1.795966 18 6 0 2.657875 -0.933083 1.062683 19 6 0 -5.260600 -0.967907 0.134766 20 6 0 -4.734064 -0.400669 -2.159108 21 6 0 -3.284857 2.422210 1.448333 22 6 0 2.398485 -1.180479 2.383469 23 6 0 -5.637344 -0.774457 -1.182096 24 6 0 3.955102 -0.572921 0.481196 25 6 0 -2.974942 3.596994 -0.248555 26 6 0 5.120980 -0.531415 1.253442 27 6 0 4.035290 -0.262164 -0.880180 28 6 0 6.332762 -0.187321 0.687114 29 6 0 5.242401 0.082562 -1.458133 30 6 0 6.399853 0.122193 -0.675547 31 6 0 7.649640 0.476250 -1.265679 32 1 0 -1.516940 -1.985104 1.025714 33 1 0 -0.337433 1.115221 1.143680 34 1 0 -1.704090 0.377415 1.998312 35 1 0 -0.100702 -2.048356 -1.676396 36 1 0 -1.755741 -2.607432 -1.386691 37 1 0 -0.394029 -3.445196 -0.632505 38 1 0 -1.025542 1.257968 -1.301448 39 1 0 -2.679310 0.072163 -2.539905 40 1 0 -5.971864 -1.256589 0.892892 41 1 0 -5.067173 -0.260416 -3.176401 42 1 0 -3.652501 1.968821 2.353572 43 1 0 3.073159 -1.159024 3.221760 44 1 0 -3.096771 4.356193 -1.002753 45 1 0 5.086785 -0.774406 2.305858 46 1 0 3.134899 -0.294434 -1.474989 47 1 0 7.228208 -0.158937 1.290651 48 1 0 5.295568 0.321797 -2.510329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432944 0.000000 3 F 8.723523 4.673610 0.000000 4 O 4.519316 4.240047 6.279673 0.000000 5 N 4.941431 3.369154 6.040331 2.975082 0.000000 6 N 2.557700 5.336990 8.666384 3.075525 4.857615 7 N 5.852719 4.487900 6.284597 2.841381 1.350186 8 N 7.008697 4.510418 5.880649 4.799404 2.183596 9 N 9.328720 12.822910 15.685240 9.473456 11.219043 10 C 3.786997 2.866016 5.650457 1.406309 2.456062 11 C 2.829775 3.119678 6.344649 2.384818 3.809203 12 C 3.543702 2.883679 6.361841 2.398171 1.445084 13 C 4.970025 2.361600 4.124055 2.411386 2.822667 14 C 3.954058 4.142347 6.359048 2.806517 4.993272 15 C 1.743381 4.157393 7.805368 2.977352 4.290326 16 C 5.209878 1.352076 3.580492 3.719777 3.282442 17 C 6.196918 3.606302 3.604981 2.741888 3.625092 18 C 2.533555 6.251076 9.921155 4.310607 5.663565 19 C 6.520473 2.334137 2.339984 4.850330 4.315287 20 C 7.351257 4.101291 2.349969 4.127215 4.584230 21 C 5.785961 3.398243 5.780932 4.212591 1.338929 22 C 1.710414 5.995828 10.105434 5.029552 5.790895 23 C 7.461951 3.583662 1.340134 4.976934 4.847346 24 C 3.971548 7.625169 11.066246 5.109824 6.664121 25 C 6.972315 4.996182 6.158298 4.057206 2.083937 26 C 4.692824 8.701698 12.365070 6.454022 7.743870 27 C 4.962942 8.058713 10.998901 4.864463 6.831487 28 C 6.063828 9.974494 13.459350 7.381830 8.795559 29 C 6.277197 9.416881 12.210322 6.034877 8.000944 30 C 6.748620 10.300147 13.393075 7.205223 8.914268 31 C 8.171460 11.688413 14.645483 8.433913 10.168938 32 H 2.788693 2.392694 6.060132 3.295888 4.033139 33 H 3.237570 3.871869 7.397298 2.524452 2.072525 34 H 3.184447 2.297188 6.429735 3.339470 2.055320 35 H 4.386369 4.975540 6.911474 2.509605 5.180919 36 H 4.820886 3.962339 5.426327 3.091385 5.112005 37 H 3.909503 4.669155 7.042551 3.830685 5.900342 38 H 5.131671 4.527004 6.303626 0.971611 2.522101 39 H 6.390376 4.478907 4.486603 2.329226 3.892926 40 H 6.938440 2.573651 2.603177 5.817622 4.982958 41 H 8.298651 5.180656 2.588989 4.749552 5.408943 42 H 5.648004 2.989282 5.847948 4.863726 2.123838 43 H 2.442647 6.799230 11.062432 6.058819 6.586182 44 H 7.925637 5.989542 6.567516 4.655828 3.121516 45 H 4.421967 8.665117 12.603650 6.929667 7.923559 46 H 4.891786 7.449632 10.080234 3.974482 6.227924 47 H 6.760980 10.823741 14.448498 8.406165 9.670232 48 H 7.097711 9.898824 12.326306 6.215562 8.357283 6 7 8 9 10 6 N 0.000000 7 N 5.203014 0.000000 8 N 7.027391 2.251544 0.000000 9 N 7.589321 10.923263 13.010449 0.000000 10 C 3.205659 2.955453 4.401859 10.342515 0.000000 11 C 2.479642 4.452607 5.824760 10.009561 1.553514 12 C 3.577027 2.420270 3.594024 10.429518 1.543455 13 C 4.635804 3.281380 4.147154 11.758918 1.526415 14 C 2.980559 5.376989 6.881284 10.011428 2.539311 15 C 1.295157 4.924447 6.455866 8.845125 2.526066 16 C 5.504949 4.074024 4.244993 12.875656 2.557989 17 C 5.433927 3.599432 4.518268 12.112256 2.540509 18 C 1.375761 6.063842 7.815612 6.845053 4.389406 19 C 6.826531 4.960360 4.705191 14.158600 3.846192 20 C 6.768729 4.566537 4.954248 13.456264 3.829658 21 C 6.082165 2.197309 1.320991 12.480344 3.520680 22 C 2.309284 6.452224 7.902147 7.752542 4.739205 23 C 7.344988 5.141127 5.021503 14.396192 4.310326 24 C 2.448338 6.836761 8.749040 5.378772 5.505050 25 C 6.508580 1.320317 1.352083 12.073323 4.057657 26 C 3.734359 7.966371 9.785454 4.820125 6.773334 27 C 2.820197 6.744474 8.839525 4.820643 5.592373 28 C 4.865044 8.864930 10.772562 3.501868 7.877316 29 C 4.201631 7.780659 9.917898 3.501867 6.883882 30 C 5.055763 8.785310 10.837183 2.586275 7.929374 31 C 6.448266 9.938361 12.015806 1.159537 9.249041 32 H 3.318587 4.917140 5.905612 10.904794 2.132879 33 H 3.016351 2.715064 4.196175 9.461566 2.150479 34 H 3.976364 3.295344 3.911194 11.031356 2.194093 35 H 2.727270 5.317012 7.084307 9.206297 2.809465 36 H 4.013088 5.451832 6.765817 10.958658 2.750613 37 H 3.219392 6.383857 7.831104 10.051152 3.485399 38 H 3.789187 2.023024 4.123975 9.713647 1.926982 39 H 5.191365 3.548491 4.891835 11.393443 2.707934 40 H 7.568427 5.763528 5.186957 15.009688 4.704455 41 H 7.498484 5.174020 5.593556 13.844795 4.699369 42 H 6.385568 3.221622 2.148508 13.037810 3.915550 43 H 3.348621 7.281466 8.626248 7.722906 5.746985 44 H 7.238778 2.096552 2.144189 12.320938 4.891287 45 H 4.094739 8.305774 9.959118 5.620099 7.045581 46 H 2.438407 6.058883 8.211881 5.637256 4.835549 47 H 5.828330 9.780663 11.619603 3.483525 8.844191 48 H 4.828216 7.978618 10.180983 3.483619 7.226903 11 12 13 14 15 11 C 0.000000 12 C 2.538289 0.000000 13 C 2.516031 2.524442 0.000000 14 C 1.526019 3.890681 3.054486 0.000000 15 C 1.500127 2.875939 3.848035 2.482101 0.000000 16 C 3.166497 3.065072 1.390018 3.839904 4.483767 17 C 3.538059 3.649302 1.392199 3.572844 4.871195 18 C 3.659906 4.399551 5.860718 4.259019 2.213798 19 C 4.437052 4.368986 2.443172 4.851079 5.816031 20 C 4.712114 4.804166 2.431713 4.633001 6.126004 21 C 4.793159 2.523303 3.431996 5.994434 5.376398 22 C 3.901999 4.473139 6.136951 4.769593 2.429328 23 C 5.049812 5.066532 2.783928 5.156507 6.496900 24 C 4.919564 5.542538 6.993272 5.289488 3.573938 25 C 5.581901 3.463916 3.998489 6.491547 6.156842 26 C 6.147934 6.641532 8.275743 6.581005 4.716046 27 C 5.192990 5.851698 7.016093 5.293010 4.108645 28 C 7.334415 7.786309 9.377383 7.639401 5.959997 29 C 6.551299 7.122171 8.281907 6.557173 5.490354 30 C 7.511782 8.000736 9.384506 7.633009 6.287705 31 C 8.883467 9.330098 10.682222 8.930868 7.696156 32 H 1.090444 2.802549 2.631676 2.152811 2.108976 33 H 2.846859 1.088511 3.443914 4.168686 2.625033 34 H 2.715696 1.085498 2.893279 4.193789 3.014338 35 H 2.153030 4.160550 3.517786 1.086985 2.719778 36 H 2.163812 4.222208 2.679174 1.088689 3.432266 37 H 2.157666 4.687471 3.994587 1.088454 2.727244 38 H 3.217734 2.427648 2.677464 3.755684 3.736349 39 H 3.717582 3.897308 2.125057 3.559870 4.885356 40 H 5.154131 5.039847 3.415765 5.642133 6.465781 41 H 5.587210 5.717208 3.413990 5.323396 6.974517 42 H 4.944415 2.859159 3.757814 6.230407 5.516155 43 H 4.933502 5.329273 7.130308 5.814517 3.485268 44 H 6.436162 4.443558 4.780208 7.212100 7.011036 45 H 6.334647 6.774707 8.534186 6.909336 4.843473 46 H 4.538768 5.294553 6.183687 4.506884 3.701288 47 H 8.271933 8.666064 10.353200 8.622277 6.853582 48 H 7.011177 7.585731 8.538277 6.864776 6.119088 16 17 18 19 20 16 C 0.000000 17 C 2.366217 0.000000 18 C 6.618421 6.743392 0.000000 19 C 1.380333 2.780297 7.972735 0.000000 20 C 2.749365 1.388152 8.081100 2.420921 0.000000 21 C 3.410196 4.182557 6.835406 4.137863 4.804423 22 C 6.631302 7.218492 1.368562 7.985201 8.492136 23 C 2.357799 2.379832 8.595049 1.383288 1.382094 24 C 7.887267 7.714765 1.466507 9.230666 9.083088 25 C 4.525487 4.136474 7.346399 5.119521 4.767184 26 C 9.089893 9.062529 2.502921 10.450798 10.429981 27 C 8.090188 7.498793 2.474292 9.377727 8.863206 28 C 10.281858 10.051553 3.768555 11.632732 11.428961 29 C 9.405943 8.661321 3.750443 10.674917 10.012729 30 C 10.428278 9.876617 4.258809 11.739298 11.244486 31 C 11.771059 11.091114 5.685526 13.066031 12.446821 32 H 2.762394 3.830059 4.305484 3.980386 4.796188 33 H 4.117751 4.453519 3.629598 5.440120 5.704095 34 H 2.948156 4.200930 4.649682 4.234556 5.202913 35 H 4.558820 3.782808 4.044272 5.574247 4.941248 36 H 3.382798 2.935988 5.318166 4.157753 3.786402 37 H 4.561008 4.568263 4.300988 5.514452 5.516844 38 H 3.949658 2.843540 4.894628 4.995293 4.152084 39 H 3.343195 1.079627 6.517263 3.859879 2.142567 40 H 2.146529 3.859128 8.637470 1.078883 3.402859 41 H 3.828840 2.159428 8.837347 3.391428 1.079591 42 H 3.352332 4.695383 7.064580 4.016647 5.210426 43 H 7.543620 8.250130 2.210231 8.889184 9.512180 44 H 5.393104 4.649591 8.084456 5.858511 5.161940 45 H 9.206665 9.449146 2.733178 10.574472 10.794660 46 H 7.335906 6.550475 2.659925 8.574922 7.899360 47 H 11.206668 11.074415 4.641036 12.568247 12.452118 48 H 9.748079 8.748525 4.615037 10.958675 10.061751 21 22 23 24 25 21 C 0.000000 22 C 6.793690 0.000000 23 C 4.761516 8.800719 0.000000 24 C 7.894502 2.531961 9.737668 0.000000 25 C 2.087006 7.656731 5.202833 8.120729 0.000000 26 C 8.911789 3.018315 11.033243 1.399057 9.211065 27 C 8.137099 3.764816 9.690895 1.398694 8.027167 28 C 9.994383 4.398013 12.129391 2.417511 10.091079 29 C 9.307826 4.943788 10.916938 2.418221 9.018816 30 C 10.178141 5.202450 12.081171 2.792498 10.007165 31 C 11.433103 6.605730 13.345981 4.219235 11.120042 32 H 4.767448 4.221548 4.828853 5.677500 5.908414 33 H 3.238570 3.780551 6.088446 4.659889 3.879944 34 H 2.642439 4.405281 5.187706 5.935590 4.126641 35 H 6.315752 4.845787 5.702767 4.825107 6.493841 36 H 5.972675 5.788600 4.297499 6.343655 6.424695 37 H 6.863907 4.692886 5.909928 5.329656 7.510058 38 H 3.744497 5.590044 5.041202 5.597927 3.221768 39 H 4.668559 7.182808 3.363090 7.318375 4.214513 40 H 4.589345 8.502374 2.156370 9.958994 5.817363 41 H 5.635716 9.353862 2.136957 9.740489 5.275351 42 H 1.077117 6.821540 4.895521 8.236617 3.143421 43 H 7.509636 1.076279 9.768045 2.938032 8.440516 44 H 3.127857 8.504063 5.728023 8.730818 1.077052 45 H 9.002115 2.719903 11.277090 2.156547 9.519748 46 H 7.559049 4.026795 8.790248 2.139380 7.346939 47 H 10.826436 5.056088 13.115478 3.397031 10.980913 48 H 9.680208 5.882107 11.067725 3.398028 9.178446 26 27 28 29 30 26 C 0.000000 27 C 2.409059 0.000000 28 C 1.381139 2.782155 0.000000 29 C 2.782868 1.382021 2.421530 0.000000 30 C 2.404936 2.404322 1.398979 1.397751 0.000000 31 C 3.708839 3.709096 2.447017 2.446800 1.426738 32 H 6.799048 6.117860 8.060055 7.492225 8.367234 33 H 5.702433 5.011378 6.811503 6.242625 7.048881 34 H 6.925488 6.452539 8.162668 7.764515 8.537479 35 H 6.176652 4.575027 7.102048 5.756493 6.926053 36 H 7.653068 6.268403 8.693761 7.497678 8.629617 37 H 6.516306 5.460028 7.589787 6.700454 7.673653 38 H 6.892684 5.300970 7.758084 6.379125 7.537787 39 H 8.694730 6.924761 9.575930 7.995239 9.268740 40 H 11.122368 10.211553 12.352713 11.536048 12.546730 41 H 11.112850 9.387624 12.037052 10.457409 11.742801 42 H 9.188876 8.633457 10.350435 9.859328 10.659991 43 H 2.908907 4.307664 4.241893 5.305521 5.281800 44 H 9.823979 8.497679 10.602607 9.381529 10.402869 45 H 1.080645 3.393947 2.125432 3.863449 3.378878 46 H 3.383048 1.079603 3.861669 2.141022 3.387124 47 H 2.140218 3.862368 1.080225 3.399642 2.152008 48 H 3.863215 2.141657 3.399796 1.080360 2.150748 31 32 33 34 35 31 C 0.000000 32 H 9.763961 0.000000 33 H 8.366997 3.319212 0.000000 34 H 9.907354 2.561732 1.772711 0.000000 35 H 8.161503 3.051414 4.244655 4.686011 0.000000 36 H 9.898734 2.502801 4.719377 4.513339 1.770776 37 H 8.971024 2.478404 4.894429 4.821806 1.768307 38 H 8.710404 4.021775 2.544115 3.481984 3.453649 39 H 10.415093 4.277510 4.487890 4.651843 3.448401 40 H 13.899912 4.516053 6.118431 4.701683 6.457452 41 H 12.880640 5.765109 6.551788 6.204419 5.487493 42 H 11.960984 4.685867 3.630722 2.540686 6.707729 43 H 6.614788 5.155001 4.595949 5.165227 5.903917 44 H 11.428405 6.842704 4.767077 5.174614 7.102709 45 H 4.570366 6.834745 5.860332 6.894726 6.662681 46 H 4.584829 5.545402 4.571831 5.994248 3.685909 47 H 2.667563 8.937711 7.673591 8.976324 8.129342 48 H 2.667334 8.014715 6.761065 8.326232 5.952546 36 37 38 39 40 36 H 0.000000 37 H 1.767740 0.000000 38 H 3.934688 4.792290 0.000000 39 H 3.059920 4.607874 2.382196 0.000000 40 H 4.979656 6.182967 5.966928 4.938683 0.000000 41 H 4.435891 6.201009 4.706987 2.493517 4.286020 42 H 6.207201 6.988982 4.556906 5.337651 4.232765 43 H 6.830372 5.665980 6.565105 8.234288 9.340535 44 H 7.101960 8.264597 3.738744 4.570560 6.585055 45 H 7.988433 6.768044 7.382664 9.192950 11.158974 46 H 5.410741 4.805249 4.444022 5.922286 9.458633 47 H 9.688892 8.520359 8.766469 10.624758 13.251602 48 H 7.717765 7.077286 6.503402 7.978839 11.875531 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392736 7.468042 0.000000 44 H 5.469946 4.156116 9.291510 0.000000 45 H 11.550854 9.159841 2.245328 10.209825 0.000000 46 H 8.376751 8.114739 4.776063 7.790060 4.281943 47 H 13.082097 11.137638 4.689754 11.500056 2.448498 48 H 10.400434 10.316887 6.323668 9.432947 4.943775 46 47 48 46 H 0.000000 47 H 4.941893 0.000000 48 H 2.473896 4.291114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900272 0.0620533 0.0603306 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5089616327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4691444710 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-78529.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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3395 3106. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2424 932. Error on total polarization charges = 0.01025 SCF Done: E(RPW6B95D3) = -1797.55866589 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13936607D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 3.94D+02 9.88D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 6.58D+01 1.62D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.81D-01 1.72D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 4.55D-03 8.17D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.24D-05 3.35D-04. 137 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D-08 1.38D-05. 63 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.50D-11 4.44D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 4.68D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-15 Solved reduced A of dimension 923 with 147 vectors. Isotropic polarizability for W= 0.000000 361.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30213 -24.91779 -24.90645 -19.32183 -14.58152 Alpha occ. eigenvalues -- -14.51923 -14.48895 -14.48674 -14.48130 -10.41133 Alpha occ. eigenvalues -- -10.40749 -10.39599 -10.38471 -10.38398 -10.36579 Alpha occ. eigenvalues -- -10.36451 -10.35832 -10.35784 -10.35735 -10.34906 Alpha occ. eigenvalues -- -10.34301 -10.33860 -10.33608 -10.33515 -10.33244 Alpha occ. eigenvalues -- -10.32932 -10.32835 -10.32805 -10.32396 -10.32227 Alpha occ. eigenvalues -- -10.29905 -8.08969 -6.02637 -6.02295 -6.02039 Alpha occ. eigenvalues -- -1.27612 -1.26849 -1.12763 -1.07211 -1.00726 Alpha occ. eigenvalues -- -0.94562 -0.94235 -0.90870 -0.90674 -0.88326 Alpha occ. eigenvalues -- -0.85367 -0.83463 -0.82499 -0.79847 -0.79161 Alpha occ. eigenvalues -- -0.79103 -0.77119 -0.75333 -0.69751 -0.68064 Alpha occ. eigenvalues -- -0.66325 -0.66219 -0.66114 -0.64920 -0.62984 Alpha occ. eigenvalues -- -0.62257 -0.61001 -0.58986 -0.58153 -0.56948 Alpha occ. eigenvalues -- -0.56397 -0.55871 -0.54306 -0.53825 -0.52008 Alpha occ. eigenvalues -- -0.51667 -0.50771 -0.49896 -0.49420 -0.49156 Alpha occ. eigenvalues -- -0.48446 -0.47794 -0.47048 -0.46748 -0.46091 Alpha occ. eigenvalues -- -0.45605 -0.45441 -0.45243 -0.44995 -0.44298 Alpha occ. eigenvalues -- -0.43300 -0.42218 -0.42037 -0.41158 -0.40946 Alpha occ. eigenvalues -- -0.39565 -0.39377 -0.38802 -0.38484 -0.38119 Alpha occ. eigenvalues -- -0.37975 -0.37809 -0.37492 -0.37089 -0.36510 Alpha occ. eigenvalues -- -0.35276 -0.34605 -0.32122 -0.31341 -0.31119 Alpha occ. eigenvalues -- -0.30829 -0.29870 -0.29399 -0.28974 -0.28575 Alpha occ. eigenvalues -- -0.27844 -0.26491 -0.24230 Alpha virt. eigenvalues -- -0.05811 -0.02315 -0.00993 -0.00677 0.00108 Alpha virt. eigenvalues -- 0.00640 0.02117 0.04255 0.04590 0.05288 Alpha virt. eigenvalues -- 0.09040 0.09531 0.10666 0.11508 0.11761 Alpha virt. eigenvalues -- 0.13017 0.13349 0.13873 0.14643 0.15305 Alpha virt. eigenvalues -- 0.15546 0.15837 0.16097 0.16513 0.17315 Alpha virt. eigenvalues -- 0.17997 0.18079 0.18333 0.19269 0.19300 Alpha virt. eigenvalues -- 0.19729 0.20492 0.21183 0.21735 0.21984 Alpha virt. eigenvalues -- 0.22603 0.22909 0.23282 0.24463 0.25407 Alpha virt. eigenvalues -- 0.26033 0.26402 0.26896 0.27891 0.28453 Alpha virt. eigenvalues -- 0.29941 0.30856 0.31166 0.31450 0.33234 Alpha virt. eigenvalues -- 0.33898 0.34298 0.35101 0.36242 0.37680 Alpha virt. eigenvalues -- 0.38661 0.38996 0.39706 0.41113 0.41323 Alpha virt. eigenvalues -- 0.44277 0.44615 0.44810 0.46180 0.48997 Alpha virt. eigenvalues -- 0.49590 0.50579 0.50769 0.51501 0.52447 Alpha virt. eigenvalues -- 0.52557 0.52674 0.53033 0.53725 0.54587 Alpha virt. eigenvalues -- 0.54758 0.55308 0.55517 0.55863 0.56868 Alpha virt. eigenvalues -- 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eigenvalues -- 1.00467 1.00887 1.01430 1.02343 1.03043 Alpha virt. eigenvalues -- 1.04672 1.04991 1.06006 1.07707 1.09805 Alpha virt. eigenvalues -- 1.10532 1.12336 1.13005 1.14071 1.15010 Alpha virt. eigenvalues -- 1.15949 1.16572 1.17661 1.17807 1.18437 Alpha virt. eigenvalues -- 1.19568 1.20228 1.21791 1.22501 1.22975 Alpha virt. eigenvalues -- 1.23793 1.24164 1.25836 1.26051 1.27578 Alpha virt. eigenvalues -- 1.28416 1.29386 1.30955 1.31366 1.31916 Alpha virt. eigenvalues -- 1.32803 1.33376 1.34885 1.35651 1.36436 Alpha virt. eigenvalues -- 1.37003 1.37543 1.37629 1.38052 1.38637 Alpha virt. eigenvalues -- 1.38874 1.39308 1.39792 1.40489 1.41942 Alpha virt. eigenvalues -- 1.43725 1.43911 1.44208 1.45286 1.45883 Alpha virt. eigenvalues -- 1.47013 1.48314 1.49045 1.50079 1.50371 Alpha virt. eigenvalues -- 1.51995 1.52355 1.52904 1.54129 1.54822 Alpha virt. eigenvalues -- 1.57949 1.59637 1.61845 1.62320 1.63309 Alpha virt. eigenvalues -- 1.64634 1.65975 1.67858 1.69082 1.70679 Alpha 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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 -0.000356 -0.000000 0.000000 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 0.005257 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002727 -0.000226 0.000112 0.000003 0.000000 44 H 0.403676 -0.000000 0.000000 -0.000000 -0.000000 0.000000 45 H -0.000000 0.372035 0.004945 -0.032790 0.000521 0.003717 46 H -0.000000 0.004905 0.374752 0.000453 -0.035077 0.003956 47 H 0.000000 -0.028240 0.000572 0.378178 0.004147 -0.040705 48 H 0.000000 0.000510 -0.028659 0.004220 0.378935 -0.041691 31 32 33 34 35 36 1 S -0.000000 -0.001128 -0.001987 0.002416 0.000263 -0.000170 2 F 0.000000 0.012397 0.000196 0.010084 -0.000002 0.000007 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003324 -0.000418 0.003764 0.007824 -0.000475 5 N -0.000000 0.000026 -0.035488 -0.031421 -0.000002 -0.000001 6 N -0.000000 0.003826 0.001705 0.000183 0.008491 0.000326 7 N -0.000000 0.000007 0.000167 0.004162 0.000001 0.000001 8 N -0.000000 -0.000000 -0.000216 0.000251 0.000000 -0.000000 9 N 0.905767 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.033109 -0.036349 -0.025927 -0.007980 -0.007177 11 C 0.000000 0.379562 -0.009069 -0.002272 -0.033245 -0.032279 12 C 0.000000 -0.005459 0.375387 0.366068 0.000257 0.000085 13 C 0.000000 -0.011624 0.006395 -0.004763 -0.000598 0.008047 14 C -0.000000 -0.032200 -0.000170 -0.000052 0.391656 0.381162 15 C 0.000000 -0.034595 0.004186 0.000509 -0.010702 0.005921 16 C 0.000000 0.001572 0.000140 0.001575 -0.000022 0.000600 17 C -0.000000 0.000141 -0.000084 -0.000517 0.000461 0.002004 18 C 0.000002 -0.000091 0.001104 -0.000013 0.000121 -0.000004 19 C 0.000000 0.000114 0.000003 0.000322 0.000002 -0.000141 20 C -0.000000 0.000034 0.000002 0.000005 0.000005 0.000005 21 C -0.000000 -0.000016 0.002287 -0.002360 -0.000000 0.000000 22 C -0.000000 0.000096 -0.000051 -0.000076 0.000033 0.000002 23 C 0.000000 -0.000026 -0.000000 -0.000008 -0.000000 -0.000007 24 C 0.001329 0.000003 -0.000022 0.000000 -0.000035 -0.000000 25 C 0.000000 0.000000 0.000113 -0.000299 -0.000000 -0.000000 26 C 0.005152 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004833 0.000000 -0.000003 0.000000 -0.000029 0.000000 28 C -0.039258 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.039751 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.241929 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.675944 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.575294 0.000225 0.002624 0.004615 -0.002891 33 H -0.000000 0.000225 0.534589 -0.021116 0.000017 -0.000000 34 H -0.000000 0.002624 -0.021116 0.532120 -0.000001 -0.000002 35 H -0.000000 0.004615 0.000017 -0.000001 0.550459 -0.026633 36 H -0.000000 -0.002891 -0.000000 -0.000002 -0.026633 0.573209 37 H 0.000000 -0.004382 0.000001 -0.000009 -0.027536 -0.026688 38 H 0.000000 -0.000199 0.000530 0.000106 -0.000174 -0.000060 39 H 0.000000 -0.000019 -0.000022 -0.000036 0.000077 0.000044 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 -0.000052 0.001869 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000005 -0.000000 -0.000000 45 H -0.000220 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000202 0.000000 0.000012 -0.000000 0.000281 -0.000000 47 H -0.006243 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.006418 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000872 0.000008 -0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000021 -0.000659 0.000001 0.001683 3 F 0.000000 0.000000 -0.000023 -0.001817 -0.001140 -0.000000 4 O 0.000228 0.287290 0.019985 0.000000 0.000004 0.000001 5 N 0.000001 -0.007115 0.000060 0.000000 -0.000001 -0.042931 6 N -0.000264 -0.000002 -0.000000 -0.000000 0.000000 0.000000 7 N 0.000000 0.050025 -0.000048 0.000000 -0.000001 0.003200 8 N 0.000000 0.000266 -0.000002 -0.000000 0.000000 -0.028938 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004763 -0.030368 -0.013919 -0.000090 -0.000102 0.000015 11 C -0.030216 0.006838 -0.000145 0.000002 0.000001 0.000009 12 C -0.000074 -0.007928 0.000575 0.000001 0.000001 0.001338 13 C 0.000066 -0.000237 -0.039776 0.005613 0.003970 -0.000036 14 C 0.384795 -0.000038 0.000446 0.000000 -0.000001 -0.000000 15 C -0.001973 0.000015 -0.000029 -0.000000 -0.000000 0.000001 16 C 0.000045 0.000110 0.005432 -0.028979 0.000271 -0.000009 17 C -0.000000 0.000517 0.369606 -0.000186 -0.031335 -0.000013 18 C -0.000077 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000165 0.360438 0.005866 -0.000031 20 C 0.000002 -0.000085 -0.028225 0.005632 0.371333 0.000006 21 C 0.000000 0.001056 -0.000000 0.000008 0.000000 0.391813 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003282 -0.029728 -0.035126 -0.000005 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000356 0.000019 -0.000000 0.000000 0.005257 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 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 -0.004382 -0.000199 -0.000019 0.000005 0.000000 -0.000008 33 H 0.000001 0.000530 -0.000022 -0.000000 -0.000000 -0.000052 34 H -0.000009 0.000106 -0.000036 -0.000001 -0.000000 0.001869 35 H -0.027536 -0.000174 0.000077 0.000000 -0.000000 0.000000 36 H -0.026688 -0.000060 0.000044 -0.000001 -0.000003 -0.000000 37 H 0.572000 0.000004 0.000009 -0.000000 0.000000 0.000000 38 H 0.000004 0.361657 -0.000225 -0.000000 0.000002 -0.000018 39 H 0.000009 -0.000225 0.547494 0.000010 -0.004964 0.000000 40 H -0.000000 -0.000000 0.000010 0.534361 -0.000114 0.000020 41 H 0.000000 0.000002 -0.004964 -0.000114 0.549119 -0.000000 42 H 0.000000 -0.000018 0.000000 0.000020 -0.000000 0.491142 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000117 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 -0.029909 0.000000 -0.000017 0.000136 -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 0.000272 -0.000000 -0.000000 5 N 0.000000 0.005247 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004347 -0.000000 0.000014 0.018084 0.000001 -0.000002 7 N 0.000000 -0.048124 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041059 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000549 0.000540 10 C 0.000000 0.000007 -0.000000 0.000001 -0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000075 0.000000 0.000000 12 C 0.000001 -0.000153 0.000000 -0.000000 0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000007 -0.000000 -0.000000 15 C 0.002343 -0.000000 0.000000 -0.000402 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004105 0.000000 -0.012016 -0.012252 -0.000182 -0.000179 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 0.005931 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361466 -0.000000 0.004845 0.000710 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007272 0.000000 -0.035228 -0.042151 0.002976 0.003224 25 C 0.000000 0.403676 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002727 -0.000000 0.372035 0.004905 -0.028240 0.000510 27 C -0.000226 0.000000 0.004945 0.374752 0.000572 -0.028659 28 C 0.000112 -0.000000 -0.032790 0.000453 0.378178 0.004220 29 C 0.000003 -0.000000 0.000521 -0.035077 0.004147 0.378935 30 C 0.000000 0.000000 0.003717 0.003956 -0.040705 -0.041691 31 C 0.000000 0.000000 -0.000220 -0.000202 -0.006243 -0.006418 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000012 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 0.000281 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 -0.000003 -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 -0.000117 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.487371 -0.000000 0.002333 -0.000011 -0.000001 0.000000 44 H -0.000000 0.521615 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002333 -0.000000 0.562520 -0.000137 -0.004868 0.000016 46 H -0.000011 -0.000000 -0.000137 0.549531 0.000015 -0.004874 47 H -0.000001 -0.000000 -0.004868 0.000015 0.546246 -0.000137 48 H 0.000000 0.000000 0.000016 -0.004874 -0.000137 0.547861 Mulliken charges: 1 1 S 0.293484 2 F -0.304739 3 F -0.303029 4 O -0.573395 5 N -0.287114 6 N -0.461484 7 N -0.320541 8 N -0.509528 9 N -0.519643 10 C 0.206295 11 C -0.120240 12 C -0.075404 13 C 0.011212 14 C -0.327390 15 C 0.041586 16 C 0.321245 17 C -0.130750 18 C 0.247284 19 C -0.199954 20 C -0.156926 21 C 0.291009 22 C -0.358435 23 C 0.350197 24 C 0.061520 25 C 0.226184 26 C -0.132795 27 C -0.125529 28 C -0.093030 29 C -0.085645 30 C 0.042981 31 C 0.257136 32 H 0.141883 33 H 0.177998 34 H 0.162810 35 H 0.142397 36 H 0.125119 37 H 0.128488 38 H 0.338407 39 H 0.140252 40 H 0.155485 41 H 0.142219 42 H 0.175803 43 H 0.180863 44 H 0.152976 45 H 0.134331 46 H 0.142064 47 H 0.147688 48 H 0.146654 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293484 2 F -0.304739 3 F -0.303029 4 O -0.234988 5 N -0.287114 6 N -0.461484 7 N -0.320541 8 N -0.509528 9 N -0.519643 10 C 0.206295 11 C 0.021642 12 C 0.265404 13 C 0.011212 14 C 0.068614 15 C 0.041586 16 C 0.321245 17 C 0.009502 18 C 0.247284 19 C -0.044469 20 C -0.014706 21 C 0.466812 22 C -0.177572 23 C 0.350197 24 C 0.061520 25 C 0.379160 26 C 0.001537 27 C 0.016535 28 C 0.054659 29 C 0.061010 30 C 0.042981 31 C 0.257136 APT charges: 1 1 S -0.209727 2 F -0.662264 3 F -0.711047 4 O -0.875278 5 N -0.346134 6 N -0.677856 7 N -0.427507 8 N -0.631072 9 N -0.623355 10 C 0.675783 11 C 0.068260 12 C 0.311085 13 C -0.252028 14 C 0.005269 15 C 0.496759 16 C 0.731043 17 C 0.049246 18 C 0.097740 19 C -0.268295 20 C -0.204777 21 C 0.408946 22 C -0.035688 23 C 0.844491 24 C 0.406412 25 C 0.334748 26 C -0.223462 27 C -0.250670 28 C 0.090006 29 C 0.120142 30 C -0.180090 31 C 0.527723 32 H -0.001777 33 H -0.009654 34 H 0.055060 35 H 0.036244 36 H -0.007656 37 H -0.015883 38 H 0.476286 39 H 0.109318 40 H 0.106161 41 H 0.071913 42 H 0.117872 43 H 0.124878 44 H 0.074262 45 H 0.056027 46 H 0.103449 47 H 0.058757 48 H 0.056339 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.209727 2 F -0.662264 3 F -0.711047 4 O -0.398992 5 N -0.346134 6 N -0.677856 7 N -0.427507 8 N -0.631072 9 N -0.623355 10 C 0.675783 11 C 0.066483 12 C 0.356490 13 C -0.252028 14 C 0.017975 15 C 0.496759 16 C 0.731043 17 C 0.158564 18 C 0.097740 19 C -0.162134 20 C -0.132864 21 C 0.526819 22 C 0.089190 23 C 0.844491 24 C 0.406412 25 C 0.409010 26 C -0.167435 27 C -0.147221 28 C 0.148763 29 C 0.176481 30 C -0.180090 31 C 0.527723 Electronic spatial extent (au): = 17283.3833 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0158 Y= -3.1068 Z= 5.3052 Tot= 7.9344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8449 YY= -188.3344 ZZ= -164.8267 XY= -1.8210 XZ= 27.4067 YZ= -5.5765 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8429 YY= 13.6676 ZZ= 37.1753 XY= -1.8210 XZ= 27.4067 YZ= -5.5765 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -607.0079 YYY= 18.4662 ZZZ= -36.1158 XYY= 10.5051 XXY= -123.9509 XXZ= 230.0111 XZZ= -28.0356 YZZ= 13.5622 YYZ= -36.6428 XYZ= 28.2806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25745.7622 YYYY= -2623.4476 ZZZZ= -1985.9362 XXXY= -291.2416 XXXZ= 1804.0032 YYYX= 479.3539 YYYZ= 6.2425 ZZZX= 99.6990 ZZZY= 97.7192 XXYY= -3788.9972 XXZZ= -3431.8071 YYZZ= -785.2953 XXYZ= 44.0915 YYXZ= 73.2188 ZZXY= 19.6374 N-N= 3.115469144471D+03 E-N=-1.043456729416D+04 KE= 1.783951978931D+03 Exact polarizability: 495.015 39.011 219.599 -40.378 -52.342 370.600 Approx polarizability: 529.745 44.058 248.471 -51.746 -67.092 462.559 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.1369 -6.5660 -0.0016 -0.0012 -0.0009 4.0487 Low frequencies --- 12.0017 17.3913 23.3182 Diagonal vibrational polarizability: 62.3320549 196.5903589 73.2837293 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.7363 16.6527 23.2840 Red. masses -- 8.2640 4.6029 6.3525 Frc consts -- 0.0007 0.0008 0.0020 IR Inten -- 0.6076 0.1672 0.3184 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.15 -0.02 -0.02 -0.03 -0.06 -0.01 0.03 -0.07 2 9 0.03 0.07 0.04 0.05 -0.02 0.01 0.08 -0.00 0.02 3 9 -0.05 0.08 0.13 -0.05 0.02 0.11 -0.06 -0.09 0.16 4 8 -0.00 -0.12 -0.07 -0.03 -0.00 -0.06 -0.06 0.05 -0.09 5 7 0.11 -0.00 -0.10 0.02 -0.01 -0.02 -0.03 0.03 -0.05 6 7 -0.03 -0.05 0.00 0.00 0.00 -0.04 0.02 0.07 -0.05 7 7 0.12 -0.04 -0.12 -0.00 -0.00 -0.03 -0.10 0.02 -0.06 8 7 0.17 0.06 -0.12 0.03 0.00 0.02 -0.07 -0.01 0.01 9 7 -0.09 0.25 0.07 0.05 0.00 0.10 0.13 -0.12 0.13 10 6 0.01 -0.06 -0.04 -0.01 -0.01 -0.05 -0.02 0.04 -0.06 11 6 -0.02 -0.07 -0.01 0.00 -0.01 -0.07 0.02 0.05 -0.08 12 6 0.07 -0.02 -0.07 0.02 -0.01 -0.05 0.00 0.05 -0.07 13 6 -0.01 -0.02 0.00 -0.02 -0.00 -0.01 -0.03 0.01 -0.01 14 6 -0.04 -0.09 0.01 0.01 0.01 -0.09 0.04 0.07 -0.10 15 6 -0.02 -0.08 -0.01 -0.00 -0.02 -0.06 0.01 0.06 -0.07 16 6 0.01 0.04 0.04 0.01 -0.01 0.02 0.02 -0.01 0.03 17 6 -0.03 -0.06 0.01 -0.06 0.01 0.01 -0.08 -0.00 0.01 18 6 -0.03 -0.07 0.01 -0.01 0.00 -0.03 0.01 0.04 -0.03 19 6 -0.01 0.08 0.08 -0.00 0.00 0.06 0.01 -0.04 0.09 20 6 -0.05 -0.02 0.05 -0.07 0.02 0.05 -0.10 -0.03 0.07 21 6 0.14 0.06 -0.09 0.04 -0.00 0.01 -0.02 0.01 -0.01 22 6 -0.02 -0.12 -0.00 -0.02 -0.01 -0.04 -0.01 0.02 -0.04 23 6 -0.04 0.05 0.09 -0.04 0.02 0.07 -0.05 -0.05 0.10 24 6 -0.04 -0.01 0.02 0.00 0.01 -0.00 0.03 0.02 -0.00 25 6 0.15 -0.01 -0.13 0.00 0.00 0.00 -0.12 -0.00 -0.03 26 6 -0.02 -0.09 0.00 -0.05 0.22 0.07 0.04 -0.16 -0.00 27 6 -0.06 0.12 0.05 0.07 -0.19 -0.04 0.05 0.16 0.03 28 6 -0.04 -0.02 0.02 -0.04 0.21 0.09 0.06 -0.19 0.03 29 6 -0.07 0.18 0.06 0.08 -0.19 -0.02 0.07 0.13 0.07 30 6 -0.06 0.11 0.05 0.03 0.01 0.05 0.08 -0.05 0.07 31 6 -0.07 0.19 0.06 0.04 0.00 0.07 0.11 -0.08 0.10 32 1 -0.04 -0.04 -0.00 0.00 -0.03 -0.08 0.03 0.02 -0.09 33 1 0.09 -0.06 -0.11 0.03 -0.01 -0.07 0.00 0.07 -0.11 34 1 0.08 0.02 -0.05 0.05 -0.01 -0.04 0.05 0.04 -0.06 35 1 -0.02 -0.13 0.01 0.02 0.02 -0.07 0.05 0.09 -0.08 36 1 -0.04 -0.07 0.00 0.01 0.03 -0.10 0.05 0.08 -0.12 37 1 -0.08 -0.10 0.03 -0.01 0.00 -0.10 0.04 0.07 -0.11 38 1 0.03 -0.11 -0.09 -0.03 -0.00 -0.05 -0.09 0.04 -0.09 39 1 -0.04 -0.11 -0.02 -0.08 0.02 -0.01 -0.12 0.01 -0.02 40 1 -0.00 0.13 0.11 0.02 -0.01 0.08 0.05 -0.06 0.12 41 1 -0.07 -0.05 0.05 -0.10 0.03 0.06 -0.14 -0.04 0.08 42 1 0.14 0.10 -0.07 0.06 -0.00 0.01 0.03 0.01 0.01 43 1 -0.02 -0.14 -0.00 -0.03 -0.03 -0.03 -0.02 0.00 -0.03 44 1 0.17 -0.02 -0.15 -0.01 0.01 0.01 -0.17 -0.01 -0.03 45 1 -0.00 -0.19 -0.02 -0.10 0.39 0.10 0.02 -0.29 -0.03 46 1 -0.07 0.17 0.06 0.11 -0.34 -0.10 0.04 0.29 0.03 47 1 -0.03 -0.08 0.00 -0.08 0.37 0.15 0.07 -0.33 0.03 48 1 -0.09 0.29 0.08 0.13 -0.35 -0.05 0.09 0.25 0.09 4 5 6 A A A Frequencies -- 36.7248 42.1699 52.6176 Red. masses -- 9.6069 6.5367 7.6204 Frc consts -- 0.0076 0.0068 0.0124 IR Inten -- 0.5690 1.2791 0.7039 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.07 0.04 0.03 -0.06 -0.00 -0.07 0.20 0.01 2 9 0.04 -0.22 -0.03 -0.01 0.26 0.02 -0.00 -0.03 -0.04 3 9 -0.06 0.37 0.08 0.02 0.10 -0.02 -0.04 0.10 -0.01 4 8 0.03 -0.06 0.02 0.04 -0.02 -0.03 0.00 -0.11 -0.06 5 7 -0.05 -0.08 -0.03 -0.03 -0.02 0.00 0.04 -0.10 0.00 6 7 0.04 -0.03 0.02 0.02 -0.01 0.00 0.00 -0.08 -0.03 7 7 -0.04 -0.09 -0.04 -0.22 -0.09 -0.08 -0.04 -0.12 -0.02 8 7 -0.16 -0.20 -0.18 -0.11 -0.11 0.12 0.19 0.06 0.25 9 7 0.02 0.01 -0.02 0.01 0.06 0.01 0.01 -0.07 0.01 10 6 0.02 -0.07 0.01 0.03 0.01 -0.02 0.00 -0.10 -0.06 11 6 0.04 -0.05 0.03 0.01 0.01 0.01 0.01 -0.10 -0.05 12 6 -0.02 -0.05 0.01 0.05 0.03 -0.04 0.03 -0.11 -0.05 13 6 0.02 -0.05 0.01 0.03 0.02 -0.02 0.00 -0.08 -0.05 14 6 0.06 -0.06 0.03 -0.01 -0.03 0.04 0.05 -0.10 -0.05 15 6 0.04 -0.02 0.03 0.02 -0.01 0.01 -0.01 -0.05 -0.03 16 6 0.02 -0.08 -0.00 0.00 0.15 0.00 -0.01 -0.03 -0.04 17 6 -0.01 0.11 0.04 0.06 -0.11 -0.05 0.00 -0.10 -0.05 18 6 0.03 0.02 0.02 0.02 -0.04 -0.00 -0.04 0.08 0.00 19 6 -0.00 0.05 0.02 -0.00 0.18 0.01 -0.02 0.03 -0.02 20 6 -0.03 0.24 0.06 0.06 -0.10 -0.05 -0.01 -0.04 -0.04 21 6 -0.12 -0.14 -0.11 0.03 -0.03 0.12 0.18 0.01 0.17 22 6 0.03 0.08 0.03 0.03 -0.07 -0.01 -0.08 0.25 0.02 23 6 -0.03 0.22 0.05 0.03 0.06 -0.02 -0.02 0.03 -0.02 24 6 0.03 0.01 0.01 0.02 -0.04 -0.00 -0.03 0.06 0.00 25 6 -0.11 -0.17 -0.13 -0.26 -0.14 -0.01 0.05 -0.02 0.12 26 6 0.04 -0.01 -0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 27 6 0.02 0.03 0.01 0.02 -0.05 -0.01 -0.03 0.09 0.01 28 6 0.04 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 29 6 0.02 0.03 0.01 0.02 -0.03 -0.00 -0.02 0.07 0.01 30 6 0.02 0.01 -0.00 0.02 -0.00 0.00 -0.02 0.02 0.01 31 6 0.02 0.01 -0.01 0.01 0.03 0.01 -0.01 -0.03 0.01 32 1 0.05 -0.06 0.03 0.00 0.04 0.02 0.00 -0.11 -0.06 33 1 -0.03 -0.02 0.03 0.04 0.08 -0.11 0.04 -0.12 -0.08 34 1 -0.04 -0.05 0.00 0.14 0.03 -0.01 0.06 -0.12 -0.05 35 1 0.06 -0.06 0.03 -0.00 -0.06 0.02 0.07 -0.10 -0.03 36 1 0.06 -0.06 0.03 -0.01 -0.03 0.05 0.06 -0.09 -0.08 37 1 0.06 -0.05 0.04 -0.01 -0.02 0.06 0.03 -0.10 -0.04 38 1 0.03 -0.06 0.02 -0.04 -0.04 -0.09 -0.02 -0.11 -0.07 39 1 -0.01 0.14 0.04 0.09 -0.22 -0.07 0.01 -0.14 -0.06 40 1 -0.00 0.03 0.01 -0.03 0.30 0.03 -0.03 0.08 -0.01 41 1 -0.05 0.38 0.08 0.08 -0.19 -0.07 -0.01 -0.05 -0.04 42 1 -0.14 -0.15 -0.12 0.18 0.01 0.20 0.27 0.04 0.22 43 1 0.02 0.14 0.03 0.04 -0.11 -0.01 -0.11 0.41 0.05 44 1 -0.12 -0.20 -0.16 -0.41 -0.20 -0.04 0.01 -0.01 0.14 45 1 0.05 -0.03 -0.00 0.02 0.00 0.00 -0.03 -0.02 -0.01 46 1 0.01 0.04 0.02 0.03 -0.07 -0.01 -0.03 0.12 0.01 47 1 0.04 -0.02 -0.02 0.01 0.03 0.01 -0.02 -0.05 -0.00 48 1 0.01 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.09 0.02 7 8 9 A A A Frequencies -- 55.8607 69.8356 74.0544 Red. masses -- 10.2915 6.2518 7.0737 Frc consts -- 0.0189 0.0180 0.0229 IR Inten -- 0.7975 1.3888 0.1094 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.24 0.00 0.05 0.01 -0.04 0.12 -0.07 -0.00 2 9 -0.02 -0.00 0.02 -0.11 0.14 0.05 -0.11 -0.14 -0.01 3 9 -0.00 -0.04 0.00 -0.05 0.07 -0.01 -0.06 0.07 -0.07 4 8 -0.01 0.01 0.03 -0.05 -0.03 0.03 -0.05 -0.04 0.05 5 7 -0.02 0.02 0.01 -0.00 -0.05 0.05 -0.09 0.01 -0.04 6 7 0.03 -0.20 -0.08 -0.01 0.01 -0.07 -0.00 0.08 -0.01 7 7 0.00 0.02 0.02 0.17 0.07 0.16 -0.13 -0.09 -0.11 8 7 -0.01 0.02 -0.01 -0.05 -0.10 -0.08 0.10 0.22 0.06 9 7 0.00 0.42 0.19 0.14 -0.07 0.12 0.14 -0.01 0.10 10 6 -0.02 0.02 0.03 -0.04 -0.05 0.03 -0.06 -0.03 0.05 11 6 -0.02 0.01 0.02 -0.01 -0.04 0.02 -0.01 0.01 0.11 12 6 -0.03 0.02 0.03 -0.03 -0.07 0.04 -0.12 0.00 0.02 13 6 -0.02 0.02 0.02 -0.04 -0.05 0.02 -0.06 -0.06 0.02 14 6 -0.09 -0.00 0.02 -0.06 -0.07 0.03 -0.07 -0.08 0.17 15 6 -0.00 -0.01 -0.03 0.01 -0.01 -0.04 0.03 0.05 0.03 16 6 -0.02 0.00 0.02 -0.07 0.06 0.03 -0.08 -0.08 -0.01 17 6 -0.02 0.02 0.02 0.00 -0.16 -0.01 -0.03 -0.02 0.02 18 6 0.03 -0.15 -0.09 0.00 0.05 -0.08 0.04 0.02 -0.06 19 6 -0.01 -0.02 0.01 -0.08 0.11 0.02 -0.08 -0.04 -0.04 20 6 -0.01 0.01 0.02 0.00 -0.13 -0.02 -0.03 0.02 -0.01 21 6 -0.03 0.02 -0.00 -0.13 -0.15 -0.10 0.05 0.20 0.07 22 6 0.01 0.07 -0.05 0.03 0.06 -0.07 0.11 -0.08 -0.06 23 6 -0.01 -0.02 0.01 -0.04 0.01 -0.00 -0.06 0.01 -0.04 24 6 0.05 -0.24 -0.10 0.00 0.06 -0.07 0.04 0.03 -0.06 25 6 0.00 0.03 0.01 0.13 0.04 0.08 -0.02 0.04 -0.06 26 6 0.03 -0.24 -0.07 -0.01 0.04 -0.04 0.03 0.03 -0.04 27 6 0.08 -0.24 -0.10 0.04 0.08 -0.07 0.07 0.03 -0.06 28 6 0.03 -0.14 -0.02 0.01 0.03 -0.01 0.04 0.02 -0.01 29 6 0.08 -0.14 -0.05 0.07 0.06 -0.03 0.09 0.03 -0.03 30 6 0.05 -0.06 -0.00 0.05 0.03 -0.00 0.07 0.02 -0.01 31 6 0.02 0.18 0.09 0.09 -0.02 0.05 0.10 0.01 0.04 32 1 -0.01 0.03 0.04 0.02 -0.03 0.05 0.04 0.05 0.17 33 1 -0.03 0.02 0.04 -0.03 -0.08 0.05 -0.12 -0.01 0.08 34 1 -0.04 0.02 0.02 -0.04 -0.07 0.04 -0.17 0.02 0.02 35 1 -0.14 -0.01 -0.03 -0.12 -0.06 -0.02 -0.15 -0.11 0.08 36 1 -0.12 -0.02 0.09 -0.08 -0.11 0.10 -0.10 -0.15 0.26 37 1 -0.06 0.00 0.01 -0.01 -0.05 0.03 -0.00 -0.04 0.22 38 1 -0.00 0.02 0.03 -0.00 -0.02 0.07 -0.09 -0.06 0.01 39 1 -0.02 0.04 0.03 0.03 -0.25 -0.01 -0.01 -0.01 0.04 40 1 -0.01 -0.04 0.00 -0.11 0.22 0.03 -0.10 -0.06 -0.07 41 1 -0.01 0.01 0.02 0.03 -0.21 -0.04 -0.00 0.06 -0.02 42 1 -0.05 0.02 -0.01 -0.27 -0.25 -0.21 0.11 0.32 0.16 43 1 0.00 0.17 -0.05 0.04 0.09 -0.09 0.15 -0.15 -0.09 44 1 0.02 0.03 0.01 0.25 0.12 0.14 -0.02 -0.01 -0.10 45 1 0.02 -0.28 -0.08 -0.04 0.03 -0.05 0.01 0.03 -0.04 46 1 0.10 -0.26 -0.12 0.06 0.09 -0.09 0.08 0.03 -0.08 47 1 0.01 -0.11 0.01 -0.01 0.01 0.02 0.03 0.02 0.01 48 1 0.10 -0.10 -0.04 0.10 0.07 -0.03 0.11 0.02 -0.03 10 11 12 A A A Frequencies -- 91.5329 121.3755 137.9860 Red. masses -- 5.7955 4.1329 7.2705 Frc consts -- 0.0286 0.0359 0.0816 IR Inten -- 3.9590 3.3783 6.7410 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.02 -0.00 0.02 0.02 -0.04 0.07 2 9 -0.02 -0.02 -0.03 0.09 -0.01 -0.07 0.10 -0.04 -0.01 3 9 -0.09 0.12 0.04 -0.00 -0.02 0.03 0.04 0.07 0.05 4 8 -0.07 0.02 -0.06 0.03 -0.08 -0.12 0.04 0.02 0.02 5 7 -0.09 -0.01 -0.05 -0.00 0.02 -0.06 -0.03 0.01 -0.02 6 7 0.05 0.07 0.07 -0.02 0.04 0.02 -0.08 0.07 0.06 7 7 -0.00 0.08 0.03 -0.00 0.15 0.03 -0.02 0.02 -0.01 8 7 0.00 0.09 0.04 -0.05 -0.03 0.10 -0.01 0.03 0.00 9 7 -0.08 0.12 -0.14 0.00 0.00 0.03 0.10 0.02 0.39 10 6 -0.03 -0.02 -0.05 0.02 0.00 -0.08 0.03 0.01 0.01 11 6 0.06 0.03 -0.03 -0.02 0.02 0.06 0.01 0.00 0.01 12 6 -0.09 -0.01 -0.06 0.05 0.05 -0.12 -0.01 0.02 0.00 13 6 -0.02 -0.10 -0.05 0.02 0.01 -0.07 0.05 -0.03 -0.02 14 6 0.22 0.06 -0.05 -0.10 -0.17 0.20 0.18 0.08 -0.04 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.04 0.01 0.08 16 6 -0.03 -0.04 -0.03 0.05 -0.02 -0.05 0.07 -0.03 -0.00 17 6 -0.03 -0.18 -0.06 -0.02 0.05 -0.05 0.06 -0.08 -0.02 18 6 0.05 -0.01 0.08 -0.00 0.01 0.01 -0.06 0.07 0.01 19 6 -0.05 0.04 0.00 0.04 -0.04 -0.02 0.06 -0.00 0.02 20 6 -0.04 -0.13 -0.04 -0.03 0.06 -0.02 0.06 -0.08 -0.01 21 6 -0.08 -0.01 -0.04 -0.03 -0.09 -0.02 -0.02 0.02 -0.01 22 6 0.03 -0.06 0.07 0.02 -0.02 0.00 0.01 0.02 0.01 23 6 -0.06 0.01 0.00 0.00 0.00 -0.00 0.06 -0.00 0.02 24 6 0.06 -0.05 0.08 -0.01 0.00 -0.00 -0.10 0.03 -0.08 25 6 0.05 0.14 0.08 -0.03 0.12 0.13 -0.01 0.03 0.00 26 6 0.08 -0.05 0.05 -0.01 -0.00 -0.00 -0.08 0.00 -0.11 27 6 0.04 -0.08 0.07 -0.01 -0.00 -0.00 -0.14 -0.02 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.00 -0.00 -0.10 -0.05 -0.16 29 6 0.02 -0.08 0.04 -0.01 -0.01 -0.01 -0.14 -0.07 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.13 -0.07 -0.16 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.01 -0.07 -0.03 0.00 32 1 0.05 -0.03 -0.08 -0.02 0.15 0.13 -0.04 -0.05 -0.07 33 1 -0.09 0.01 -0.04 0.04 0.08 -0.19 -0.02 0.04 0.01 34 1 -0.09 -0.02 -0.07 0.12 0.05 -0.10 -0.01 0.02 0.00 35 1 0.29 0.10 0.04 -0.14 -0.30 0.09 0.34 0.10 0.12 36 1 0.27 0.04 -0.16 -0.13 -0.23 0.29 0.25 0.15 -0.23 37 1 0.22 0.06 -0.03 -0.09 -0.12 0.34 0.08 0.04 -0.03 38 1 -0.09 0.02 -0.05 0.07 -0.08 -0.15 0.02 0.02 0.01 39 1 -0.02 -0.24 -0.08 -0.05 0.08 -0.07 0.07 -0.10 -0.03 40 1 -0.05 0.12 0.03 0.07 -0.07 -0.01 0.06 0.03 0.02 41 1 -0.05 -0.17 -0.04 -0.07 0.09 0.00 0.05 -0.10 -0.01 42 1 -0.14 -0.07 -0.10 -0.02 -0.22 -0.08 -0.03 0.01 -0.01 43 1 0.03 -0.13 0.07 0.03 -0.05 -0.01 0.04 -0.00 -0.02 44 1 0.12 0.23 0.16 -0.04 0.21 0.22 0.01 0.05 0.01 45 1 0.11 -0.03 0.05 -0.01 0.00 -0.00 -0.06 0.02 -0.11 46 1 0.02 -0.08 0.09 -0.01 -0.00 -0.00 -0.16 -0.01 -0.06 47 1 0.09 -0.03 -0.01 -0.01 -0.00 -0.01 -0.08 -0.05 -0.19 48 1 -0.01 -0.09 0.03 -0.01 -0.01 -0.01 -0.17 -0.09 -0.15 13 14 15 A A A Frequencies -- 143.3456 159.5009 187.6359 Red. masses -- 8.0539 5.8975 6.8128 Frc consts -- 0.0975 0.0884 0.1413 IR Inten -- 4.8210 3.9767 0.4186 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.02 0.04 0.06 0.09 -0.02 0.05 0.00 2 9 -0.13 0.07 0.01 -0.09 0.07 0.00 -0.06 -0.19 0.00 3 9 -0.05 -0.11 -0.08 -0.06 -0.10 -0.05 -0.04 0.14 -0.05 4 8 -0.08 -0.06 -0.07 -0.05 -0.05 -0.06 -0.11 0.07 -0.07 5 7 0.15 -0.02 0.05 0.03 -0.00 -0.02 0.24 0.15 0.07 6 7 -0.04 0.25 0.06 0.04 -0.14 0.05 -0.00 0.05 0.00 7 7 0.09 -0.06 0.01 0.01 0.02 -0.01 0.10 0.12 0.01 8 7 0.05 -0.15 -0.00 0.00 -0.04 0.02 -0.03 -0.15 -0.01 9 7 -0.02 0.21 0.04 0.11 -0.16 0.08 0.00 -0.05 0.02 10 6 -0.03 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 0.00 11 6 0.01 0.01 0.01 0.02 -0.00 0.01 -0.01 0.11 0.02 12 6 0.10 -0.06 -0.02 0.03 -0.01 -0.05 0.15 0.09 -0.02 13 6 -0.07 0.04 0.02 -0.05 0.02 -0.00 -0.03 0.01 0.06 14 6 0.12 -0.01 0.03 0.19 0.04 -0.02 -0.06 0.07 0.04 15 6 -0.01 0.10 0.04 0.01 -0.01 0.07 -0.01 0.09 0.00 16 6 -0.09 0.04 -0.00 -0.07 0.03 -0.01 -0.04 -0.08 0.02 17 6 -0.09 0.13 0.03 -0.09 0.10 0.01 0.01 -0.14 0.02 18 6 -0.03 0.21 0.05 0.07 -0.18 0.01 0.01 -0.05 0.00 19 6 -0.09 0.00 -0.03 -0.07 0.01 -0.02 -0.04 -0.06 -0.02 20 6 -0.09 0.13 0.01 -0.09 0.12 0.01 0.04 -0.19 -0.03 21 6 0.12 -0.08 0.04 0.03 -0.04 -0.01 0.18 -0.01 0.05 22 6 0.00 0.10 0.03 0.08 -0.12 0.03 0.01 -0.09 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 -0.02 -0.05 -0.03 24 6 -0.01 0.10 0.02 0.04 -0.11 -0.02 0.01 -0.05 0.00 25 6 0.03 -0.13 -0.02 -0.01 0.00 0.02 -0.07 -0.07 -0.03 26 6 0.02 -0.01 -0.01 0.05 -0.01 -0.03 0.00 -0.02 -0.00 27 6 0.02 -0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.03 0.00 28 6 0.04 -0.15 -0.04 -0.00 0.13 -0.05 -0.01 0.04 -0.00 29 6 0.04 -0.15 -0.04 -0.06 0.11 -0.02 -0.03 0.03 0.00 30 6 0.05 -0.18 -0.05 -0.04 0.17 -0.04 -0.03 0.05 0.00 31 6 0.03 -0.04 -0.02 -0.00 0.06 -0.02 -0.03 0.02 0.00 32 1 0.00 -0.01 -0.01 -0.01 -0.05 -0.05 -0.00 0.13 0.04 33 1 0.12 -0.12 -0.08 0.03 -0.02 -0.09 0.19 -0.03 -0.10 34 1 0.12 -0.06 -0.01 0.05 0.00 -0.04 0.17 0.11 0.00 35 1 0.23 -0.04 0.11 0.42 0.00 0.17 -0.18 0.10 -0.05 36 1 0.17 0.02 -0.09 0.28 0.19 -0.26 -0.10 -0.03 0.16 37 1 0.04 -0.02 0.09 0.00 -0.02 0.02 0.06 0.12 0.04 38 1 -0.03 -0.04 -0.04 -0.02 -0.05 -0.06 -0.10 0.07 -0.05 39 1 -0.10 0.18 0.04 -0.10 0.14 0.01 0.04 -0.19 0.02 40 1 -0.08 -0.05 -0.05 -0.06 -0.03 -0.02 -0.06 -0.04 -0.04 41 1 -0.07 0.18 0.01 -0.09 0.17 0.02 0.09 -0.27 -0.06 42 1 0.16 -0.07 0.06 0.04 -0.07 -0.02 0.27 -0.02 0.08 43 1 0.02 0.03 0.02 0.09 -0.13 0.01 0.02 -0.16 -0.01 44 1 -0.04 -0.17 -0.05 -0.02 0.02 0.04 -0.22 -0.14 -0.08 45 1 0.01 0.04 0.00 0.09 -0.03 -0.04 0.01 -0.03 -0.00 46 1 0.01 0.04 0.00 -0.02 -0.08 0.01 -0.02 -0.05 0.01 47 1 0.05 -0.20 -0.05 0.01 0.19 -0.06 -0.01 0.06 -0.01 48 1 0.05 -0.20 -0.05 -0.10 0.14 -0.01 -0.05 0.04 0.01 16 17 18 A A A Frequencies -- 199.5056 207.3762 221.9214 Red. masses -- 2.4033 3.9879 1.7926 Frc consts -- 0.0564 0.1010 0.0520 IR Inten -- 5.0533 2.3869 1.6006 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.02 0.00 0.04 0.04 0.02 0.03 0.01 0.01 2 9 0.05 0.04 -0.07 0.09 0.01 -0.09 -0.01 0.02 0.04 3 9 -0.05 -0.02 0.06 -0.04 -0.00 0.07 0.03 0.00 -0.02 4 8 0.02 0.07 0.02 0.03 0.04 0.04 -0.01 -0.03 -0.01 5 7 -0.00 -0.04 0.06 0.02 -0.01 0.09 -0.00 -0.01 -0.04 6 7 0.03 0.04 0.02 -0.09 0.06 -0.02 -0.03 0.02 -0.02 7 7 0.03 -0.09 0.04 0.04 -0.07 0.05 -0.01 0.01 -0.02 8 7 0.03 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.00 0.02 9 7 0.04 -0.02 0.06 -0.08 -0.03 -0.10 -0.06 -0.02 -0.03 10 6 -0.01 0.01 -0.03 -0.02 0.03 -0.01 0.00 -0.02 0.00 11 6 0.01 0.03 -0.01 -0.04 0.04 0.04 0.01 -0.01 0.01 12 6 -0.03 -0.05 0.04 -0.03 -0.04 0.05 0.01 0.00 -0.02 13 6 -0.00 0.02 -0.07 0.00 0.03 -0.08 0.01 -0.02 0.03 14 6 -0.03 -0.02 0.03 0.09 -0.01 0.09 0.10 0.02 -0.01 15 6 0.01 0.05 -0.01 -0.05 0.07 0.04 -0.01 0.03 0.02 16 6 0.01 0.02 -0.06 0.03 0.02 -0.07 0.00 -0.01 0.03 17 6 -0.04 0.01 -0.07 -0.02 -0.01 -0.08 0.02 0.01 0.03 18 6 0.03 -0.02 0.04 -0.04 -0.02 -0.09 -0.02 -0.00 -0.05 19 6 0.01 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.02 0.01 20 6 -0.06 -0.00 -0.03 -0.04 -0.04 -0.04 0.02 0.04 0.02 21 6 -0.00 0.01 0.03 0.00 0.02 0.04 0.01 -0.02 -0.02 22 6 -0.00 -0.05 0.03 0.04 -0.06 -0.08 0.02 -0.01 -0.04 23 6 -0.03 -0.00 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 24 6 0.03 -0.02 0.04 -0.05 -0.04 -0.09 -0.03 -0.01 -0.05 25 6 0.04 -0.07 -0.02 0.04 -0.08 -0.02 -0.00 0.02 0.01 26 6 0.05 0.00 0.00 -0.10 -0.04 -0.01 -0.07 -0.03 -0.01 27 6 -0.02 -0.02 0.04 0.02 -0.01 -0.08 -0.01 -0.01 -0.04 28 6 0.02 0.02 -0.05 -0.07 -0.00 0.09 -0.05 -0.01 0.05 29 6 -0.04 0.00 -0.01 0.06 0.03 0.02 0.01 0.01 0.01 30 6 -0.02 0.02 -0.05 0.00 0.03 0.11 -0.02 0.01 0.06 31 6 -0.01 0.01 -0.04 -0.00 0.01 0.09 -0.03 -0.00 0.05 32 1 0.03 0.04 0.01 -0.06 0.05 0.02 0.01 -0.05 -0.02 33 1 -0.03 -0.07 0.07 -0.02 -0.07 0.08 0.01 0.02 -0.05 34 1 -0.05 -0.09 0.01 -0.04 -0.08 0.03 0.03 0.02 -0.01 35 1 -0.42 0.18 -0.22 0.42 -0.18 0.28 -0.28 0.31 -0.19 36 1 -0.12 -0.41 0.35 0.20 0.19 -0.20 0.04 -0.42 0.24 37 1 0.43 0.14 -0.03 -0.21 -0.09 0.23 0.61 0.19 -0.10 38 1 0.01 0.07 0.06 0.03 0.05 0.05 -0.00 -0.02 -0.01 39 1 -0.06 0.02 -0.09 -0.04 -0.01 -0.10 0.03 0.02 0.04 40 1 0.03 0.02 0.01 0.05 0.02 0.01 -0.01 -0.02 -0.01 41 1 -0.08 -0.01 -0.02 -0.06 -0.07 -0.04 0.02 0.07 0.02 42 1 -0.03 0.06 0.04 -0.02 0.08 0.06 0.01 -0.04 -0.03 43 1 -0.01 -0.09 0.04 0.10 -0.11 -0.13 0.05 -0.03 -0.06 44 1 0.07 -0.10 -0.06 0.05 -0.12 -0.08 -0.01 0.04 0.03 45 1 0.09 0.01 0.01 -0.17 -0.07 -0.02 -0.11 -0.04 -0.01 46 1 -0.04 -0.03 0.07 0.06 -0.01 -0.14 0.01 -0.01 -0.07 47 1 0.05 0.04 -0.08 -0.11 -0.01 0.16 -0.07 -0.01 0.08 48 1 -0.09 -0.00 -0.01 0.14 0.05 0.03 0.06 0.02 0.01 19 20 21 A A A Frequencies -- 239.5954 241.7150 279.1538 Red. masses -- 5.5543 7.5354 7.1692 Frc consts -- 0.1879 0.2594 0.3292 IR Inten -- 0.9159 0.7118 0.5464 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.07 0.14 -0.02 0.02 -0.03 -0.09 -0.05 0.09 2 9 0.04 -0.05 -0.11 0.05 -0.30 -0.03 0.07 0.01 -0.00 3 9 -0.09 -0.04 0.04 0.07 -0.22 -0.06 0.04 0.02 -0.02 4 8 0.05 -0.02 0.04 -0.01 -0.02 -0.02 -0.02 -0.12 -0.01 5 7 0.06 0.08 -0.00 -0.02 -0.01 -0.02 -0.03 -0.06 -0.03 6 7 -0.03 -0.18 0.05 0.00 0.04 -0.01 -0.14 0.20 0.10 7 7 0.01 0.08 -0.01 -0.01 0.00 -0.01 -0.01 -0.04 -0.02 8 7 -0.03 -0.02 0.00 -0.00 0.00 0.00 0.03 -0.01 0.02 9 7 -0.00 0.05 -0.04 -0.01 -0.01 0.01 0.15 -0.09 -0.10 10 6 -0.01 0.00 0.02 0.00 -0.01 -0.01 -0.04 -0.03 0.02 11 6 -0.03 -0.05 0.04 0.01 -0.00 -0.01 -0.09 -0.02 0.03 12 6 0.02 0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 13 6 -0.02 0.04 -0.07 -0.01 0.05 0.03 -0.01 0.01 0.01 14 6 -0.10 0.14 -0.11 0.04 -0.04 0.03 -0.12 0.12 -0.08 15 6 -0.01 -0.17 0.09 0.00 0.04 -0.02 -0.11 0.04 0.08 16 6 -0.02 0.04 -0.08 -0.03 0.17 0.06 0.01 -0.00 0.02 17 6 -0.06 -0.01 -0.07 0.02 0.01 0.02 0.02 0.00 0.00 18 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.08 0.11 0.05 19 6 -0.04 0.07 -0.02 -0.09 0.49 0.11 0.01 -0.01 0.02 20 6 -0.08 -0.05 -0.05 0.03 -0.03 0.00 0.03 -0.01 0.00 21 6 0.04 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.02 22 6 0.06 0.13 0.03 -0.01 -0.03 -0.01 -0.09 0.08 0.05 23 6 -0.08 0.00 -0.02 -0.01 0.17 0.04 0.04 -0.00 0.01 24 6 -0.02 0.06 -0.03 0.00 -0.02 0.00 0.00 -0.11 -0.04 25 6 -0.05 0.02 -0.00 -0.00 0.01 0.01 0.03 -0.00 0.02 26 6 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.06 -0.17 -0.10 27 6 0.02 0.06 -0.03 -0.01 -0.02 0.00 0.10 -0.17 -0.06 28 6 0.00 -0.03 0.02 -0.01 0.00 0.00 0.04 0.04 -0.04 29 6 0.06 -0.01 -0.00 -0.01 0.00 0.00 0.09 0.02 -0.01 30 6 0.05 -0.05 0.02 -0.01 0.01 0.00 0.08 0.23 0.00 31 6 0.05 -0.04 0.02 -0.01 0.01 0.00 0.10 0.21 -0.01 32 1 -0.08 -0.09 -0.03 0.03 -0.00 0.00 -0.10 -0.06 -0.01 33 1 0.04 -0.01 -0.03 -0.02 -0.01 0.03 -0.00 0.01 -0.07 34 1 0.01 0.07 0.01 -0.05 -0.02 -0.02 0.05 -0.00 0.00 35 1 -0.32 0.38 -0.18 0.02 -0.05 0.00 -0.18 0.24 -0.06 36 1 -0.16 0.06 0.06 0.05 -0.12 0.04 -0.15 0.20 -0.05 37 1 0.12 0.14 -0.36 0.10 -0.01 0.07 -0.12 0.07 -0.25 38 1 0.05 -0.03 0.00 -0.01 -0.03 -0.03 0.04 -0.11 -0.05 39 1 -0.09 -0.03 -0.11 0.05 -0.12 0.01 0.03 -0.01 0.01 40 1 -0.01 0.09 0.01 -0.11 0.56 0.12 0.00 -0.01 0.00 41 1 -0.08 -0.12 -0.06 0.09 -0.29 -0.05 0.02 -0.02 0.00 42 1 0.07 0.00 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.03 43 1 0.08 0.28 0.01 -0.01 -0.06 -0.01 -0.08 0.02 0.05 44 1 -0.10 0.01 -0.01 0.01 0.03 0.02 0.06 0.03 0.05 45 1 -0.06 0.04 -0.01 0.00 -0.02 0.00 0.10 -0.28 -0.12 46 1 0.04 0.09 -0.06 -0.01 -0.02 0.01 0.14 -0.24 -0.13 47 1 -0.02 -0.06 0.05 -0.00 0.01 -0.00 0.01 0.03 0.00 48 1 0.09 -0.01 -0.00 -0.02 0.00 0.00 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 284.4494 288.5703 306.0944 Red. masses -- 6.2374 4.8045 8.2855 Frc consts -- 0.2973 0.2357 0.4574 IR Inten -- 0.6275 0.0637 5.4532 Atom AN X Y Z X Y Z X Y Z 1 16 0.19 -0.01 -0.03 -0.02 -0.11 -0.07 -0.04 0.06 -0.07 2 9 -0.03 0.00 0.00 -0.05 -0.00 -0.01 -0.23 -0.05 0.01 3 9 -0.01 -0.01 0.00 -0.05 -0.02 0.03 -0.10 -0.04 0.16 4 8 -0.03 0.05 -0.06 0.06 0.07 0.08 0.40 -0.12 0.22 5 7 -0.03 -0.07 -0.03 0.06 0.11 0.04 0.04 -0.01 -0.14 6 7 0.10 0.10 -0.01 0.03 -0.04 -0.03 -0.00 0.14 -0.02 7 7 -0.01 -0.06 -0.01 0.00 0.10 0.01 -0.02 0.06 -0.11 8 7 0.04 -0.00 0.01 -0.06 0.01 -0.02 0.02 -0.05 0.07 9 7 -0.14 -0.12 0.08 0.02 -0.07 -0.01 -0.01 -0.01 0.01 10 6 0.03 0.01 -0.03 0.02 0.01 0.02 0.08 -0.02 0.06 11 6 0.07 0.04 -0.02 0.03 -0.04 -0.02 0.00 -0.01 0.04 12 6 0.00 -0.03 -0.02 -0.00 0.04 0.04 0.00 0.00 0.01 13 6 0.01 -0.02 -0.00 0.01 0.00 -0.01 0.05 0.03 -0.01 14 6 -0.18 0.07 -0.06 0.18 -0.16 0.08 -0.02 0.10 -0.03 15 6 0.11 0.02 -0.04 0.03 -0.08 -0.04 0.01 0.10 -0.03 16 6 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.04 17 6 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 18 6 0.07 0.10 0.01 -0.02 0.08 0.01 0.00 0.01 -0.01 19 6 -0.00 0.02 -0.01 -0.01 -0.00 -0.02 0.01 0.01 -0.06 20 6 -0.01 0.01 -0.00 -0.03 0.00 -0.01 -0.03 -0.03 -0.03 21 6 -0.01 -0.04 -0.02 0.02 0.08 0.02 0.07 -0.10 -0.06 22 6 0.12 0.17 0.01 -0.08 0.24 0.03 0.00 -0.12 -0.04 23 6 -0.01 0.01 -0.00 -0.03 -0.01 -0.01 -0.05 -0.02 -0.03 24 6 0.04 -0.06 0.02 0.01 -0.05 -0.00 0.01 -0.01 0.01 25 6 0.04 -0.01 0.01 -0.07 0.03 -0.03 -0.03 0.05 0.04 26 6 0.01 -0.13 0.05 0.03 -0.11 -0.02 0.01 -0.00 0.01 27 6 -0.06 -0.13 0.01 0.02 -0.11 -0.02 -0.01 -0.01 0.01 28 6 -0.04 -0.01 0.05 0.00 0.01 -0.01 -0.00 -0.00 0.00 29 6 -0.11 -0.03 0.02 -0.00 -0.01 -0.00 -0.02 -0.00 0.00 30 6 -0.16 0.08 0.07 -0.02 0.12 0.02 -0.02 0.00 0.00 31 6 -0.19 0.06 0.08 -0.02 0.10 0.01 -0.02 0.00 0.00 32 1 0.10 0.08 0.03 0.03 -0.03 -0.01 0.04 -0.05 0.06 33 1 -0.01 0.01 0.00 0.01 -0.02 0.08 0.00 -0.04 0.13 34 1 0.00 -0.06 -0.04 -0.06 0.06 0.03 -0.15 0.07 -0.01 35 1 -0.13 -0.06 -0.09 0.19 -0.18 0.07 0.01 0.14 0.02 36 1 -0.24 0.35 0.01 0.23 -0.36 0.02 -0.02 0.20 -0.06 37 1 -0.41 -0.05 -0.14 0.29 -0.06 0.25 -0.08 0.04 -0.13 38 1 -0.06 0.05 -0.02 0.02 0.05 0.07 0.41 -0.15 0.00 39 1 -0.01 -0.00 -0.00 -0.03 0.01 -0.02 -0.03 0.01 -0.03 40 1 0.00 0.02 0.00 0.00 -0.00 -0.01 0.03 0.01 -0.04 41 1 -0.01 0.02 -0.00 -0.02 0.01 -0.01 0.01 -0.03 -0.05 42 1 -0.03 -0.05 -0.03 0.05 0.09 0.04 0.13 -0.20 -0.08 43 1 0.13 0.21 -0.00 -0.13 0.37 0.07 0.01 -0.25 -0.04 44 1 0.07 0.01 0.03 -0.13 -0.01 -0.06 -0.08 0.12 0.12 45 1 0.00 -0.21 0.03 0.05 -0.20 -0.04 0.01 0.01 0.02 46 1 -0.09 -0.20 0.07 0.03 -0.16 -0.02 -0.01 -0.01 0.02 47 1 -0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 48 1 -0.09 -0.04 0.02 -0.01 -0.02 -0.01 -0.02 -0.00 0.00 25 26 27 A A A Frequencies -- 317.4042 340.4058 366.7198 Red. masses -- 7.5881 7.4084 5.6122 Frc consts -- 0.4504 0.5058 0.4447 IR Inten -- 1.2764 12.4617 3.7411 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.02 2 9 -0.22 -0.06 0.08 0.24 0.08 -0.06 0.05 -0.04 -0.00 3 9 0.02 -0.02 0.12 -0.02 0.01 -0.19 -0.09 0.10 -0.16 4 8 -0.03 0.39 -0.06 -0.04 0.22 0.27 0.14 -0.00 -0.02 5 7 -0.02 -0.12 -0.14 0.08 -0.03 -0.20 -0.10 -0.11 -0.03 6 7 -0.05 -0.07 0.06 -0.00 0.03 -0.01 0.02 -0.07 -0.02 7 7 -0.02 -0.07 -0.10 -0.01 0.07 -0.17 -0.03 -0.13 -0.01 8 7 0.08 -0.04 0.04 0.06 -0.08 0.07 0.05 0.03 0.01 9 7 0.04 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.10 -0.11 -0.07 -0.06 0.11 0.07 0.10 -0.01 11 6 0.01 0.07 -0.08 -0.00 -0.04 0.02 -0.01 0.08 0.01 12 6 -0.00 -0.06 -0.05 -0.04 -0.05 0.04 0.13 0.08 -0.03 13 6 0.05 0.03 0.01 -0.05 -0.08 -0.00 -0.03 0.22 0.07 14 6 -0.03 -0.08 0.04 -0.01 -0.04 0.02 0.06 0.04 0.07 15 6 -0.04 -0.05 0.07 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 0.04 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.08 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.09 0.12 0.08 18 6 -0.03 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.03 -0.04 -0.09 -0.01 0.08 -0.06 -0.06 0.05 20 6 0.04 -0.01 -0.03 -0.06 0.02 0.08 -0.03 -0.21 0.06 21 6 0.04 -0.13 -0.07 0.13 -0.14 -0.10 -0.07 -0.06 -0.03 22 6 -0.02 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.07 0.01 23 6 0.04 0.01 -0.02 -0.08 -0.00 0.05 -0.09 -0.13 0.03 24 6 -0.04 0.01 -0.05 0.01 -0.00 0.01 -0.00 -0.00 -0.00 25 6 0.04 -0.00 0.02 -0.03 0.05 0.02 0.08 -0.01 0.03 26 6 -0.05 0.01 -0.05 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 6 0.07 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.00 32 1 -0.12 0.21 -0.10 0.04 -0.08 0.04 -0.03 0.11 0.02 33 1 -0.02 -0.04 0.13 -0.01 -0.17 0.05 0.08 0.28 -0.17 34 1 -0.15 -0.12 -0.12 -0.16 0.16 0.10 0.32 0.03 0.02 35 1 -0.03 -0.20 -0.04 0.06 -0.09 0.06 0.05 0.05 0.07 36 1 -0.04 -0.11 0.08 0.00 0.04 -0.03 0.09 -0.07 0.05 37 1 -0.05 -0.05 0.16 -0.11 -0.07 0.03 0.14 0.09 0.14 38 1 -0.17 0.38 0.13 -0.27 0.17 0.27 0.24 0.02 -0.04 39 1 0.03 0.05 0.03 -0.06 -0.02 -0.01 -0.14 0.19 0.05 40 1 0.05 0.05 -0.04 -0.07 0.01 0.11 0.00 -0.07 0.11 41 1 0.07 -0.02 -0.04 -0.11 0.04 0.10 -0.01 -0.34 0.03 42 1 0.05 -0.19 -0.10 0.22 -0.26 -0.12 -0.13 -0.07 -0.05 43 1 -0.01 0.07 0.03 0.01 -0.06 -0.01 -0.04 0.13 0.02 44 1 0.06 0.07 0.09 -0.11 0.14 0.13 0.17 0.03 0.06 45 1 -0.06 -0.00 -0.06 0.02 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.05 0.04 -0.11 -0.01 -0.01 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 392.8760 404.2977 408.0539 Red. masses -- 6.3332 4.9155 3.0281 Frc consts -- 0.5760 0.4734 0.2971 IR Inten -- 0.7798 5.9715 0.3440 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.07 -0.06 -0.06 0.01 0.01 0.01 2 9 -0.02 0.01 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.04 -0.01 -0.21 -0.02 -0.07 -0.04 0.01 0.01 0.00 4 8 0.23 0.07 -0.05 0.04 0.01 -0.02 -0.00 -0.00 0.00 5 7 0.00 0.06 0.09 -0.02 -0.03 0.01 0.00 0.01 -0.00 6 7 0.00 0.09 0.07 0.05 -0.09 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.08 0.01 -0.06 0.01 -0.00 0.01 -0.00 8 7 -0.05 0.04 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.01 -0.02 -0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.12 0.01 -0.12 0.04 0.04 0.00 -0.01 -0.01 -0.00 11 6 0.08 -0.03 -0.15 0.03 0.16 0.13 -0.00 -0.02 -0.02 12 6 0.02 -0.00 -0.04 0.05 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.07 -0.12 -0.02 0.06 -0.17 -0.03 -0.01 0.02 0.00 14 6 -0.06 -0.14 -0.13 0.00 0.22 0.16 -0.00 -0.04 -0.03 15 6 0.01 -0.02 0.01 0.04 0.05 0.01 -0.01 -0.00 -0.00 16 6 0.03 -0.06 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.12 0.03 0.03 -0.19 -0.03 -0.00 0.03 0.00 18 6 0.01 0.02 0.05 0.01 -0.04 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.01 0.09 -0.01 0.02 0.00 0.00 -0.00 0.00 20 6 -0.09 0.05 0.15 -0.05 0.16 0.05 0.01 -0.02 -0.01 21 6 -0.03 0.10 0.05 -0.01 -0.03 0.01 0.00 0.01 -0.00 22 6 0.03 -0.10 0.04 -0.07 0.08 0.03 0.01 -0.02 -0.00 23 6 -0.11 0.02 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.02 -0.05 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.03 -0.01 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.05 -0.03 -0.04 -0.04 0.04 -0.20 -0.04 27 6 -0.00 -0.01 -0.07 -0.01 0.07 -0.03 -0.04 0.21 0.05 28 6 -0.03 -0.03 -0.00 -0.04 0.06 0.01 -0.03 0.20 0.04 29 6 0.03 0.01 -0.02 0.02 -0.03 -0.03 0.03 -0.20 -0.04 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.02 0.02 0.00 -0.01 -0.01 32 1 0.01 0.01 -0.17 0.04 0.22 0.18 -0.01 -0.03 -0.03 33 1 0.00 0.02 0.02 0.04 0.10 -0.14 -0.01 -0.03 0.03 34 1 0.01 -0.11 -0.09 0.16 0.02 0.00 -0.04 -0.01 -0.01 35 1 -0.10 -0.28 -0.25 0.01 0.27 0.20 -0.00 -0.05 -0.04 36 1 -0.13 -0.07 -0.01 0.01 0.26 0.14 -0.00 -0.04 -0.02 37 1 -0.15 -0.16 -0.08 -0.00 0.20 0.10 -0.01 -0.03 -0.02 38 1 0.23 0.07 -0.02 -0.01 -0.00 -0.07 0.01 -0.00 0.01 39 1 -0.09 -0.15 -0.03 0.03 -0.29 -0.06 -0.01 0.04 0.01 40 1 0.05 -0.01 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.12 0.17 -0.06 0.25 0.07 0.00 -0.04 -0.01 42 1 -0.05 0.17 0.08 -0.02 -0.03 0.00 0.01 0.01 0.00 43 1 0.04 -0.19 0.03 -0.12 0.17 0.08 0.01 0.00 -0.01 44 1 -0.03 -0.07 -0.09 0.06 -0.02 0.01 -0.01 0.00 -0.00 45 1 -0.09 -0.00 -0.05 -0.05 -0.11 -0.06 0.09 -0.44 -0.10 46 1 0.02 -0.02 -0.10 -0.01 0.14 -0.04 -0.08 0.41 0.10 47 1 -0.05 -0.06 0.03 -0.06 0.11 0.05 -0.07 0.42 0.09 48 1 0.06 0.01 -0.02 0.05 -0.08 -0.03 0.08 -0.44 -0.09 31 32 33 A A A Frequencies -- 429.4859 446.7098 469.6045 Red. masses -- 2.5550 5.4236 5.2252 Frc consts -- 0.2777 0.6377 0.6789 IR Inten -- 3.3376 0.0264 0.7995 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.02 0.01 -0.08 -0.01 -0.03 0.00 0.04 -0.01 2 9 0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.01 -0.00 -0.00 3 9 -0.06 -0.03 0.06 -0.02 0.02 0.03 0.01 0.00 -0.01 4 8 -0.06 0.05 0.08 -0.07 -0.07 -0.01 -0.00 0.00 -0.03 5 7 -0.05 -0.03 0.01 0.02 0.01 -0.02 0.00 -0.00 -0.00 6 7 0.01 0.04 0.02 0.21 -0.01 0.11 -0.00 -0.12 -0.04 7 7 -0.02 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 9 7 -0.00 -0.01 -0.01 -0.05 -0.02 -0.03 0.03 -0.12 -0.02 10 6 0.02 -0.03 0.08 -0.00 -0.03 0.04 0.01 0.02 -0.01 11 6 0.03 -0.07 -0.02 0.13 0.02 0.01 -0.03 0.02 0.04 12 6 0.18 0.11 -0.00 -0.07 -0.04 0.05 -0.02 -0.01 -0.00 13 6 0.01 -0.02 0.03 -0.01 0.02 0.01 0.01 0.01 -0.01 14 6 -0.00 -0.07 -0.04 -0.01 0.01 0.01 0.02 0.05 0.05 15 6 0.02 -0.04 -0.01 0.13 0.02 -0.02 -0.00 -0.07 -0.00 16 6 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.00 17 6 0.03 -0.03 0.02 -0.01 0.13 0.03 0.00 -0.02 -0.01 18 6 0.01 0.02 0.02 0.12 -0.00 0.17 -0.03 0.06 -0.02 19 6 -0.02 0.01 -0.07 -0.01 0.03 -0.02 0.01 -0.01 0.01 20 6 0.02 0.04 -0.03 0.03 -0.08 -0.03 -0.01 0.01 0.01 21 6 -0.05 0.01 -0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 0.01 0.01 -0.05 0.18 0.02 -0.14 -0.05 23 6 -0.02 0.03 -0.06 0.02 -0.07 -0.04 -0.00 0.01 0.02 24 6 -0.01 0.03 -0.01 -0.04 0.07 -0.14 -0.05 0.31 0.09 25 6 0.02 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.02 -0.10 0.01 -0.12 0.01 0.03 0.02 27 6 -0.00 0.00 -0.02 -0.02 0.03 -0.19 -0.00 0.03 0.04 28 6 -0.01 -0.01 -0.00 -0.07 -0.04 -0.00 0.04 -0.19 -0.04 29 6 0.01 -0.02 -0.01 0.06 0.00 -0.09 0.03 -0.20 -0.03 30 6 -0.00 0.01 0.01 -0.01 0.01 0.03 -0.02 0.10 0.02 31 6 0.00 0.02 0.02 0.02 0.02 0.14 -0.06 0.30 0.04 32 1 0.05 -0.10 -0.02 0.20 -0.01 0.06 -0.04 0.05 0.04 33 1 0.16 0.31 -0.44 -0.06 -0.11 0.23 -0.02 -0.03 0.07 34 1 0.57 0.23 0.19 -0.24 -0.04 -0.01 -0.08 -0.03 -0.03 35 1 -0.01 -0.09 -0.06 -0.05 -0.06 -0.06 0.02 0.10 0.08 36 1 -0.02 -0.04 -0.02 -0.07 0.11 0.10 0.04 0.01 0.01 37 1 -0.03 -0.08 -0.05 -0.09 -0.03 -0.02 0.06 0.06 0.04 38 1 -0.16 0.02 0.09 -0.04 -0.07 -0.03 0.01 0.01 -0.03 39 1 0.05 -0.06 0.03 -0.04 0.24 0.05 -0.00 -0.05 -0.03 40 1 -0.04 -0.00 -0.09 -0.04 0.12 -0.01 0.03 -0.04 0.02 41 1 0.09 0.06 -0.06 0.05 -0.09 -0.04 -0.02 0.00 0.02 42 1 -0.08 0.03 -0.01 0.04 -0.02 -0.01 0.00 -0.02 -0.00 43 1 0.01 -0.11 0.02 -0.13 -0.08 0.30 0.04 -0.14 -0.07 44 1 0.07 0.02 -0.00 -0.04 0.01 0.01 0.00 -0.00 0.01 45 1 -0.02 -0.03 -0.02 -0.22 -0.04 -0.14 0.06 -0.18 -0.02 46 1 0.01 -0.00 -0.03 0.03 0.02 -0.25 0.03 -0.17 0.00 47 1 -0.01 -0.03 0.00 -0.10 -0.10 0.05 0.10 -0.46 -0.11 48 1 0.03 -0.04 -0.02 0.18 -0.01 -0.09 0.06 -0.48 -0.09 34 35 36 A A A Frequencies -- 480.8361 518.0742 529.5700 Red. masses -- 3.1186 6.5446 4.5825 Frc consts -- 0.4248 1.0350 0.7572 IR Inten -- 11.2138 6.5591 16.3919 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.24 -0.03 -0.03 0.09 3 9 0.00 -0.02 0.00 -0.16 -0.04 0.02 0.17 0.03 0.01 4 8 -0.00 -0.03 -0.00 0.08 0.01 -0.02 0.08 0.03 0.13 5 7 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.02 6 7 0.03 0.00 0.03 -0.00 -0.02 -0.01 0.05 -0.05 0.05 7 7 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 0.03 8 7 0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.02 0.00 10 6 -0.01 0.03 0.01 -0.00 0.02 -0.05 -0.17 -0.03 -0.07 11 6 -0.01 0.00 -0.04 -0.00 0.04 -0.03 -0.08 0.02 -0.03 12 6 -0.02 -0.01 0.04 -0.05 -0.03 -0.03 0.01 -0.01 -0.15 13 6 -0.04 0.20 0.04 -0.07 -0.04 0.11 -0.17 -0.01 -0.09 14 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.10 -0.01 16 6 -0.05 0.22 0.04 0.01 -0.04 0.20 -0.05 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.08 -0.05 0.11 -0.08 0.00 -0.14 18 6 0.02 -0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.03 0.05 19 6 0.02 -0.15 -0.03 0.03 0.04 -0.19 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.01 -0.03 0.05 -0.24 -0.07 0.01 -0.10 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.04 -0.25 0.11 0.02 0.04 24 6 0.00 -0.00 -0.02 -0.01 0.01 0.01 0.02 0.03 -0.02 25 6 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.02 -0.00 0.01 0.00 0.02 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 29 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.01 -0.04 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 0.02 -0.00 -0.02 0.02 0.06 32 1 0.00 -0.02 -0.04 -0.01 0.05 -0.04 -0.04 -0.02 -0.02 33 1 -0.03 -0.03 0.16 -0.04 -0.07 0.08 0.04 0.00 -0.60 34 1 -0.13 -0.02 -0.00 -0.13 -0.08 -0.09 0.37 0.08 0.02 35 1 0.01 -0.07 -0.04 -0.00 -0.04 -0.02 0.03 -0.01 0.02 36 1 0.01 -0.07 -0.02 -0.01 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.01 -0.02 0.03 -0.01 0.02 0.05 -0.00 0.01 0.03 38 1 -0.16 -0.09 -0.18 0.29 0.07 0.08 0.18 0.06 0.17 39 1 0.11 -0.56 -0.11 0.06 -0.04 0.24 -0.02 -0.00 -0.07 40 1 0.10 -0.56 -0.12 -0.19 0.04 -0.40 -0.13 -0.05 -0.03 41 1 0.00 -0.00 -0.00 0.23 0.12 -0.32 -0.25 -0.04 -0.05 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.04 0.08 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.02 -0.03 -0.02 45 1 -0.02 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.02 -0.04 47 1 -0.01 0.01 0.00 0.00 -0.02 -0.00 0.04 -0.03 -0.03 48 1 0.02 0.02 -0.01 -0.00 -0.02 0.00 0.06 -0.01 -0.04 37 38 39 A A A Frequencies -- 540.0417 568.5427 569.7626 Red. masses -- 8.7833 1.3264 5.3735 Frc consts -- 1.5093 0.2526 1.0278 IR Inten -- 12.2134 136.9915 4.5242 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.00 0.02 2 9 -0.00 -0.00 0.01 0.01 0.01 -0.04 -0.00 -0.00 0.02 3 9 0.02 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.01 4 8 0.01 0.00 0.02 -0.03 0.00 -0.04 0.01 -0.00 0.01 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 6 7 0.05 -0.00 0.02 -0.00 0.00 0.00 -0.03 0.01 -0.03 7 7 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.28 0.08 -0.15 -0.01 0.01 -0.01 -0.07 -0.01 -0.11 10 6 -0.02 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 11 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 12 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.00 -0.01 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 15 6 0.02 0.03 -0.03 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 16 6 -0.01 0.01 0.01 -0.05 0.01 -0.01 0.03 -0.01 0.00 17 6 -0.01 0.00 -0.02 0.05 -0.03 0.02 -0.02 0.01 -0.00 18 6 -0.08 -0.04 0.12 0.00 0.01 0.00 -0.01 -0.01 -0.03 19 6 -0.01 -0.01 0.01 -0.04 -0.02 0.01 0.03 0.02 -0.01 20 6 -0.01 0.00 -0.01 0.04 0.01 0.03 -0.02 -0.00 -0.01 21 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 22 6 0.06 -0.00 0.13 0.00 -0.01 0.00 -0.02 0.01 -0.04 23 6 0.02 0.00 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.01 24 6 -0.25 -0.07 0.11 0.01 0.00 0.01 0.07 -0.03 0.10 25 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 26 6 -0.26 -0.04 -0.00 0.01 -0.01 0.01 0.04 -0.00 0.10 27 6 -0.17 -0.06 0.15 0.01 -0.00 0.01 0.07 0.01 0.08 28 6 -0.25 -0.04 -0.04 -0.01 0.01 -0.02 -0.11 0.01 -0.17 29 6 -0.12 -0.06 0.16 -0.01 0.01 -0.03 -0.05 0.02 -0.20 30 6 0.08 0.03 -0.05 -0.01 0.01 -0.02 -0.06 -0.02 -0.14 31 6 0.29 0.07 -0.06 0.03 -0.02 0.06 0.19 -0.00 0.43 32 1 0.04 -0.00 0.01 -0.02 -0.01 0.01 -0.02 0.00 -0.01 33 1 0.00 -0.00 -0.06 -0.01 -0.00 0.02 0.00 0.01 0.02 34 1 0.04 0.01 0.00 -0.02 -0.03 -0.04 -0.00 0.01 0.02 35 1 -0.01 -0.02 -0.02 0.01 0.02 0.03 0.00 0.00 0.00 36 1 -0.01 0.01 0.01 0.01 -0.00 -0.02 0.00 -0.01 -0.01 37 1 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 38 1 0.00 -0.00 0.00 0.75 0.26 0.56 -0.41 -0.14 -0.31 39 1 -0.00 -0.00 -0.01 0.08 -0.01 0.06 -0.04 0.00 -0.03 40 1 -0.02 -0.02 -0.00 -0.05 -0.06 -0.01 0.04 0.05 0.01 41 1 -0.03 -0.01 -0.00 0.06 0.01 0.02 -0.01 -0.00 -0.01 42 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 43 1 0.04 0.02 0.14 0.00 -0.02 0.00 0.02 0.01 -0.07 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 0.00 0.01 45 1 -0.17 -0.03 0.00 0.03 -0.01 0.01 0.20 0.09 0.13 46 1 -0.12 -0.04 0.08 0.00 -0.02 0.02 -0.03 0.02 0.23 47 1 -0.37 -0.10 0.14 0.00 0.00 -0.04 -0.03 0.11 -0.30 48 1 -0.34 -0.09 0.14 -0.02 -0.00 -0.03 -0.22 0.05 -0.21 40 41 42 A A A Frequencies -- 572.7473 586.4299 614.5735 Red. masses -- 4.6574 4.1974 4.8302 Frc consts -- 0.9002 0.8505 1.0749 IR Inten -- 17.2772 22.5001 13.5803 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.04 0.03 0.01 -0.04 0.07 -0.03 0.00 0.02 2 9 0.01 0.02 -0.06 0.03 0.04 -0.10 0.04 -0.03 -0.07 3 9 -0.01 -0.01 0.03 0.02 -0.02 0.06 -0.00 0.04 0.05 4 8 0.01 -0.03 0.00 0.07 -0.04 0.02 0.09 0.08 -0.00 5 7 0.00 0.00 -0.00 0.01 0.01 0.00 -0.02 -0.03 -0.00 6 7 -0.00 0.01 -0.01 0.02 -0.07 -0.05 0.00 0.02 -0.04 7 7 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.03 0.05 0.06 8 7 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 -0.00 -0.03 9 7 0.04 -0.12 -0.02 0.00 0.05 0.00 0.01 -0.00 -0.00 10 6 -0.01 0.01 0.01 -0.03 0.04 -0.00 0.02 -0.09 -0.08 11 6 0.02 0.04 -0.07 0.03 0.12 -0.13 0.07 -0.03 0.07 12 6 -0.00 0.01 0.02 -0.02 0.02 0.02 -0.03 -0.11 -0.16 13 6 -0.00 -0.01 0.03 -0.05 -0.03 0.06 -0.03 -0.08 0.04 14 6 -0.01 -0.03 -0.05 -0.00 -0.04 -0.06 0.00 0.06 0.07 15 6 -0.02 0.15 0.00 -0.03 0.21 -0.02 0.06 -0.08 0.00 16 6 -0.05 -0.03 -0.03 -0.12 -0.10 -0.03 -0.16 0.25 0.06 17 6 0.05 -0.00 0.04 0.08 0.01 0.07 0.06 -0.00 0.06 18 6 0.02 -0.10 -0.03 0.00 -0.06 -0.04 -0.02 0.05 -0.02 19 6 -0.06 -0.00 0.00 -0.14 -0.01 0.02 -0.11 -0.02 0.01 20 6 0.05 0.00 0.04 0.09 0.01 0.04 0.06 0.06 0.04 21 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.06 0.04 22 6 -0.02 0.08 -0.00 -0.01 0.02 -0.03 -0.02 -0.02 -0.04 23 6 -0.00 0.01 -0.00 0.02 0.02 -0.01 0.06 -0.24 -0.07 24 6 0.01 -0.15 -0.04 -0.02 0.11 0.04 0.00 -0.02 0.00 25 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.02 26 6 -0.03 0.09 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 27 6 -0.03 0.10 0.02 0.00 -0.02 0.01 0.01 -0.01 0.01 28 6 0.01 -0.06 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.00 29 6 0.01 -0.07 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 30 6 0.05 -0.23 -0.04 -0.03 0.13 0.02 0.00 -0.02 -0.01 31 6 -0.07 0.34 0.03 0.04 -0.13 -0.02 0.00 0.01 -0.01 32 1 0.04 0.01 -0.07 0.05 0.07 -0.14 0.06 0.03 0.09 33 1 -0.01 0.01 0.04 -0.02 0.01 0.04 -0.02 -0.11 -0.26 34 1 -0.02 0.01 0.01 -0.04 0.01 0.00 0.07 -0.13 -0.14 35 1 -0.01 -0.15 -0.12 -0.01 -0.26 -0.19 -0.03 0.14 0.08 36 1 -0.03 -0.04 0.01 -0.04 -0.09 0.03 -0.03 0.17 0.10 37 1 -0.05 -0.02 0.04 -0.07 0.00 0.15 -0.02 0.00 -0.09 38 1 0.10 -0.01 0.01 -0.16 -0.13 -0.30 -0.37 -0.05 -0.17 39 1 0.07 0.01 0.06 0.12 0.01 0.11 0.09 0.03 0.11 40 1 -0.08 0.02 -0.00 -0.23 0.06 -0.04 -0.19 -0.03 -0.06 41 1 0.10 0.01 0.03 0.16 0.01 0.02 0.06 0.38 0.08 42 1 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 0.05 0.15 0.10 43 1 -0.02 0.15 -0.01 -0.00 0.23 -0.04 0.02 -0.10 -0.07 44 1 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.04 -0.05 45 1 -0.11 0.45 0.09 0.05 -0.26 -0.04 -0.01 0.04 0.03 46 1 -0.08 0.45 0.08 0.04 -0.25 -0.03 -0.00 0.03 0.02 47 1 -0.05 0.24 0.09 0.03 -0.26 -0.06 -0.03 0.06 0.01 48 1 -0.03 0.23 0.08 0.01 -0.23 -0.05 -0.03 0.06 0.01 43 44 45 A A A Frequencies -- 616.3538 631.0695 640.4299 Red. masses -- 4.3940 5.4367 3.7404 Frc consts -- 0.9835 1.2757 0.9039 IR Inten -- 15.5307 7.8356 13.9135 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.05 0.11 -0.06 -0.00 0.12 -0.00 -0.01 -0.02 2 9 -0.03 -0.04 0.05 0.01 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.01 0.03 -0.04 0.10 -0.02 0.03 -0.06 -0.03 -0.02 4 8 -0.09 -0.04 0.04 0.04 0.00 -0.01 0.00 0.05 0.02 5 7 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.05 -0.06 -0.04 6 7 0.05 0.00 -0.13 0.06 0.05 -0.13 -0.01 -0.00 0.01 7 7 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.05 0.07 0.07 8 7 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.04 9 7 0.04 0.02 -0.01 0.05 0.00 -0.01 -0.00 0.00 0.00 10 6 0.01 -0.07 0.05 0.01 0.02 -0.00 -0.00 -0.11 -0.04 11 6 0.16 -0.01 0.01 0.15 0.03 0.02 0.01 -0.08 0.06 12 6 0.02 0.00 0.03 0.00 0.00 -0.00 -0.03 -0.11 -0.13 13 6 0.05 -0.00 -0.06 -0.10 0.02 -0.00 0.05 0.01 0.02 14 6 0.01 -0.01 -0.02 0.03 0.04 0.05 -0.01 0.01 0.01 15 6 0.08 0.19 -0.03 0.17 -0.18 -0.09 -0.02 0.12 0.05 16 6 0.09 0.16 0.02 -0.08 -0.12 0.01 0.05 0.01 -0.02 17 6 -0.06 -0.02 -0.07 -0.07 0.07 -0.03 0.04 0.11 0.07 18 6 0.01 -0.07 -0.08 -0.03 0.14 -0.04 0.01 -0.08 -0.01 19 6 0.12 0.02 -0.01 -0.09 -0.08 0.02 0.06 -0.07 -0.04 20 6 -0.08 0.01 -0.02 -0.02 -0.09 -0.10 0.07 -0.12 0.04 21 6 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.04 0.07 0.05 22 6 -0.05 0.03 -0.08 -0.04 -0.04 -0.08 -0.01 0.02 0.00 23 6 0.00 -0.10 0.00 0.01 0.25 0.05 -0.08 0.23 0.04 24 6 -0.02 0.02 0.02 -0.00 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.02 26 6 -0.05 0.00 0.04 -0.05 -0.06 0.05 0.00 0.02 0.00 27 6 -0.00 0.01 0.03 0.02 -0.03 0.02 -0.00 0.02 0.00 28 6 -0.06 -0.03 -0.00 -0.09 0.01 0.01 0.01 -0.01 -0.00 29 6 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 30 6 -0.01 0.04 -0.00 0.01 -0.05 -0.02 -0.01 0.03 0.01 31 6 0.02 -0.01 -0.04 0.01 0.03 -0.05 0.00 -0.01 0.00 32 1 0.25 -0.07 0.05 0.19 0.04 0.06 0.02 -0.06 0.08 33 1 0.02 0.03 -0.06 -0.00 -0.00 0.04 -0.03 -0.08 -0.27 34 1 0.09 0.07 0.09 -0.03 -0.02 -0.03 0.10 -0.10 -0.08 35 1 -0.06 -0.10 -0.13 -0.02 -0.01 -0.02 -0.04 0.12 0.06 36 1 -0.09 0.15 0.14 -0.03 0.12 0.15 -0.03 0.13 0.02 37 1 -0.12 -0.08 -0.09 -0.02 0.01 0.02 -0.03 -0.05 -0.17 38 1 0.34 0.11 0.41 0.01 -0.01 -0.06 -0.23 -0.00 0.03 39 1 -0.10 0.03 -0.10 -0.01 -0.03 -0.01 0.04 -0.01 0.03 40 1 0.21 -0.03 0.06 -0.18 -0.25 -0.12 0.17 -0.31 -0.02 41 1 -0.18 0.13 0.02 -0.04 -0.47 -0.14 0.22 -0.46 -0.05 42 1 0.03 0.02 0.02 -0.02 -0.02 -0.01 0.11 0.20 0.14 43 1 0.00 0.23 -0.13 0.10 -0.27 -0.19 -0.05 0.17 0.03 44 1 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.04 -0.05 45 1 -0.02 -0.09 0.02 -0.06 0.06 0.08 0.01 -0.04 -0.01 46 1 0.01 -0.07 0.02 -0.00 0.07 0.05 0.01 -0.04 -0.01 47 1 -0.05 -0.13 -0.01 -0.12 0.14 0.05 0.02 -0.09 -0.02 48 1 -0.03 -0.11 -0.02 -0.07 0.14 0.02 0.02 -0.08 -0.02 46 47 48 A A A Frequencies -- 657.6498 675.9692 692.5373 Red. masses -- 7.4487 3.7795 4.2067 Frc consts -- 1.8981 1.0175 1.1887 IR Inten -- 0.2996 27.2681 10.7340 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.05 -0.01 -0.00 -0.01 0.01 -0.01 0.03 2 9 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 -0.01 -0.02 4 8 -0.00 0.00 -0.00 0.02 0.04 -0.02 -0.03 -0.03 0.07 5 7 0.00 0.00 0.00 0.17 0.14 0.16 -0.01 0.01 -0.00 6 7 0.01 -0.02 0.08 -0.01 0.03 0.00 0.06 -0.16 -0.04 7 7 -0.00 -0.00 -0.00 -0.10 -0.05 -0.06 0.07 0.05 0.05 8 7 0.00 0.00 0.00 0.08 0.16 0.09 0.09 0.07 0.08 9 7 0.01 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.01 -0.00 10 6 -0.01 0.01 -0.00 0.01 -0.05 -0.04 -0.08 0.00 -0.01 11 6 -0.04 -0.01 -0.01 0.02 -0.06 0.05 -0.04 0.07 -0.06 12 6 -0.00 0.00 -0.00 0.05 -0.08 -0.03 -0.07 -0.00 -0.08 13 6 0.01 0.01 0.00 0.01 -0.03 -0.00 0.04 0.01 -0.01 14 6 -0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.04 0.02 0.04 0.00 0.03 0.03 -0.02 0.09 -0.04 16 6 0.01 -0.01 -0.01 -0.02 0.04 0.01 0.06 0.02 -0.01 17 6 0.01 -0.01 0.01 0.01 0.03 0.01 0.06 0.01 0.01 18 6 0.01 -0.02 0.04 0.01 -0.07 -0.02 -0.04 0.25 0.05 19 6 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.01 0.01 0.01 0.02 -0.03 0.00 0.05 -0.00 0.06 21 6 -0.00 -0.00 -0.00 -0.15 -0.10 -0.14 -0.04 -0.06 -0.03 22 6 0.02 -0.01 0.07 -0.01 0.02 -0.00 0.01 -0.06 -0.00 23 6 -0.00 -0.02 -0.00 -0.01 0.03 0.00 -0.03 -0.01 0.00 24 6 0.04 -0.01 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 -0.00 0.00 -0.05 -0.00 -0.04 -0.07 -0.10 -0.07 26 6 -0.16 -0.09 0.28 -0.00 0.02 0.00 0.01 -0.09 -0.02 27 6 0.36 0.06 0.04 -0.01 0.02 0.00 0.01 -0.08 -0.02 28 6 -0.30 -0.05 -0.01 0.00 -0.02 -0.00 -0.01 0.06 0.01 29 6 0.20 0.09 -0.25 0.00 -0.02 -0.00 -0.01 0.06 0.02 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.10 -0.02 31 6 -0.14 0.03 -0.25 0.00 -0.00 0.00 -0.00 0.02 0.00 32 1 -0.06 -0.01 -0.02 0.02 -0.04 0.06 -0.00 0.02 -0.05 33 1 -0.00 -0.00 -0.00 0.09 -0.23 -0.03 -0.05 -0.02 -0.25 34 1 -0.00 0.00 -0.00 0.04 -0.11 -0.04 0.07 0.04 -0.01 35 1 0.00 0.00 0.00 -0.03 0.09 0.05 0.02 -0.09 -0.04 36 1 0.01 -0.04 -0.04 -0.02 0.10 0.02 0.01 -0.09 -0.03 37 1 0.01 -0.00 -0.00 -0.02 -0.05 -0.13 -0.00 0.05 0.13 38 1 -0.01 -0.00 -0.01 -0.06 0.03 0.06 0.01 -0.03 0.01 39 1 0.01 -0.01 0.00 0.02 0.03 0.02 0.05 0.01 -0.00 40 1 0.02 0.04 0.02 -0.01 -0.10 -0.03 0.16 0.01 0.07 41 1 0.02 0.03 0.01 0.04 -0.06 -0.01 0.11 0.01 0.05 42 1 -0.01 -0.01 -0.01 -0.47 -0.38 -0.41 -0.13 -0.17 -0.13 43 1 -0.06 0.01 0.13 -0.03 0.14 0.02 0.09 -0.39 -0.06 44 1 0.00 -0.00 -0.00 -0.13 -0.11 -0.13 -0.23 -0.27 -0.22 45 1 -0.09 -0.08 0.29 0.00 -0.02 -0.01 -0.01 0.04 0.01 46 1 0.33 0.04 0.08 0.00 -0.02 -0.00 -0.01 0.02 0.00 47 1 -0.26 -0.04 -0.06 0.02 -0.08 -0.02 -0.06 0.28 0.07 48 1 0.16 0.08 -0.26 0.01 -0.07 -0.01 -0.05 0.27 0.06 49 50 51 A A A Frequencies -- 698.7684 718.6662 723.5298 Red. masses -- 4.2806 5.5014 4.6026 Frc consts -- 1.2315 1.6741 1.4196 IR Inten -- 25.5056 12.0672 9.3293 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.01 0.00 -0.09 -0.01 -0.01 -0.00 2 9 0.00 0.00 -0.00 0.01 -0.00 -0.04 0.00 0.03 -0.00 3 9 0.03 0.01 0.01 0.11 0.02 0.02 0.02 0.01 0.01 4 8 0.01 -0.00 -0.02 0.02 0.02 -0.08 0.02 0.05 -0.04 5 7 -0.11 -0.08 -0.09 -0.03 -0.04 -0.04 0.00 -0.05 -0.01 6 7 -0.02 0.10 0.02 -0.07 -0.15 0.06 0.02 -0.05 -0.03 7 7 0.17 0.15 0.12 0.02 0.04 0.02 -0.02 0.04 0.02 8 7 0.14 0.10 0.12 0.01 0.02 0.02 -0.04 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 10 6 0.04 0.03 0.03 0.14 -0.03 0.03 0.05 -0.05 -0.02 11 6 0.01 -0.01 0.01 0.11 -0.05 0.03 0.03 -0.14 0.09 12 6 -0.02 0.07 0.02 0.09 0.05 0.15 0.09 -0.12 0.00 13 6 -0.02 0.04 0.01 0.01 -0.17 -0.01 -0.07 0.30 0.07 14 6 0.00 -0.00 0.00 0.01 -0.03 -0.03 0.00 -0.02 0.02 15 6 0.02 -0.09 -0.00 -0.09 0.17 0.18 0.01 0.13 0.04 16 6 -0.02 -0.04 -0.00 -0.09 0.12 0.03 0.02 -0.24 -0.04 17 6 -0.03 -0.02 -0.01 -0.14 0.02 0.03 -0.01 -0.09 -0.01 18 6 0.03 -0.13 -0.02 -0.07 0.10 -0.00 -0.00 0.05 -0.00 19 6 -0.03 0.01 0.01 -0.06 -0.06 -0.00 -0.04 0.06 0.02 20 6 -0.03 0.02 -0.03 -0.08 -0.07 -0.10 -0.04 0.12 0.00 21 6 -0.02 -0.05 -0.02 0.00 0.00 -0.01 -0.00 0.04 -0.02 22 6 -0.01 0.03 0.00 0.01 -0.05 -0.02 0.00 -0.04 -0.02 23 6 0.02 -0.02 -0.01 0.03 0.07 0.01 0.03 -0.11 -0.02 24 6 0.01 -0.03 -0.01 -0.02 0.07 0.02 -0.01 0.05 0.01 25 6 -0.13 -0.17 -0.12 -0.03 -0.01 -0.02 -0.04 0.03 -0.01 26 6 -0.01 0.05 0.01 0.04 -0.05 -0.03 0.00 -0.04 -0.00 27 6 -0.01 0.05 0.01 0.04 -0.06 0.00 -0.00 -0.04 -0.01 28 6 0.01 -0.04 -0.01 0.02 0.06 -0.00 -0.01 0.03 0.01 29 6 0.01 -0.03 -0.01 0.01 0.05 0.01 -0.02 0.03 0.01 30 6 -0.01 0.06 0.01 0.02 -0.08 -0.02 0.01 -0.06 -0.01 31 6 0.00 -0.01 -0.00 -0.02 0.01 0.02 0.00 0.02 0.00 32 1 -0.00 0.00 0.00 0.01 -0.04 -0.05 0.06 -0.09 0.14 33 1 -0.07 0.19 0.10 0.04 0.16 0.38 0.07 -0.10 0.12 34 1 -0.06 0.06 0.01 -0.08 0.04 0.09 -0.00 -0.18 -0.06 35 1 0.00 0.01 0.01 -0.10 -0.06 -0.14 -0.04 0.18 0.09 36 1 0.01 -0.01 -0.00 -0.11 0.17 0.17 -0.03 0.17 0.02 37 1 0.01 -0.00 -0.00 -0.10 -0.12 -0.17 -0.01 -0.12 -0.28 38 1 -0.03 -0.02 -0.07 0.00 0.03 0.02 -0.08 0.04 0.05 39 1 -0.02 -0.06 -0.02 -0.16 0.18 0.06 0.06 -0.40 -0.06 40 1 -0.07 0.06 -0.02 -0.12 -0.24 -0.14 -0.13 0.37 0.05 41 1 -0.06 0.01 -0.02 -0.16 0.01 -0.07 -0.01 -0.09 -0.03 42 1 -0.05 -0.14 -0.07 0.02 0.02 0.00 -0.03 0.08 -0.01 43 1 -0.04 0.18 0.02 -0.04 0.05 0.02 -0.03 0.16 0.00 44 1 -0.42 -0.47 -0.37 -0.08 -0.05 -0.05 -0.03 0.01 -0.04 45 1 -0.00 -0.01 -0.00 0.07 -0.04 -0.02 -0.00 -0.06 -0.01 46 1 0.00 -0.00 -0.00 0.04 -0.06 -0.00 -0.00 -0.06 -0.01 47 1 0.03 -0.15 -0.03 0.01 0.18 0.01 -0.02 0.10 0.03 48 1 0.03 -0.15 -0.03 -0.02 0.18 0.04 -0.03 0.11 0.03 52 53 54 A A A Frequencies -- 741.5670 756.8595 777.6339 Red. masses -- 2.1315 7.1291 4.1007 Frc consts -- 0.6906 2.4061 1.4610 IR Inten -- 21.0003 2.7524 29.3986 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 0.00 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.21 -0.00 0.00 -0.02 3 9 -0.01 -0.00 -0.00 0.17 0.03 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.02 0.06 0.03 0.05 -0.05 5 7 -0.00 0.01 0.00 0.02 0.01 0.02 -0.02 0.11 0.01 6 7 -0.00 0.08 -0.00 0.02 0.03 -0.01 0.04 -0.03 -0.01 7 7 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.03 -0.08 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.06 -0.08 0.01 9 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.05 0.02 -0.02 10 6 -0.01 0.02 -0.00 -0.04 0.00 -0.02 -0.02 0.04 -0.01 11 6 -0.03 0.00 -0.00 -0.07 0.05 -0.04 -0.02 -0.15 0.12 12 6 -0.02 0.03 -0.01 -0.02 -0.07 -0.08 -0.17 0.23 -0.08 13 6 0.00 -0.02 -0.01 0.03 -0.01 0.17 0.00 0.00 0.02 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 -0.09 -0.04 15 6 0.02 -0.05 -0.03 0.00 -0.04 -0.07 0.01 0.08 0.03 16 6 -0.00 0.02 0.00 0.08 0.02 -0.04 -0.00 -0.00 -0.00 17 6 0.02 0.01 -0.01 -0.31 -0.15 0.38 -0.02 -0.01 0.04 18 6 0.03 -0.08 -0.01 0.02 -0.02 0.01 0.04 0.10 -0.01 19 6 -0.00 -0.01 0.00 0.19 0.07 -0.13 0.00 0.00 -0.01 20 6 0.02 -0.01 0.01 -0.15 -0.03 -0.00 -0.00 0.00 0.01 21 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.05 0.06 22 6 0.02 -0.08 -0.01 0.00 -0.00 0.02 0.04 -0.07 -0.04 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.00 -0.01 24 6 -0.02 0.14 0.03 -0.00 0.02 0.00 0.07 -0.06 -0.04 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.08 -0.06 0.02 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 27 6 0.01 -0.07 -0.02 -0.00 -0.01 -0.01 -0.07 0.01 -0.05 28 6 -0.02 0.08 0.02 -0.01 0.01 0.00 0.00 -0.05 0.05 29 6 -0.02 0.08 0.02 -0.00 0.01 0.00 -0.04 -0.04 -0.04 30 6 0.03 -0.15 -0.03 0.00 -0.02 -0.00 -0.04 0.06 0.03 31 6 -0.01 0.05 0.01 -0.00 0.01 -0.00 0.04 -0.01 -0.02 32 1 -0.02 0.02 0.01 -0.04 0.05 -0.02 0.01 -0.11 0.18 33 1 -0.02 0.02 -0.03 -0.00 -0.12 -0.16 -0.18 0.24 -0.01 34 1 -0.01 0.03 -0.01 0.04 -0.08 -0.06 -0.19 0.25 -0.09 35 1 0.03 0.02 0.04 0.05 -0.01 0.05 -0.01 0.19 0.11 36 1 0.03 -0.05 -0.06 0.05 -0.11 -0.08 0.03 0.03 -0.15 37 1 0.03 0.03 0.03 0.05 0.09 0.15 0.05 -0.16 -0.35 38 1 0.00 -0.00 -0.02 0.07 -0.00 0.05 -0.05 0.03 -0.06 39 1 0.01 0.04 -0.01 -0.30 -0.12 0.41 -0.01 -0.02 0.05 40 1 0.01 -0.03 0.00 0.26 0.07 -0.08 -0.00 0.01 -0.01 41 1 0.01 0.02 0.01 0.08 0.04 -0.06 0.03 0.00 -0.00 42 1 0.01 -0.02 0.00 -0.03 0.01 -0.01 0.02 -0.15 0.03 43 1 -0.16 0.81 0.11 -0.01 0.06 0.02 -0.07 0.35 0.03 44 1 0.01 -0.00 0.01 0.01 0.01 0.00 0.07 -0.03 0.06 45 1 0.04 -0.29 -0.06 -0.00 -0.05 -0.01 -0.12 0.14 0.11 46 1 0.04 -0.23 -0.05 0.01 -0.03 -0.02 -0.15 0.15 0.07 47 1 -0.02 0.11 0.03 -0.01 -0.00 0.01 0.02 0.00 0.03 48 1 -0.03 0.16 0.03 0.00 0.01 -0.00 -0.01 0.02 -0.03 55 56 57 A A A Frequencies -- 782.9154 784.6349 785.6054 Red. masses -- 3.5109 2.7917 3.1584 Frc consts -- 1.2679 1.0126 1.1485 IR Inten -- 9.3680 29.0024 17.0922 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.05 0.03 0.01 0.01 -0.02 0.01 -0.05 2 9 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 8 -0.01 -0.01 0.04 -0.00 -0.00 0.01 -0.03 -0.04 0.06 5 7 0.00 0.08 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 6 7 -0.07 0.01 0.04 -0.00 -0.01 -0.05 -0.06 -0.02 0.12 7 7 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 8 7 0.03 -0.05 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 9 7 -0.05 -0.02 0.02 -0.08 -0.02 0.04 0.06 0.02 -0.03 10 6 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 11 6 0.19 0.01 0.01 0.03 0.01 -0.01 0.12 0.11 -0.08 12 6 -0.15 0.10 -0.13 -0.01 -0.01 -0.01 0.00 -0.07 -0.03 13 6 -0.02 0.08 0.02 -0.00 0.01 0.00 -0.01 0.04 0.01 14 6 0.05 -0.01 -0.01 0.01 0.01 0.01 0.03 0.05 0.01 15 6 0.02 -0.05 0.13 0.01 0.00 -0.03 -0.02 -0.09 0.14 16 6 0.02 -0.04 -0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.01 17 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 18 6 -0.06 -0.09 -0.03 -0.09 0.10 0.05 0.01 0.08 -0.05 19 6 0.02 0.01 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 20 6 -0.01 0.04 0.02 -0.00 0.01 0.00 -0.00 0.02 0.01 21 6 -0.01 -0.03 0.04 -0.00 0.00 0.00 0.00 0.01 -0.01 22 6 -0.04 0.07 -0.01 0.00 -0.15 0.03 0.04 -0.08 -0.09 23 6 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.00 24 6 -0.07 0.05 0.04 -0.07 -0.12 0.02 0.08 -0.04 -0.04 25 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 26 6 0.01 0.00 -0.09 -0.01 0.05 -0.13 0.02 -0.00 0.11 27 6 0.07 -0.01 0.06 0.10 0.02 0.09 -0.08 0.01 -0.05 28 6 0.00 0.05 -0.06 0.00 -0.03 -0.11 0.03 -0.04 0.07 29 6 0.04 0.03 0.05 0.09 -0.05 0.06 -0.06 -0.03 -0.06 30 6 0.04 -0.05 -0.03 0.03 0.10 -0.00 -0.05 0.04 0.02 31 6 -0.04 0.01 0.03 -0.06 -0.04 0.02 0.05 -0.00 -0.02 32 1 0.15 -0.11 -0.10 0.05 0.00 0.00 0.02 -0.01 -0.22 33 1 -0.13 0.07 -0.20 -0.00 -0.01 -0.02 0.02 -0.10 -0.13 34 1 -0.07 0.12 -0.09 0.01 -0.01 -0.01 0.07 -0.06 -0.01 35 1 -0.10 -0.21 -0.26 -0.00 -0.02 -0.02 -0.06 -0.28 -0.24 36 1 -0.13 0.18 0.31 -0.01 0.02 0.04 -0.10 0.06 0.28 37 1 -0.14 -0.09 -0.05 -0.01 0.01 0.03 -0.12 0.06 0.22 38 1 0.03 -0.00 0.03 0.01 -0.00 0.01 0.06 -0.02 0.05 39 1 0.04 -0.20 -0.01 0.01 -0.03 -0.01 0.03 -0.10 -0.02 40 1 0.02 0.08 0.02 0.00 0.01 0.00 0.03 0.04 0.02 41 1 0.05 -0.18 -0.03 0.00 -0.03 -0.00 0.01 -0.10 -0.01 42 1 -0.01 -0.10 0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 43 1 0.07 -0.38 -0.09 -0.15 0.76 0.13 -0.13 0.54 0.03 44 1 0.06 -0.01 0.04 0.00 0.00 0.00 -0.00 0.01 -0.00 45 1 0.13 -0.12 -0.11 0.08 0.29 -0.07 -0.10 0.08 0.13 46 1 0.15 -0.15 -0.05 0.14 0.30 0.01 -0.18 0.11 0.09 47 1 -0.01 -0.01 -0.04 -0.05 0.02 -0.04 0.06 0.01 0.02 48 1 0.00 -0.04 0.04 -0.00 0.03 0.07 -0.02 0.03 -0.05 58 59 60 A A A Frequencies -- 840.0033 847.7832 855.7196 Red. masses -- 1.4015 1.4222 1.3691 Frc consts -- 0.5826 0.6022 0.5907 IR Inten -- 0.6678 72.4402 12.0769 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 13 6 -0.01 0.07 0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.01 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.02 0.10 0.02 0.03 -0.12 -0.03 -0.00 -0.00 0.00 20 6 0.02 -0.09 -0.01 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.02 0.00 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.07 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.02 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.02 -0.03 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.03 -0.00 0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.09 0.42 0.07 -0.04 0.17 0.03 -0.00 0.00 0.00 40 1 0.11 -0.56 -0.11 -0.14 0.77 0.16 -0.00 0.00 0.00 41 1 -0.11 0.62 0.13 -0.09 0.51 0.11 -0.00 0.01 0.00 42 1 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.11 0.64 0.15 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.23 -0.05 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.11 0.61 0.14 48 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.05 -0.24 -0.05 61 62 63 A A A Frequencies -- 876.0626 877.6431 880.9131 Red. masses -- 1.4191 1.6380 4.5575 Frc consts -- 0.6417 0.7434 2.0838 IR Inten -- 17.8380 34.1233 40.2323 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.15 -0.03 -0.02 2 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 6 7 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.04 -0.00 0.09 7 7 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.03 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 11 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.06 0.01 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 15 6 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.01 0.07 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.01 0.00 -0.00 -0.00 -0.08 -0.00 0.14 0.01 -0.08 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.10 -0.11 -0.09 -0.01 -0.01 -0.01 0.02 0.02 0.01 22 6 0.01 0.00 -0.01 -0.06 0.01 0.01 0.33 0.10 -0.10 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 24 6 0.00 -0.00 -0.00 -0.02 0.11 0.03 0.02 0.06 -0.01 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.04 -0.01 -0.08 27 6 0.00 0.00 0.01 0.01 -0.09 -0.04 0.05 -0.05 0.10 28 6 -0.01 0.00 -0.00 0.02 -0.01 0.01 -0.11 -0.01 -0.09 29 6 -0.00 0.00 0.01 0.02 -0.10 -0.04 0.01 -0.07 0.14 30 6 0.00 -0.00 -0.00 -0.02 0.07 0.02 0.02 0.04 -0.01 31 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 0.00 32 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.09 0.04 -0.01 33 1 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 34 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 35 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.04 0.06 36 1 -0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.10 -0.13 37 1 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.04 0.02 0.01 38 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.02 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 40 1 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 41 1 0.00 0.00 0.00 -0.00 0.01 0.00 0.03 -0.07 -0.01 42 1 0.53 0.62 0.53 0.03 0.04 0.04 -0.06 -0.07 -0.07 43 1 0.02 0.01 -0.01 -0.07 -0.09 0.02 0.57 0.10 -0.28 44 1 0.07 0.08 0.07 0.01 0.01 0.01 -0.01 -0.01 -0.01 45 1 0.00 -0.00 -0.00 -0.02 0.10 0.04 0.03 0.11 -0.06 46 1 0.01 -0.03 -0.00 -0.11 0.57 0.11 0.03 0.19 0.14 47 1 -0.01 -0.00 -0.00 0.00 0.12 0.03 -0.20 0.07 0.02 48 1 -0.00 -0.03 0.00 -0.11 0.72 0.14 -0.18 0.21 0.20 64 65 66 A A A Frequencies -- 915.7436 929.1341 933.4183 Red. masses -- 1.3982 5.1089 2.4904 Frc consts -- 0.6908 2.5986 1.2784 IR Inten -- 5.2288 5.3691 13.6821 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.01 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 3 9 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 -0.03 -0.01 0.05 0.08 0.04 -0.13 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 6 7 0.00 0.00 0.00 -0.13 0.01 -0.23 -0.02 0.00 -0.03 7 7 0.02 0.02 0.01 -0.01 -0.01 0.02 0.03 0.02 -0.06 8 7 0.01 0.02 0.02 0.01 -0.00 -0.00 -0.02 0.00 0.01 9 7 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.06 -0.00 0.01 -0.13 -0.04 -0.02 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.02 -0.02 -0.01 12 6 -0.01 -0.00 0.01 0.03 0.02 -0.08 -0.11 -0.05 0.20 13 6 -0.00 0.00 -0.00 0.02 0.01 0.00 -0.04 0.01 -0.00 14 6 0.00 0.00 0.00 0.03 0.03 0.01 0.03 0.02 0.04 15 6 0.00 -0.00 0.00 -0.02 0.01 -0.06 0.00 -0.02 -0.01 16 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.02 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 18 6 0.00 0.00 -0.00 -0.16 -0.05 0.09 -0.03 -0.01 0.01 19 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.04 0.01 -0.01 20 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.03 21 6 0.02 0.02 0.01 -0.02 -0.00 0.02 0.03 0.00 -0.03 22 6 -0.00 -0.00 -0.00 0.32 0.03 0.26 0.05 0.00 0.04 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.07 -0.01 0.03 -0.01 -0.00 0.01 25 6 -0.10 -0.11 -0.09 0.00 -0.00 -0.01 -0.00 0.01 0.02 26 6 -0.00 0.00 -0.00 0.04 -0.01 0.07 0.01 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.00 0.00 -0.01 28 6 -0.00 0.00 -0.00 0.10 -0.01 0.08 0.02 -0.00 0.01 29 6 0.00 -0.00 0.00 0.00 0.03 -0.13 0.00 0.00 -0.02 30 6 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 -0.07 -0.08 0.05 -0.12 -0.04 33 1 -0.00 0.00 -0.03 0.01 0.01 0.16 -0.07 0.01 -0.46 34 1 0.03 0.01 0.03 -0.14 -0.09 -0.19 0.39 0.26 0.52 35 1 -0.00 0.00 0.00 -0.03 -0.11 -0.12 -0.05 -0.01 -0.05 36 1 -0.00 0.00 0.00 -0.05 0.08 0.18 -0.05 0.14 0.17 37 1 -0.00 -0.00 -0.00 -0.07 0.00 0.06 -0.06 -0.04 -0.04 38 1 0.00 0.00 -0.01 -0.06 -0.02 0.07 0.11 0.05 -0.12 39 1 -0.00 -0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.02 0.06 40 1 0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.08 0.02 0.02 41 1 0.00 0.00 0.00 -0.04 0.02 -0.00 0.07 0.05 0.02 42 1 -0.07 -0.09 -0.08 -0.03 0.02 0.02 0.07 -0.04 -0.04 43 1 -0.00 0.00 -0.00 0.61 0.11 0.04 0.10 0.03 0.01 44 1 0.55 0.61 0.53 0.05 0.02 0.01 -0.11 -0.05 -0.01 45 1 -0.00 -0.00 -0.00 0.08 0.00 0.08 0.01 0.00 0.01 46 1 0.00 -0.00 0.00 -0.03 0.01 -0.06 -0.01 0.00 -0.01 47 1 -0.00 -0.00 -0.00 0.15 0.06 0.02 0.03 0.01 0.00 48 1 -0.00 -0.00 0.00 0.09 0.06 -0.12 0.02 0.01 -0.02 67 68 69 A A A Frequencies -- 976.0720 980.5743 986.1826 Red. masses -- 2.3488 2.6683 1.3208 Frc consts -- 1.3185 1.5116 0.7568 IR Inten -- 5.6050 18.9639 0.0253 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.00 5 7 0.03 -0.03 -0.04 -0.04 -0.02 0.06 -0.00 -0.00 0.00 6 7 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.06 -0.04 -0.01 -0.09 0.08 0.02 -0.00 0.00 0.00 8 7 -0.13 0.09 0.05 0.18 -0.11 -0.07 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.07 0.13 -0.00 -0.04 0.05 0.00 -0.00 0.00 -0.00 11 6 0.03 0.03 0.06 0.01 0.00 0.02 0.00 0.00 0.00 12 6 0.03 -0.02 -0.02 0.00 -0.04 0.03 0.00 -0.00 0.00 13 6 -0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 14 6 0.01 -0.08 -0.04 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 15 6 0.03 -0.01 0.04 0.01 -0.01 0.01 0.00 0.00 0.00 16 6 -0.00 0.02 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 17 6 0.02 -0.09 -0.02 0.02 -0.10 -0.02 -0.00 0.00 0.00 18 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.02 -0.01 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.07 0.03 -0.01 0.07 0.04 0.00 -0.00 -0.00 21 6 0.02 0.05 -0.08 -0.01 -0.06 0.09 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.00 25 6 0.01 -0.08 0.08 -0.03 0.12 -0.12 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.11 0.02 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.12 -0.03 29 6 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 32 1 0.04 0.13 0.12 0.02 0.01 0.03 0.00 0.01 0.00 33 1 0.05 -0.08 -0.01 0.01 -0.04 -0.04 0.00 -0.00 0.00 34 1 -0.01 -0.09 -0.06 0.07 -0.08 0.03 -0.00 -0.00 -0.00 35 1 -0.03 0.07 0.00 -0.02 0.02 -0.01 -0.00 0.00 0.00 36 1 0.01 0.05 -0.07 -0.01 0.04 0.01 0.00 0.00 -0.00 37 1 0.03 -0.14 -0.26 -0.00 -0.06 -0.09 0.00 -0.00 -0.01 38 1 0.11 -0.01 -0.20 0.00 -0.02 -0.09 0.00 0.00 -0.00 39 1 -0.14 0.62 0.11 -0.18 0.68 0.09 0.01 -0.01 0.00 40 1 0.01 0.07 0.01 -0.03 0.08 -0.03 0.00 -0.00 0.00 41 1 0.12 -0.42 -0.07 0.11 -0.42 -0.06 -0.00 0.01 0.00 42 1 0.14 -0.04 -0.08 -0.22 0.09 0.08 -0.00 0.00 0.00 43 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 44 1 0.10 -0.13 0.02 -0.14 0.19 -0.04 -0.00 0.00 -0.00 45 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.63 -0.14 46 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 47 1 0.02 0.01 0.00 0.00 0.01 0.00 -0.13 0.71 0.15 48 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.02 0.07 0.01 70 71 72 A A A Frequencies -- 990.0094 996.7143 1007.0694 Red. masses -- 2.2284 2.4352 1.3264 Frc consts -- 1.2868 1.4253 0.7926 IR Inten -- 27.0466 45.3694 0.2610 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.02 -0.01 0.05 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 0.05 0.01 0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.03 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 0.01 0.04 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 6 7 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 7 0.03 -0.03 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 -0.04 0.02 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.07 -0.12 0.02 0.01 0.05 -0.00 0.00 0.00 0.00 11 6 -0.04 -0.07 -0.07 0.03 0.07 0.04 0.00 0.00 0.00 12 6 -0.04 0.03 -0.02 -0.03 -0.04 0.02 -0.00 -0.00 -0.00 13 6 0.05 0.06 -0.01 0.05 0.01 -0.04 0.00 0.00 0.00 14 6 -0.00 0.11 0.05 -0.02 -0.07 -0.05 -0.00 -0.00 -0.00 15 6 -0.04 0.02 -0.05 0.03 -0.01 0.04 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.03 -0.02 -0.00 -0.05 0.00 0.00 -0.00 17 6 0.00 -0.07 -0.03 -0.03 0.05 -0.01 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.05 -0.01 -0.09 -0.05 0.03 -0.17 -0.00 -0.00 0.00 20 6 -0.02 0.02 0.10 -0.01 -0.07 0.18 -0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 24 6 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 0.02 -0.04 0.03 -0.01 0.01 -0.01 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.12 -0.03 28 6 -0.02 -0.00 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.00 29 6 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.02 0.10 0.02 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.05 -0.27 -0.19 0.01 0.28 0.14 -0.00 0.00 0.00 33 1 -0.05 0.08 -0.01 -0.02 -0.03 -0.16 -0.00 -0.00 -0.00 34 1 -0.03 0.11 0.02 0.12 -0.04 0.07 0.00 -0.00 0.00 35 1 0.02 -0.13 -0.05 0.01 0.10 0.07 0.00 -0.00 -0.00 36 1 -0.03 -0.02 0.17 0.05 -0.05 -0.19 0.00 -0.00 -0.00 37 1 -0.07 0.17 0.34 0.08 -0.08 -0.19 0.00 0.00 0.00 38 1 -0.14 -0.00 0.16 0.10 0.00 -0.03 -0.00 -0.00 0.00 39 1 -0.29 0.47 -0.10 -0.21 -0.34 -0.33 0.00 0.00 0.00 40 1 -0.22 0.06 -0.23 -0.29 -0.00 -0.42 0.00 -0.00 0.00 41 1 0.01 -0.26 0.05 -0.08 0.13 0.24 -0.00 -0.00 -0.00 42 1 0.07 -0.03 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 43 1 -0.02 -0.02 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 44 1 0.04 -0.05 0.02 -0.04 0.02 -0.00 -0.00 -0.00 0.00 45 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.01 46 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.13 0.72 0.15 47 1 -0.03 0.02 -0.00 0.02 -0.00 0.01 -0.01 0.04 0.01 48 1 -0.00 -0.01 0.02 0.00 0.00 -0.02 0.12 -0.61 -0.13 73 74 75 A A A Frequencies -- 1017.5368 1038.5074 1044.8928 Red. masses -- 2.4698 2.9929 2.3680 Frc consts -- 1.5066 1.9018 1.5233 IR Inten -- 38.7443 7.6444 70.6481 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.04 0.03 -0.07 5 7 0.01 0.03 0.03 -0.00 -0.00 0.01 0.02 -0.02 -0.01 6 7 -0.01 -0.00 -0.01 -0.03 0.00 -0.05 0.02 0.01 -0.08 7 7 0.04 0.01 -0.06 0.01 0.00 -0.01 -0.05 -0.01 0.08 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.16 -0.09 0.05 0.01 0.02 0.02 -0.04 0.06 0.13 11 6 0.02 0.10 0.01 -0.00 0.01 0.02 -0.04 -0.02 0.14 12 6 -0.12 -0.06 0.00 -0.02 -0.02 -0.00 -0.01 -0.03 -0.04 13 6 0.08 0.06 0.03 0.02 0.00 0.00 0.01 -0.02 0.00 14 6 -0.08 -0.03 -0.07 0.00 -0.01 -0.02 -0.03 0.05 -0.12 15 6 0.03 0.01 0.05 -0.00 -0.00 0.02 0.07 0.01 0.12 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 17 6 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 19 6 -0.06 -0.04 0.09 -0.01 -0.00 0.01 0.00 0.00 -0.01 20 6 -0.03 0.03 -0.11 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 21 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.04 -0.00 -0.04 22 6 0.00 -0.00 0.01 0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.04 0.01 -0.02 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 26 6 -0.00 0.00 -0.00 0.07 -0.03 0.18 -0.01 0.00 -0.02 27 6 0.00 0.00 0.01 -0.11 0.02 -0.16 0.01 -0.00 0.01 28 6 0.02 0.00 0.02 -0.12 0.02 -0.17 0.00 -0.00 0.01 29 6 -0.00 0.00 -0.03 0.07 -0.03 0.19 -0.01 0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.01 0.37 0.14 -0.03 0.01 -0.00 -0.02 -0.40 -0.06 33 1 -0.13 0.08 -0.33 -0.01 -0.01 -0.07 0.01 -0.12 -0.09 34 1 0.23 0.06 0.18 0.05 -0.03 0.01 -0.00 -0.03 -0.04 35 1 0.12 0.07 0.17 0.00 -0.04 -0.04 0.12 -0.40 -0.23 36 1 0.11 -0.29 -0.40 -0.00 -0.02 -0.00 0.02 -0.38 -0.09 37 1 0.16 0.12 0.09 -0.01 -0.01 -0.00 -0.05 0.20 0.45 38 1 -0.09 -0.01 0.14 0.02 0.00 -0.02 0.02 0.03 -0.08 39 1 -0.03 0.22 0.06 -0.00 -0.01 -0.01 0.01 -0.06 -0.02 40 1 -0.04 -0.00 0.13 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 41 1 -0.02 -0.05 -0.13 -0.01 0.01 -0.01 -0.06 -0.00 0.01 42 1 0.02 -0.01 0.02 -0.00 0.01 0.00 0.07 -0.01 -0.04 43 1 0.04 0.01 -0.02 -0.08 -0.03 0.11 -0.11 -0.04 0.09 44 1 -0.07 0.01 0.04 -0.02 0.01 0.01 0.09 -0.02 -0.07 45 1 -0.00 0.00 -0.00 0.39 0.02 0.21 -0.06 -0.01 -0.03 46 1 0.00 -0.01 0.00 0.06 0.09 -0.44 0.00 -0.01 0.03 47 1 0.02 -0.00 0.02 0.04 0.10 -0.42 -0.01 -0.01 0.04 48 1 -0.01 0.01 -0.03 0.38 0.03 0.23 -0.04 -0.00 -0.01 76 77 78 A A A Frequencies -- 1056.5370 1076.9061 1088.0170 Red. masses -- 3.6516 2.9370 2.3055 Frc consts -- 2.4016 2.0068 1.6080 IR Inten -- 32.3722 74.3066 44.0252 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.02 -0.01 -0.01 -0.04 -0.02 0.03 0.01 0.01 -0.03 5 7 0.06 -0.01 -0.05 0.02 -0.01 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.01 0.03 -0.02 -0.00 -0.02 0.06 -0.01 0.16 7 7 -0.17 -0.07 0.28 -0.06 -0.01 0.08 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.13 -0.05 0.08 0.15 0.03 -0.02 0.09 0.10 11 6 0.04 0.06 -0.04 -0.04 -0.05 -0.01 0.03 -0.07 0.00 12 6 -0.04 0.08 0.02 -0.10 -0.05 -0.01 -0.02 -0.03 -0.03 13 6 -0.05 0.03 0.00 0.16 0.01 -0.00 0.05 -0.01 0.01 14 6 -0.03 -0.02 0.01 0.08 -0.02 0.04 -0.02 0.02 0.01 15 6 0.01 -0.01 -0.01 -0.07 0.00 -0.08 -0.02 0.03 -0.12 16 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.01 17 6 0.01 -0.02 -0.00 -0.03 0.00 0.03 -0.00 0.01 -0.00 18 6 -0.03 -0.01 0.00 0.07 0.01 0.00 -0.08 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.11 -0.03 0.08 -0.02 -0.01 0.01 20 6 0.01 -0.00 0.02 -0.02 0.01 -0.09 -0.01 0.00 -0.02 21 6 0.15 -0.02 -0.14 0.08 -0.01 -0.08 0.01 0.00 -0.01 22 6 0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 -0.07 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.05 0.05 -0.02 -0.03 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.04 27 6 -0.02 0.00 -0.02 0.02 -0.00 0.03 -0.03 0.00 -0.04 28 6 0.01 0.00 -0.01 -0.02 -0.00 0.00 0.04 0.00 0.01 29 6 0.01 0.00 0.00 -0.02 -0.01 0.02 0.03 0.01 -0.04 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.08 0.26 0.10 -0.16 -0.03 -0.11 0.25 -0.21 0.11 33 1 -0.04 0.09 0.06 -0.10 0.04 -0.32 -0.00 -0.07 -0.10 34 1 -0.15 0.37 0.12 0.20 -0.09 0.07 0.04 -0.09 -0.04 35 1 0.02 0.15 0.15 -0.13 0.02 -0.12 0.04 -0.00 0.06 36 1 0.05 -0.02 -0.16 -0.09 0.29 0.31 0.02 -0.06 -0.03 37 1 0.09 0.00 -0.08 -0.11 -0.17 -0.22 0.02 0.06 0.11 38 1 -0.11 -0.01 0.16 0.13 -0.00 -0.17 0.08 0.02 -0.13 39 1 -0.00 0.10 0.04 -0.12 -0.09 -0.09 -0.02 -0.05 -0.05 40 1 0.03 0.02 -0.01 -0.11 -0.04 0.08 -0.03 -0.01 0.01 41 1 0.02 -0.02 0.02 0.14 0.07 -0.13 -0.03 0.01 -0.02 42 1 0.33 -0.16 -0.16 0.20 -0.08 -0.07 0.01 0.01 -0.01 43 1 0.10 0.04 -0.09 -0.17 -0.06 0.17 0.51 0.18 -0.53 44 1 0.34 -0.09 -0.23 0.09 -0.02 -0.08 0.01 -0.00 -0.01 45 1 0.09 0.01 0.04 -0.13 -0.01 -0.04 0.24 0.04 0.06 46 1 0.01 0.02 -0.07 -0.03 -0.02 0.11 0.01 0.03 -0.12 47 1 0.04 0.02 -0.05 -0.06 -0.02 0.05 0.06 0.02 -0.03 48 1 0.06 0.01 0.01 -0.09 -0.02 0.01 0.16 0.04 -0.04 79 80 81 A A A Frequencies -- 1124.0142 1137.0588 1144.9185 Red. masses -- 1.8625 1.9623 2.4821 Frc consts -- 1.3864 1.4948 1.9170 IR Inten -- 31.3834 24.5874 69.2722 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 2 9 0.01 -0.01 0.05 0.00 -0.00 0.01 -0.01 0.00 -0.03 3 9 0.03 0.00 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.01 4 8 -0.01 -0.01 0.03 -0.01 0.00 0.01 -0.05 -0.03 0.07 5 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.04 6 7 0.06 0.02 -0.01 -0.05 -0.01 -0.01 0.07 0.02 -0.06 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.03 -0.11 -0.05 0.07 0.00 0.06 0.08 -0.13 11 6 -0.05 0.00 0.03 0.14 -0.11 -0.12 -0.03 -0.12 -0.08 12 6 0.03 0.03 0.04 0.01 0.00 0.00 -0.04 -0.00 0.04 13 6 0.02 0.02 -0.07 0.00 -0.00 -0.02 -0.01 -0.01 0.01 14 6 0.01 0.01 -0.02 -0.11 0.04 0.07 -0.04 0.04 0.06 15 6 0.06 -0.00 0.08 -0.00 0.02 0.03 0.08 0.02 0.14 16 6 0.00 0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.05 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 0.03 0.01 0.01 18 6 -0.02 -0.01 0.01 -0.00 0.00 -0.03 -0.02 -0.01 0.01 19 6 -0.06 -0.02 0.05 -0.02 -0.01 0.02 0.03 0.01 -0.01 20 6 0.06 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 21 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.05 -0.01 -0.04 22 6 -0.03 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.04 0.00 0.02 24 6 -0.04 -0.01 0.03 0.01 0.01 -0.03 -0.03 -0.02 0.04 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.03 -0.00 -0.01 28 6 0.01 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 0.00 29 6 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.02 0.01 -0.04 30 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 32 1 -0.17 -0.02 -0.09 0.28 -0.14 -0.01 -0.33 -0.09 -0.34 33 1 0.04 0.01 0.08 0.02 -0.03 -0.00 -0.11 0.27 -0.04 34 1 -0.05 0.04 0.02 -0.01 -0.04 -0.03 0.16 -0.19 0.02 35 1 -0.01 -0.09 -0.09 0.13 0.21 0.38 0.02 0.09 0.14 36 1 -0.02 -0.03 0.04 0.09 -0.17 -0.29 0.01 -0.03 -0.04 37 1 -0.05 0.01 0.04 0.18 0.18 0.16 0.04 0.07 0.07 38 1 -0.02 -0.01 0.07 0.14 0.01 -0.17 0.08 -0.02 -0.12 39 1 -0.27 -0.04 -0.16 -0.12 -0.04 -0.10 0.16 0.00 0.13 40 1 0.12 -0.02 0.23 0.05 -0.01 0.08 -0.18 0.00 -0.21 41 1 0.72 0.19 -0.19 0.29 0.08 -0.07 -0.33 -0.09 0.10 42 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.16 -0.10 -0.04 43 1 0.15 0.06 -0.17 -0.21 -0.10 0.23 0.12 0.04 -0.15 44 1 -0.02 0.01 0.01 0.01 -0.00 -0.01 -0.04 0.03 0.01 45 1 0.10 0.02 0.01 -0.17 -0.03 0.01 0.19 0.03 -0.00 46 1 -0.00 0.01 -0.04 0.09 0.04 -0.09 -0.07 -0.02 0.03 47 1 0.00 -0.00 0.02 0.10 0.04 -0.12 -0.07 -0.04 0.10 48 1 0.08 0.02 -0.02 -0.18 -0.04 0.02 0.19 0.04 -0.03 82 83 84 A A A Frequencies -- 1152.6125 1173.8129 1184.6733 Red. masses -- 1.3948 1.7397 1.8813 Frc consts -- 1.0918 1.4123 1.5556 IR Inten -- 5.2590 69.0366 21.4877 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.07 0.00 0.00 -0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 0.01 0.00 0.00 4 8 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.03 -0.01 0.08 6 7 -0.05 -0.01 -0.02 0.02 0.01 -0.01 -0.04 -0.01 0.04 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.03 8 7 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.03 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.00 0.03 0.00 0.00 0.03 0.05 0.02 -0.09 11 6 0.04 -0.00 -0.02 -0.01 -0.01 -0.04 0.04 -0.02 0.10 12 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.02 13 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.09 -0.01 -0.02 14 6 -0.02 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.03 -0.06 15 6 -0.02 -0.00 -0.01 0.02 0.00 0.03 -0.05 0.00 -0.09 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.01 -0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.02 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.03 0.01 -0.07 0.03 0.01 -0.02 20 6 0.01 0.00 0.00 -0.04 -0.01 -0.00 0.02 -0.00 0.03 21 6 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.07 -0.02 -0.05 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.06 -0.02 -0.00 -0.01 24 6 0.06 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.03 0.02 0.00 26 6 0.04 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.04 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.12 0.00 0.05 -0.10 0.03 -0.10 0.21 -0.02 0.24 33 1 0.02 -0.06 0.00 -0.00 0.01 -0.02 -0.16 0.47 0.08 34 1 -0.03 0.03 -0.01 0.00 -0.03 -0.02 0.20 -0.40 -0.09 35 1 0.03 0.04 0.08 -0.02 0.06 0.04 0.07 -0.18 -0.11 36 1 0.02 -0.03 -0.07 0.00 0.04 0.00 -0.00 -0.14 -0.00 37 1 0.05 0.03 0.02 0.01 -0.02 -0.04 -0.02 0.09 0.16 38 1 0.02 0.01 -0.02 -0.00 -0.00 -0.03 -0.09 -0.02 0.10 39 1 -0.04 -0.01 -0.04 0.28 0.03 0.24 0.01 0.01 0.01 40 1 0.05 -0.00 0.05 0.61 0.01 0.53 0.21 0.01 0.14 41 1 0.09 0.02 -0.02 -0.31 -0.08 0.07 0.14 0.03 0.00 42 1 -0.03 0.02 0.01 0.06 -0.05 0.01 0.26 -0.17 -0.06 43 1 -0.06 -0.02 0.07 0.01 0.00 -0.02 -0.03 -0.01 0.04 44 1 0.02 -0.01 -0.01 0.04 -0.01 -0.03 -0.16 0.08 0.08 45 1 0.35 0.07 -0.05 0.01 0.00 0.00 -0.04 -0.01 -0.01 46 1 -0.35 -0.16 0.43 0.01 0.01 -0.02 -0.03 -0.02 0.06 47 1 -0.31 -0.12 0.32 0.01 0.00 -0.00 -0.00 0.00 -0.01 48 1 0.47 0.09 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1190.2126 1210.7224 1214.9376 Red. masses -- 1.7589 1.2339 2.4617 Frc consts -- 1.4680 1.0656 2.1409 IR Inten -- 48.2300 15.4678 29.6553 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.04 3 9 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.04 5 7 0.04 -0.05 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.02 6 7 -0.00 -0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 0.00 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.08 -0.02 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.01 9 7 -0.00 0.00 0.00 0.03 0.01 -0.01 0.01 0.00 -0.00 10 6 0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.10 0.01 0.20 11 6 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.05 0.03 -0.08 12 6 -0.02 0.03 -0.02 0.00 0.00 0.01 -0.04 -0.04 -0.07 13 6 0.01 0.00 0.00 0.02 0.00 -0.00 -0.14 -0.04 0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.04 16 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.03 0.09 17 6 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.03 0.01 -0.08 18 6 0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.01 19 6 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.07 0.02 -0.03 20 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.00 0.04 21 6 0.04 0.06 -0.11 -0.00 -0.00 0.00 0.02 0.00 -0.02 22 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 23 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 25 6 -0.07 -0.06 0.15 0.00 -0.00 -0.00 -0.00 -0.00 0.01 26 6 0.00 0.00 0.00 -0.04 -0.00 -0.02 -0.01 -0.00 -0.01 27 6 -0.00 -0.00 0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.01 0.01 -0.04 0.00 0.00 -0.01 29 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 30 6 0.00 0.00 -0.00 -0.08 -0.02 0.04 -0.02 -0.01 0.01 31 6 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.22 -0.00 -0.25 33 1 -0.03 0.04 -0.01 0.01 -0.03 -0.00 -0.11 0.19 0.00 34 1 -0.06 0.11 0.00 -0.01 0.02 0.01 0.09 -0.14 -0.07 35 1 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.08 0.17 0.09 36 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.16 0.02 37 1 0.00 0.01 0.01 -0.00 0.01 0.01 0.02 -0.09 -0.15 38 1 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.04 39 1 0.04 0.00 0.04 0.04 0.00 0.04 -0.34 -0.02 -0.40 40 1 0.04 -0.00 0.04 -0.03 -0.00 -0.02 0.26 0.02 0.15 41 1 -0.05 -0.01 0.01 -0.05 -0.01 0.01 0.38 0.09 -0.06 42 1 -0.47 0.51 -0.11 -0.01 0.00 0.00 0.01 0.01 -0.02 43 1 -0.00 -0.00 0.00 0.07 0.02 -0.06 0.07 0.02 -0.07 44 1 -0.49 0.10 0.40 0.01 -0.00 -0.01 -0.05 0.01 0.04 45 1 -0.00 -0.00 -0.00 -0.41 -0.06 -0.05 -0.08 -0.01 -0.01 46 1 -0.00 -0.00 0.00 -0.17 -0.10 0.32 -0.01 -0.01 0.02 47 1 -0.00 -0.00 0.00 0.32 0.17 -0.50 0.07 0.04 -0.11 48 1 0.00 0.00 0.00 0.51 0.08 0.07 0.10 0.02 0.01 88 89 90 A A A Frequencies -- 1242.9244 1247.5330 1250.5492 Red. masses -- 2.6397 2.1458 1.8026 Frc consts -- 2.4027 1.9676 1.6610 IR Inten -- 55.5036 7.3935 31.0124 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.02 -0.00 0.02 -0.02 -0.00 0.02 -0.03 -0.01 0.03 5 7 0.02 -0.00 -0.02 0.03 -0.01 -0.03 0.04 -0.02 -0.03 6 7 -0.05 -0.01 -0.04 -0.01 -0.00 -0.01 0.02 -0.00 0.03 7 7 -0.01 0.01 0.00 -0.02 0.02 -0.00 -0.03 0.04 -0.01 8 7 -0.00 -0.02 0.02 -0.01 -0.03 0.04 -0.01 -0.04 0.06 9 7 0.06 0.02 -0.03 -0.07 -0.02 0.03 0.03 0.01 -0.01 10 6 0.04 0.02 -0.04 0.07 0.03 -0.05 0.08 0.04 -0.06 11 6 0.05 -0.03 0.02 0.02 -0.04 0.03 -0.00 -0.05 0.04 12 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 13 6 -0.03 -0.00 -0.00 -0.04 -0.01 0.00 -0.05 -0.01 0.00 14 6 -0.01 0.02 -0.01 -0.00 0.02 -0.02 0.01 0.03 -0.02 15 6 -0.03 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.03 16 6 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.03 -0.01 0.04 17 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 6 0.00 -0.01 0.08 -0.01 -0.01 0.03 0.01 0.01 -0.04 19 6 0.01 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 20 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 21 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 22 6 -0.11 -0.04 0.08 -0.03 -0.01 0.02 0.06 0.02 -0.05 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 24 6 0.17 0.04 -0.06 0.05 0.01 -0.03 -0.09 -0.02 0.04 25 6 0.01 -0.01 -0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 26 6 0.04 0.02 -0.06 -0.04 -0.02 0.06 0.01 0.01 -0.02 27 6 0.09 0.02 -0.02 -0.06 -0.01 -0.02 0.01 -0.00 0.02 28 6 -0.09 -0.02 0.00 0.03 0.01 -0.03 0.01 -0.00 0.02 29 6 -0.07 -0.03 0.06 0.04 0.01 0.00 -0.00 0.00 -0.02 30 6 -0.15 -0.04 0.08 0.20 0.06 -0.09 -0.08 -0.02 0.03 31 6 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.00 32 1 -0.03 0.09 0.02 -0.08 0.12 0.04 -0.07 0.14 0.09 33 1 0.02 -0.07 -0.04 -0.00 -0.06 -0.06 -0.02 -0.03 -0.06 34 1 -0.01 0.14 0.08 0.00 0.18 0.11 0.02 0.20 0.13 35 1 0.05 -0.04 0.01 0.04 -0.07 -0.03 0.03 -0.10 -0.08 36 1 0.00 -0.06 -0.02 -0.01 -0.06 0.02 -0.01 -0.06 0.06 37 1 0.02 0.05 0.07 -0.01 0.05 0.08 -0.04 0.04 0.09 38 1 0.07 0.00 -0.10 0.10 0.01 -0.12 0.10 0.01 -0.13 39 1 -0.02 0.00 -0.02 -0.06 0.00 -0.07 -0.08 0.00 -0.09 40 1 0.07 0.00 0.05 0.12 0.01 0.08 0.14 0.01 0.10 41 1 0.02 0.00 0.01 0.02 0.00 0.01 0.01 -0.00 0.02 42 1 -0.15 0.12 0.01 -0.25 0.21 0.01 -0.34 0.29 0.01 43 1 0.55 0.18 -0.46 0.21 0.06 -0.17 -0.31 -0.10 0.25 44 1 0.14 -0.06 -0.08 0.26 -0.11 -0.15 0.35 -0.15 -0.20 45 1 0.08 0.03 -0.07 -0.48 -0.09 0.03 0.28 0.05 0.00 46 1 0.20 0.07 -0.16 -0.28 -0.12 0.32 0.12 0.06 -0.16 47 1 -0.14 -0.04 0.06 -0.01 -0.01 0.04 0.06 0.02 -0.05 48 1 -0.23 -0.06 0.06 -0.17 -0.03 -0.02 0.18 0.04 -0.01 91 92 93 A A A Frequencies -- 1268.8398 1280.8461 1330.3844 Red. masses -- 1.7371 1.8308 5.1481 Frc consts -- 1.6477 1.7696 5.3684 IR Inten -- 14.8398 18.6836 84.5042 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.02 -0.00 -0.01 0.02 0.02 -0.01 0.09 3 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.16 -0.03 -0.03 4 8 0.02 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.01 -0.02 5 7 0.02 -0.08 0.08 0.00 0.05 -0.05 0.00 -0.00 0.01 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.02 0.07 -0.06 0.00 -0.03 0.03 -0.01 0.01 -0.00 8 7 -0.03 -0.03 0.07 0.02 0.01 -0.03 0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 -0.03 0.05 0.10 0.03 0.06 0.02 -0.01 0.08 11 6 -0.01 0.04 -0.02 0.01 -0.04 -0.00 0.01 -0.03 -0.02 12 6 -0.03 0.05 -0.02 0.00 -0.05 -0.01 0.00 0.01 -0.01 13 6 -0.01 0.01 -0.05 -0.11 -0.00 -0.11 -0.09 0.00 -0.12 14 6 -0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 15 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.00 16 6 0.04 0.02 -0.06 0.04 0.02 -0.06 -0.09 0.03 -0.24 17 6 -0.02 -0.01 0.01 -0.05 -0.01 -0.01 -0.14 -0.06 0.14 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.01 0.02 0.00 0.01 20 6 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.16 0.02 0.05 21 6 0.06 -0.01 -0.05 -0.04 0.01 0.03 0.00 0.00 -0.01 22 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.02 -0.01 0.04 -0.03 -0.02 0.06 0.38 0.08 -0.02 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 25 6 0.01 -0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 -0.15 -0.07 -0.13 0.20 0.02 -0.08 0.22 0.05 33 1 -0.11 0.31 0.09 0.02 -0.11 -0.06 0.01 -0.01 -0.04 34 1 0.06 -0.25 -0.13 0.00 0.15 0.08 -0.02 -0.09 -0.06 35 1 -0.03 0.07 0.04 0.02 -0.03 -0.02 -0.00 -0.00 -0.02 36 1 0.01 0.05 -0.04 -0.01 -0.01 0.05 -0.01 -0.00 0.04 37 1 0.02 -0.04 -0.07 -0.02 0.02 0.04 -0.03 0.00 0.02 38 1 -0.10 -0.01 0.11 0.04 -0.00 -0.12 -0.00 0.00 0.01 39 1 0.27 0.01 0.30 0.49 0.01 0.53 -0.36 -0.08 -0.04 40 1 -0.18 -0.00 -0.15 -0.18 0.01 -0.21 0.14 0.01 0.11 41 1 0.14 0.03 -0.04 0.38 0.08 -0.06 -0.54 -0.16 0.28 42 1 -0.29 0.31 -0.05 0.08 -0.09 0.03 0.02 0.00 -0.00 43 1 0.03 0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.00 0.01 44 1 0.40 -0.15 -0.24 -0.14 0.05 0.09 0.01 -0.01 0.01 45 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 46 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.03 47 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 48 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.03 -0.01 -0.00 94 95 96 A A A Frequencies -- 1332.1959 1339.4487 1344.9129 Red. masses -- 1.7481 2.8888 1.7697 Frc consts -- 1.8279 3.0537 1.8860 IR Inten -- 11.8658 47.1298 26.4162 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 5 7 0.00 -0.01 0.01 -0.05 0.15 -0.11 -0.03 0.02 0.02 6 7 -0.06 -0.01 -0.03 -0.01 -0.00 0.00 0.01 0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.08 0.08 -0.01 -0.04 0.06 -0.03 8 7 -0.01 0.00 0.00 0.11 -0.01 -0.11 0.04 0.01 -0.05 9 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.03 0.01 -0.04 -0.09 -0.04 0.05 11 6 0.02 0.00 0.00 -0.01 0.08 0.03 -0.00 -0.10 -0.05 12 6 -0.00 0.01 0.00 0.03 -0.07 0.06 0.02 -0.01 -0.01 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.01 0.07 14 6 -0.01 -0.00 -0.00 -0.02 -0.03 0.02 0.03 0.04 -0.03 15 6 -0.02 -0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.03 16 6 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.03 0.01 -0.02 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.01 -0.03 18 6 0.10 0.01 0.08 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.01 20 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 21 6 0.00 -0.00 -0.00 -0.04 0.00 0.03 0.01 -0.01 -0.00 22 6 0.00 0.01 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.01 0.01 -0.02 -0.03 -0.01 0.04 24 6 0.03 -0.03 0.16 0.00 -0.00 0.01 0.01 0.00 0.01 25 6 0.00 0.01 -0.01 -0.02 -0.15 0.19 -0.00 -0.06 0.07 26 6 -0.02 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.03 0.02 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.04 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.01 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.01 0.00 -0.00 0.16 -0.47 -0.15 -0.15 0.74 0.32 33 1 0.01 -0.03 -0.01 -0.01 0.08 -0.07 -0.05 0.18 0.12 34 1 -0.01 -0.00 -0.01 0.15 -0.32 -0.02 0.01 -0.13 -0.07 35 1 0.02 0.00 0.02 -0.03 0.04 0.04 0.03 -0.06 -0.08 36 1 -0.00 -0.01 -0.00 0.03 0.02 -0.11 -0.05 -0.03 0.18 37 1 0.02 0.01 0.01 0.05 -0.04 -0.10 -0.10 0.05 0.15 38 1 -0.00 -0.00 0.01 -0.07 -0.02 0.10 0.12 0.02 -0.15 39 1 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.04 0.00 -0.07 40 1 0.00 0.00 0.00 0.01 -0.00 0.02 -0.05 -0.00 -0.04 41 1 -0.02 -0.00 0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.03 42 1 0.00 -0.00 -0.00 0.04 -0.06 0.03 0.09 -0.07 -0.01 43 1 0.02 0.01 -0.08 -0.00 0.00 0.00 0.01 -0.00 -0.01 44 1 -0.02 0.02 0.00 0.48 -0.37 -0.07 0.18 -0.14 -0.02 45 1 -0.52 -0.08 -0.06 -0.04 -0.01 -0.00 -0.03 -0.01 -0.00 46 1 0.27 0.15 -0.47 0.02 0.01 -0.03 0.01 0.01 -0.02 47 1 -0.17 -0.09 0.26 -0.02 -0.01 0.03 -0.02 -0.01 0.03 48 1 0.46 0.08 0.01 0.04 0.01 0.00 0.02 0.00 0.00 97 98 99 A A A Frequencies -- 1353.3781 1363.0618 1380.1842 Red. masses -- 3.2996 1.5974 4.2325 Frc consts -- 3.5609 1.7486 4.7503 IR Inten -- 4.5229 13.5852 36.5931 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.01 0.02 0.02 5 7 -0.01 -0.01 0.01 0.03 0.07 -0.06 0.01 -0.05 0.05 6 7 -0.06 -0.01 -0.04 -0.01 -0.00 -0.00 -0.05 -0.01 -0.02 7 7 -0.01 0.01 -0.01 0.01 -0.05 0.04 -0.01 0.03 -0.03 8 7 0.00 0.01 -0.01 -0.01 -0.03 0.04 -0.00 0.05 -0.05 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.05 -0.01 -0.00 0.01 -0.04 -0.06 11 6 0.02 -0.00 0.01 -0.02 0.03 0.00 0.07 0.05 0.09 12 6 -0.00 0.02 0.01 0.03 -0.14 -0.04 -0.00 0.01 -0.02 13 6 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.06 -0.05 0.22 14 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.04 -0.02 0.01 15 6 -0.02 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.05 16 6 0.00 -0.00 -0.00 0.02 0.01 -0.03 0.13 0.05 -0.11 17 6 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.11 0.00 -0.11 18 6 0.13 0.01 0.09 -0.00 0.00 -0.00 0.11 0.01 0.07 19 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.10 0.00 -0.12 20 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.16 0.04 -0.06 21 6 0.00 -0.00 -0.00 -0.03 0.02 0.01 0.01 -0.04 0.03 22 6 0.00 0.01 -0.06 0.00 0.00 -0.00 -0.01 0.00 -0.03 23 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 -0.04 0.18 24 6 0.01 -0.03 0.15 0.01 -0.00 0.02 -0.07 -0.00 -0.06 25 6 -0.00 -0.01 0.01 0.01 0.02 -0.04 -0.01 -0.01 0.02 26 6 -0.15 -0.01 -0.05 -0.01 -0.00 -0.01 0.03 0.00 0.01 27 6 0.02 0.03 -0.12 0.00 0.00 -0.01 -0.03 -0.02 0.05 28 6 0.01 0.02 -0.08 0.00 0.00 -0.01 -0.02 -0.02 0.06 29 6 -0.06 0.01 -0.08 -0.01 -0.00 -0.01 0.07 0.01 -0.00 30 6 0.14 -0.03 0.26 0.01 -0.00 0.02 -0.02 0.01 -0.06 31 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.02 0.03 -0.01 0.13 -0.11 0.06 -0.30 -0.29 -0.44 33 1 0.03 -0.09 -0.04 -0.25 0.73 0.35 0.00 -0.03 0.05 34 1 -0.01 -0.05 -0.03 0.08 0.24 0.16 -0.08 0.27 0.08 35 1 0.02 0.00 0.02 -0.03 -0.00 -0.02 0.04 -0.02 0.08 36 1 -0.01 -0.01 0.00 0.01 -0.00 -0.02 0.02 -0.05 -0.12 37 1 0.02 0.01 0.01 -0.02 -0.02 -0.03 0.11 0.00 -0.09 38 1 -0.01 -0.00 0.02 0.14 0.02 -0.21 0.20 0.03 -0.29 39 1 -0.00 0.00 -0.00 -0.03 -0.01 -0.02 -0.03 0.01 -0.03 40 1 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.07 0.01 0.03 41 1 0.00 0.00 -0.00 -0.07 -0.02 0.01 -0.13 -0.03 0.02 42 1 0.02 -0.02 -0.00 -0.10 0.09 0.01 0.06 -0.08 0.04 43 1 -0.03 -0.00 -0.04 -0.00 0.00 0.00 0.03 0.02 -0.07 44 1 0.03 -0.02 -0.00 -0.08 0.06 0.01 0.03 -0.03 -0.00 45 1 0.33 0.06 -0.02 -0.01 -0.00 -0.01 0.12 0.02 0.01 46 1 -0.15 -0.06 0.13 0.00 0.00 -0.01 -0.01 -0.01 0.02 47 1 0.29 0.16 -0.51 -0.00 0.00 -0.01 0.10 0.04 -0.12 48 1 -0.47 -0.06 -0.12 -0.01 -0.00 -0.01 -0.05 -0.01 -0.01 100 101 102 A A A Frequencies -- 1381.8139 1386.9768 1406.2312 Red. masses -- 2.7343 5.2112 1.8039 Frc consts -- 3.0760 5.9065 2.1017 IR Inten -- 19.0976 5.6236 24.1728 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 0.01 0.00 -0.01 0.01 -0.02 -0.01 5 7 0.02 -0.11 0.12 -0.01 0.06 -0.05 0.02 -0.02 -0.00 6 7 -0.01 -0.00 -0.00 -0.14 -0.02 -0.08 -0.04 -0.00 -0.03 7 7 -0.01 0.07 -0.07 -0.00 -0.03 0.03 0.02 -0.01 -0.01 8 7 -0.01 0.11 -0.12 0.01 -0.06 0.06 -0.01 0.04 -0.04 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.01 -0.01 0.02 -0.07 -0.02 0.04 0.05 0.07 -0.02 11 6 0.01 0.02 0.02 0.05 -0.02 -0.00 -0.10 -0.02 -0.10 12 6 -0.00 -0.03 -0.10 0.02 -0.02 0.02 -0.02 -0.01 -0.01 13 6 0.03 0.03 -0.11 0.04 0.03 -0.09 -0.02 -0.02 0.02 14 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.03 0.04 0.05 15 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.04 -0.01 0.08 16 6 -0.06 -0.02 0.04 -0.06 -0.02 0.04 0.02 0.01 -0.00 17 6 0.04 -0.00 0.06 0.06 0.00 0.06 -0.03 0.00 -0.02 18 6 0.02 0.00 0.02 0.28 0.03 0.19 0.05 0.01 0.03 19 6 0.04 -0.00 0.06 0.05 -0.00 0.06 -0.03 0.00 -0.03 20 6 -0.07 -0.02 0.03 -0.08 -0.02 0.02 0.04 0.01 -0.01 21 6 0.03 -0.09 0.07 -0.01 0.05 -0.04 0.01 -0.05 0.04 22 6 -0.00 0.00 -0.01 -0.06 -0.00 -0.07 -0.02 -0.00 -0.01 23 6 0.02 0.02 -0.09 0.01 0.02 -0.08 -0.00 -0.01 0.02 24 6 -0.01 -0.00 -0.01 -0.17 -0.01 -0.12 -0.02 -0.00 -0.01 25 6 -0.03 -0.03 0.06 0.02 0.00 -0.03 -0.04 0.02 0.02 26 6 0.00 0.00 0.00 0.06 0.01 0.00 0.01 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.08 -0.04 0.11 -0.02 -0.01 0.02 28 6 -0.00 -0.00 0.01 -0.05 -0.04 0.16 -0.01 -0.01 0.02 29 6 0.01 0.00 -0.00 0.17 0.03 -0.01 0.03 0.01 -0.00 30 6 -0.00 0.00 -0.01 -0.04 0.02 -0.12 -0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 -0.03 -0.10 -0.09 -0.17 0.25 -0.03 0.58 -0.05 0.49 33 1 -0.08 0.13 0.34 -0.04 0.17 0.01 -0.00 -0.04 -0.05 34 1 -0.09 0.69 0.21 0.06 -0.29 -0.09 -0.03 0.15 0.06 35 1 -0.00 0.03 0.02 0.06 0.03 0.06 -0.13 -0.14 -0.20 36 1 0.00 0.02 -0.02 -0.04 0.00 0.07 0.10 -0.08 -0.09 37 1 0.02 -0.00 -0.01 0.02 0.03 0.07 -0.13 -0.09 -0.17 38 1 0.17 0.03 -0.23 -0.03 -0.00 0.04 -0.20 -0.03 0.28 39 1 0.01 -0.01 0.03 -0.01 -0.00 -0.01 0.01 -0.01 0.02 40 1 -0.03 -0.00 -0.00 -0.06 -0.00 -0.03 0.03 0.00 0.03 41 1 0.04 0.01 0.00 0.05 0.01 -0.02 -0.03 -0.01 0.01 42 1 0.14 -0.19 0.08 -0.04 0.07 -0.05 -0.07 0.02 0.05 43 1 0.01 0.00 -0.01 0.12 0.06 -0.23 0.04 0.01 -0.06 44 1 0.09 -0.07 -0.00 -0.05 0.03 0.01 0.06 -0.02 -0.04 45 1 0.02 0.00 0.00 0.26 0.04 0.02 0.02 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.01 47 1 0.02 0.01 -0.02 0.27 0.12 -0.32 0.05 0.02 -0.06 48 1 -0.01 -0.00 -0.00 -0.16 -0.02 -0.04 -0.04 -0.00 -0.01 103 104 105 A A A Frequencies -- 1409.4573 1419.0722 1434.8530 Red. masses -- 1.2720 2.3375 1.7176 Frc consts -- 1.4889 2.7734 2.0835 IR Inten -- 3.7425 106.6742 90.2381 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.05 -0.02 5 7 0.01 -0.00 -0.00 0.05 0.02 -0.07 -0.04 -0.00 0.04 6 7 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.09 -0.08 0.00 -0.04 0.05 -0.01 8 7 -0.00 0.01 -0.01 -0.03 0.08 -0.06 0.02 -0.05 0.04 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.03 -0.00 -0.02 -0.06 0.07 0.01 -0.03 0.12 -0.02 11 6 -0.04 0.02 -0.02 0.07 -0.03 0.03 0.03 -0.03 0.00 12 6 -0.00 0.01 0.01 -0.00 -0.02 0.01 0.01 -0.06 -0.05 13 6 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 14 6 0.02 -0.08 -0.10 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 15 6 0.01 -0.01 0.03 -0.03 0.00 -0.03 -0.01 0.00 -0.00 16 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 17 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 -0.00 18 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.00 -0.01 20 6 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 -0.00 21 6 0.00 -0.01 0.01 0.04 -0.13 0.11 -0.02 0.07 -0.06 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.01 0.01 0.00 -0.13 0.09 0.04 0.07 -0.05 -0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.24 -0.12 0.16 -0.35 0.19 -0.22 -0.11 0.07 -0.07 33 1 0.01 -0.02 -0.03 -0.07 0.21 -0.06 -0.01 -0.05 0.24 34 1 -0.01 0.01 0.00 -0.03 -0.07 -0.02 0.09 0.40 0.20 35 1 0.07 0.47 0.27 0.12 0.04 0.13 0.09 0.03 0.10 36 1 -0.24 0.31 0.37 -0.07 0.04 0.10 -0.07 0.05 0.10 37 1 -0.01 0.11 0.52 0.09 0.06 0.08 0.08 0.04 0.06 38 1 0.04 0.01 -0.06 -0.34 -0.05 0.49 -0.43 -0.07 0.60 39 1 0.01 -0.00 0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.02 40 1 0.02 -0.00 0.02 -0.01 -0.00 -0.01 0.02 -0.00 0.03 41 1 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.05 -0.02 0.02 42 1 -0.02 0.00 0.01 -0.32 0.17 0.13 0.17 -0.08 -0.07 43 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 44 1 0.01 -0.00 -0.01 0.17 -0.03 -0.15 -0.04 -0.01 0.06 45 1 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 48 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1466.7267 1482.4961 1497.4138 Red. masses -- 3.3248 3.7422 1.2207 Frc consts -- 4.2142 4.8457 1.6127 IR Inten -- 18.5778 46.1029 7.9142 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.02 -0.00 0.03 -0.01 0.00 -0.01 4 8 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.01 0.00 -0.03 6 7 0.04 0.01 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 0.01 8 7 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 9 7 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.04 0.06 -0.00 -0.01 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.03 0.04 -0.03 -0.05 0.04 -0.04 13 6 0.00 0.00 0.00 0.02 0.03 -0.13 -0.00 -0.00 0.03 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 0.00 0.19 -0.04 0.00 -0.04 17 6 0.00 0.00 -0.00 -0.14 -0.03 -0.00 0.03 0.00 0.00 18 6 -0.12 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.17 -0.04 0.01 0.03 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.18 0.02 0.06 -0.03 -0.00 -0.01 21 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 22 6 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 0.01 -0.01 0.04 24 6 0.08 -0.00 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.03 0.02 0.01 26 6 0.20 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.17 -0.04 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.17 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.08 0.09 -0.02 0.01 -0.02 -0.01 33 1 0.00 -0.01 0.01 0.01 -0.18 0.31 0.02 -0.33 0.54 34 1 0.02 -0.00 0.00 0.41 -0.19 0.03 0.68 -0.09 0.16 35 1 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 0.11 0.01 36 1 -0.00 0.01 -0.00 0.02 -0.04 -0.01 0.02 -0.12 -0.00 37 1 0.01 0.00 0.01 -0.03 -0.02 -0.03 -0.16 -0.05 0.02 38 1 0.00 0.00 -0.00 0.08 0.01 -0.13 0.00 -0.00 -0.01 39 1 0.00 0.00 -0.00 0.07 -0.03 0.23 -0.02 0.01 -0.05 40 1 -0.00 0.00 -0.00 0.08 -0.04 0.30 -0.01 0.01 -0.05 41 1 0.00 0.00 -0.00 -0.38 -0.12 0.24 0.07 0.02 -0.05 42 1 -0.00 0.00 0.00 -0.04 0.02 0.01 -0.03 0.03 0.01 43 1 -0.10 -0.03 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 0.02 0.00 -0.02 0.03 -0.00 -0.03 45 1 -0.50 -0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.07 0.09 -0.35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.04 0.08 -0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.46 -0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1499.1047 1503.9427 1524.0015 Red. masses -- 1.0479 1.0723 4.5392 Frc consts -- 1.3875 1.4290 6.2116 IR Inten -- 8.5863 7.9038 24.6540 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 5 7 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.30 -0.17 -0.13 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.15 0.10 0.05 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.07 -0.05 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 12 6 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.09 0.07 0.05 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.03 -0.02 0.00 -0.00 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 16 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 21 6 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.17 0.04 0.14 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.15 -0.10 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 0.04 0.08 0.09 -0.04 0.06 -0.04 0.04 -0.00 33 1 0.00 -0.06 0.11 -0.01 -0.02 0.04 -0.17 0.37 -0.07 34 1 0.13 -0.03 0.03 0.07 -0.04 0.00 0.18 -0.37 -0.06 35 1 -0.07 -0.32 -0.20 0.54 -0.32 0.30 -0.07 0.05 -0.04 36 1 -0.01 0.60 -0.20 -0.22 -0.11 0.44 0.03 0.03 -0.06 37 1 0.58 0.24 0.10 0.26 0.01 -0.41 -0.03 0.01 0.08 38 1 0.02 0.00 -0.03 0.03 0.00 -0.05 -0.12 -0.02 0.19 39 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.01 0.01 0.00 0.00 -0.01 0.01 0.08 -0.23 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.36 0.10 0.26 45 1 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 112 113 114 A A A Frequencies -- 1533.2631 1556.5955 1587.9355 Red. masses -- 3.4780 3.6831 4.2763 Frc consts -- 4.8174 5.2579 6.3531 IR Inten -- 2.3177 167.9282 56.9596 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 6 7 -0.05 -0.01 0.01 0.00 0.00 -0.00 -0.07 -0.02 0.03 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 -0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.21 0.04 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.11 0.02 -0.01 -0.00 -0.00 0.00 0.16 0.04 -0.04 16 6 0.00 0.00 -0.00 -0.11 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.11 -0.06 0.24 -0.00 -0.00 0.00 -0.19 -0.07 0.20 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.15 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.10 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 22 6 0.07 0.04 -0.20 0.00 0.00 -0.00 0.06 0.03 -0.15 23 6 -0.00 -0.00 -0.00 0.23 0.03 0.06 0.00 -0.00 0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.20 0.06 -0.10 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 26 6 0.08 0.00 0.05 0.00 -0.00 0.00 -0.10 -0.01 -0.05 27 6 0.08 0.05 -0.15 0.00 0.00 -0.00 0.00 -0.02 0.09 28 6 0.04 0.03 -0.09 0.00 0.00 -0.00 -0.06 -0.04 0.13 29 6 0.09 -0.00 0.09 0.00 0.00 0.00 -0.15 -0.02 -0.02 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 0.14 0.04 -0.08 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.04 0.00 -0.02 -0.01 0.02 0.00 -0.08 0.00 -0.04 33 1 0.00 -0.01 -0.00 -0.02 0.05 0.01 0.01 -0.01 -0.00 34 1 -0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 35 1 0.05 -0.04 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.01 36 1 -0.03 0.05 0.05 0.01 -0.01 -0.01 -0.02 0.03 0.04 37 1 0.06 0.02 -0.02 -0.01 -0.00 0.00 0.03 0.01 -0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.37 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.26 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.45 0.09 -0.03 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.04 0.03 0.00 43 1 -0.28 -0.07 0.05 -0.00 0.00 -0.00 -0.25 -0.06 0.07 44 1 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.04 0.01 0.03 45 1 -0.30 -0.06 0.03 -0.00 -0.00 0.00 0.43 0.08 -0.02 46 1 -0.28 -0.13 0.39 -0.00 -0.00 0.01 0.23 0.09 -0.23 47 1 -0.25 -0.12 0.32 -0.00 -0.00 0.01 0.24 0.11 -0.29 48 1 -0.38 -0.08 0.06 -0.01 -0.00 0.00 0.39 0.07 0.02 115 116 117 A A A Frequencies -- 1589.8927 1592.6112 1636.7805 Red. masses -- 4.2900 8.7561 7.3960 Frc consts -- 6.3892 13.0852 11.6742 IR Inten -- 104.7200 25.4463 0.0729 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.12 -0.13 0.02 0.01 -0.02 0.00 -0.00 -0.00 0.00 6 7 0.02 0.00 -0.01 -0.36 -0.10 0.19 -0.08 -0.03 0.06 7 7 0.11 -0.06 -0.05 0.01 -0.01 -0.01 0.00 0.00 -0.00 8 7 0.13 -0.13 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.10 -0.03 -0.01 -0.02 -0.01 0.00 12 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.02 -0.01 0.01 0.53 0.13 -0.17 0.12 0.03 -0.05 16 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.01 0.03 0.09 0.05 -0.20 0.00 0.03 -0.15 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.23 0.24 -0.03 -0.03 0.03 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.01 -0.02 -0.07 -0.04 0.17 -0.01 -0.01 0.08 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.02 0.01 -0.01 -0.10 -0.01 -0.04 0.16 -0.05 0.36 25 6 -0.24 0.14 0.10 -0.03 0.02 0.01 -0.00 0.00 0.00 26 6 -0.01 -0.00 -0.01 0.11 0.01 0.05 -0.17 0.01 -0.17 27 6 0.00 -0.00 0.00 0.00 -0.01 0.06 -0.01 0.05 -0.25 28 6 -0.00 -0.00 0.02 -0.01 0.02 -0.11 -0.01 -0.06 0.25 29 6 -0.01 -0.00 0.00 -0.05 0.00 -0.06 0.18 0.00 0.15 30 6 0.01 0.00 -0.02 0.05 -0.02 0.14 -0.15 0.04 -0.31 31 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 32 1 0.01 0.00 0.01 -0.32 0.02 -0.19 -0.08 0.00 -0.05 33 1 -0.04 0.14 -0.07 0.00 -0.00 -0.02 0.00 -0.00 -0.00 34 1 -0.13 0.07 -0.03 -0.02 0.02 -0.00 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.07 -0.04 0.03 0.01 -0.00 0.01 36 1 0.00 -0.00 -0.00 -0.06 0.10 0.11 -0.01 0.02 0.02 37 1 -0.00 0.00 0.01 0.09 0.02 -0.00 0.01 0.00 -0.00 38 1 0.01 0.01 -0.02 -0.02 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.46 -0.37 -0.06 0.06 -0.05 -0.01 0.00 -0.00 -0.00 43 1 -0.03 -0.01 0.00 0.15 0.02 0.03 0.04 0.00 0.06 44 1 0.44 -0.14 -0.31 0.05 -0.02 -0.04 0.00 -0.00 -0.00 45 1 0.05 0.01 -0.00 -0.28 -0.05 0.02 0.25 0.08 -0.16 46 1 0.02 0.01 -0.02 0.05 0.01 -0.02 -0.27 -0.08 0.12 47 1 0.03 0.01 -0.03 -0.14 -0.04 0.06 0.29 0.09 -0.17 48 1 0.03 0.00 0.00 0.05 0.02 -0.05 -0.27 -0.08 0.13 118 119 120 A A A Frequencies -- 1674.2254 1688.7623 1700.8903 Red. masses -- 8.7192 6.0897 7.8496 Frc consts -- 14.3998 10.2326 13.3798 IR Inten -- 80.5000 161.2170 160.4449 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.00 -0.00 3 9 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.09 -0.37 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.07 0.23 -0.00 -0.00 0.00 0.38 0.07 0.00 17 6 0.09 -0.03 0.26 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.06 0.05 -0.29 0.00 0.00 0.00 -0.32 -0.03 -0.16 20 6 0.14 0.07 -0.23 0.00 0.00 -0.00 -0.34 -0.07 0.03 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.11 0.45 -0.00 -0.00 0.00 0.23 0.04 0.02 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.08 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.08 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -0.07 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.02 0.02 -0.01 33 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 38 1 0.02 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.31 -0.05 -0.11 0.00 0.00 0.00 -0.17 0.02 -0.30 40 1 0.31 0.06 0.01 -0.00 0.00 -0.00 0.18 -0.03 0.32 41 1 -0.25 -0.02 -0.15 -0.00 -0.00 0.00 0.30 0.09 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.09 0.34 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.10 0.09 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.34 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2374.9870 3099.7918 3128.6710 Red. masses -- 12.6816 1.0353 1.0841 Frc consts -- 42.1451 5.8610 6.2522 IR Inten -- 226.2446 27.4113 6.9184 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.51 -0.14 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.03 -0.06 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.20 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.60 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 35 1 -0.00 0.00 -0.00 -0.30 -0.20 0.33 0.05 0.04 -0.06 36 1 -0.00 0.00 0.00 0.56 0.07 0.25 0.02 -0.00 0.01 37 1 0.00 -0.00 0.00 -0.22 0.55 -0.18 -0.02 0.04 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3132.8885 3180.9368 3202.1975 Red. masses -- 1.0639 1.1035 1.1027 Frc consts -- 6.1525 6.5784 6.6619 IR Inten -- 28.3188 31.1272 13.9143 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.05 0.04 0.06 0.05 -0.04 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.85 0.25 0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.14 -0.18 0.38 0.00 0.00 -0.00 0.01 0.01 -0.01 35 1 0.00 0.00 -0.00 0.03 0.00 -0.01 -0.54 -0.34 0.59 36 1 -0.00 -0.00 -0.00 -0.62 -0.09 -0.28 -0.32 -0.04 -0.16 37 1 -0.00 0.00 -0.00 -0.24 0.64 -0.20 0.12 -0.28 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3215.7150 3243.3852 3251.2247 Red. masses -- 1.1027 1.0887 1.0904 Frc consts -- 6.7186 6.7479 6.7910 IR Inten -- 0.7503 8.5046 3.8711 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.02 -0.07 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.02 28 6 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.41 -0.12 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.27 -0.36 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 -0.00 -0.04 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.03 -0.20 0.85 0.00 0.01 -0.06 46 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 -0.30 -0.01 -0.20 47 1 0.00 -0.00 0.00 -0.39 -0.01 -0.27 0.04 0.00 0.03 48 1 0.00 0.00 -0.00 -0.00 -0.02 0.07 -0.04 -0.20 0.90 130 131 132 A A A Frequencies -- 3259.3935 3260.0769 3269.5784 Red. masses -- 1.0884 1.0960 1.0944 Frc consts -- 6.8128 6.8632 6.8933 IR Inten -- 0.1616 7.0553 1.2762 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.04 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.01 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.01 -0.04 0.00 -0.00 0.00 27 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.04 28 6 -0.00 -0.00 -0.00 -0.07 -0.00 -0.04 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.51 0.20 -0.53 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.19 -0.08 0.60 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.02 -0.11 0.46 0.00 0.01 -0.03 46 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 0.77 0.03 0.51 47 1 0.00 0.00 0.00 0.72 0.02 0.49 -0.05 -0.00 -0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.08 0.35 133 134 135 A A A Frequencies -- 3270.7293 3277.9844 3306.3150 Red. masses -- 1.0958 1.0942 1.0964 Frc consts -- 6.9064 6.9275 7.0620 IR Inten -- 4.0987 1.2174 3.2787 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.03 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.05 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.43 -0.17 0.44 0.03 0.01 -0.03 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.66 -0.27 0.70 -0.00 -0.00 0.00 41 1 0.23 -0.10 0.72 0.01 -0.00 0.01 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.16 0.19 -0.39 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.62 -0.62 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3310.8574 3313.0501 3683.3819 Red. masses -- 1.1017 1.0953 1.0667 Frc consts -- 7.1154 7.0835 8.5264 IR Inten -- 2.4788 5.7871 344.9209 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.03 0.03 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.23 0.96 -0.12 39 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.30 -0.37 0.74 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.63 0.02 0.77 -0.00 -0.00 0.00 44 1 -0.05 0.32 -0.32 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.01 0.06 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6222.66152******************** X 0.99931 0.03699 0.00369 Y -0.03448 0.88521 0.46391 Z 0.01390 -0.46372 0.88587 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01392 0.00298 0.00290 Rotational constants (GHZ): 0.29003 0.06205 0.06033 Zero-point vibrational energy 950851.1 (Joules/Mol) 227.25887 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.89 23.96 33.50 52.84 60.67 (Kelvin) 75.71 80.37 100.48 106.55 131.70 174.63 198.53 206.24 229.49 269.97 287.04 298.37 319.30 344.72 347.77 401.64 409.26 415.19 440.40 456.67 489.77 527.63 565.26 581.69 587.10 617.93 642.72 675.66 691.82 745.39 761.93 777.00 818.01 819.76 824.06 843.74 884.23 886.80 907.97 921.44 946.21 972.57 996.41 1005.37 1034.00 1041.00 1066.95 1088.95 1118.84 1126.44 1128.91 1130.31 1208.58 1219.77 1231.19 1260.46 1262.73 1267.44 1317.55 1336.82 1342.98 1404.35 1410.83 1418.90 1424.40 1434.05 1448.95 1464.01 1494.18 1503.37 1520.12 1549.43 1565.41 1617.21 1635.97 1647.28 1658.35 1688.86 1704.48 1712.45 1741.96 1748.02 1788.29 1794.92 1799.26 1825.58 1842.85 1914.13 1916.73 1927.17 1935.03 1947.21 1961.14 1985.78 1988.12 1995.55 2023.25 2027.89 2041.73 2064.43 2110.29 2132.98 2154.44 2156.88 2163.84 2192.70 2206.02 2239.59 2284.69 2287.50 2291.41 2354.96 2408.84 2429.75 2447.20 3417.08 4459.91 4501.46 4507.53 4576.66 4607.25 4626.70 4666.51 4677.79 4689.54 4690.52 4704.19 4705.85 4716.29 4757.05 4763.59 4766.74 5299.57 Zero-point correction= 0.362160 (Hartree/Particle) Thermal correction to Energy= 0.388514 Thermal correction to Enthalpy= 0.389458 Thermal correction to Gibbs Free Energy= 0.301760 Sum of electronic and zero-point Energies= -1797.196506 Sum of electronic and thermal Energies= -1797.170152 Sum of electronic and thermal Enthalpies= -1797.169208 Sum of electronic and thermal Free Energies= -1797.256906 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.796 100.931 184.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.935 Vibrational 242.018 94.969 103.525 Vibration 1 0.593 1.987 7.693 Vibration 2 0.593 1.986 6.998 Vibration 3 0.593 1.985 6.332 Vibration 4 0.594 1.982 5.428 Vibration 5 0.595 1.980 5.154 Vibration 6 0.596 1.977 4.716 Vibration 7 0.596 1.975 4.598 Vibration 8 0.598 1.969 4.158 Vibration 9 0.599 1.966 4.043 Vibration 10 0.602 1.955 3.627 Vibration 11 0.609 1.931 3.078 Vibration 12 0.614 1.915 2.832 Vibration 13 0.616 1.910 2.759 Vibration 14 0.621 1.892 2.556 Vibration 15 0.632 1.857 2.251 Vibration 16 0.638 1.841 2.138 Vibration 17 0.641 1.829 2.067 Vibration 18 0.648 1.808 1.943 Vibration 19 0.657 1.780 1.806 Vibration 20 0.658 1.776 1.790 Vibration 21 0.679 1.712 1.539 Vibration 22 0.683 1.703 1.507 Vibration 23 0.685 1.695 1.482 Vibration 24 0.696 1.662 1.383 Vibration 25 0.704 1.640 1.323 Vibration 26 0.720 1.595 1.210 Vibration 27 0.740 1.541 1.093 Vibration 28 0.760 1.485 0.989 Vibration 29 0.769 1.461 0.947 Vibration 30 0.773 1.453 0.934 Vibration 31 0.791 1.406 0.860 Vibration 32 0.806 1.368 0.806 Vibration 33 0.827 1.317 0.739 Vibration 34 0.837 1.293 0.708 Vibration 35 0.873 1.210 0.614 Vibration 36 0.885 1.185 0.588 Vibration 37 0.895 1.162 0.565 Vibration 38 0.925 1.099 0.507 Vibration 39 0.926 1.097 0.505 Vibration 40 0.929 1.090 0.499 Vibration 41 0.944 1.061 0.474 Vibration 42 0.974 1.001 0.425 Vibration 43 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.158500-138 -138.799970 -319.598742 Total V=0 0.605267D+28 27.781947 63.970298 Vib (Bot) 0.167529-154 -154.775911 -356.384705 Vib (Bot) 1 0.176544D+02 1.246852 2.870982 Vib (Bot) 2 0.124406D+02 1.094841 2.520965 Vib (Bot) 3 0.889520D+01 0.949156 2.185512 Vib (Bot) 4 0.563526D+01 0.750914 1.729043 Vib (Bot) 5 0.490557D+01 0.690689 1.590371 Vib (Bot) 6 0.392775D+01 0.594144 1.368067 Vib (Bot) 7 0.369846D+01 0.568021 1.307917 Vib (Bot) 8 0.295332D+01 0.470311 1.082931 Vib (Bot) 9 0.278344D+01 0.444582 1.023687 Vib (Bot) 10 0.224563D+01 0.351339 0.808988 Vib (Bot) 11 0.168314D+01 0.226120 0.520660 Vib (Bot) 12 0.147439D+01 0.168612 0.388244 Vib (Bot) 13 0.141720D+01 0.151433 0.348686 Vib (Bot) 14 0.126768D+01 0.103010 0.237190 Vib (Bot) 15 0.106755D+01 0.028389 0.065368 Vib (Bot) 16 0.999634D+00 -0.000159 -0.000366 Vib (Bot) 17 0.958759D+00 -0.018291 -0.042116 Vib (Bot) 18 0.890602D+00 -0.050317 -0.115858 Vib (Bot) 19 0.818533D+00 -0.086964 -0.200242 Vib (Bot) 20 0.810570D+00 -0.091210 -0.210018 Vib (Bot) 21 0.689037D+00 -0.161758 -0.372461 Vib (Bot) 22 0.674311D+00 -0.171140 -0.394063 Vib (Bot) 23 0.663207D+00 -0.178351 -0.410668 Vib (Bot) 24 0.619153D+00 -0.208202 -0.479403 Vib (Bot) 25 0.593165D+00 -0.226825 -0.522283 Vib (Bot) 26 0.545341D+00 -0.263332 -0.606344 Vib (Bot) 27 0.497560D+00 -0.303154 -0.698039 Vib (Bot) 28 0.456023D+00 -0.341013 -0.785212 Vib (Bot) 29 0.439462D+00 -0.357078 -0.822203 Vib (Bot) 30 0.434205D+00 -0.362305 -0.834238 Vib (Bot) 31 0.405853D+00 -0.391631 -0.901763 Vib (Bot) 32 0.384912D+00 -0.414638 -0.954740 Vib (Bot) 33 0.359303D+00 -0.444540 -1.023590 Vib (Bot) 34 0.347575D+00 -0.458952 -1.056776 Vib (Bot) 35 0.312114D+00 -0.505686 -1.164386 Vib (Bot) 36 0.302118D+00 -0.519823 -1.196937 Vib (Bot) 37 0.293363D+00 -0.532594 -1.226343 Vib (Bot) 38 0.271091D+00 -0.566886 -1.305302 Vib (Bot) 39 0.270185D+00 -0.568339 -1.308649 Vib (Bot) 40 0.267984D+00 -0.571891 -1.316827 Vib (Bot) 41 0.258171D+00 -0.588092 -1.354131 Vib (Bot) 42 0.239316D+00 -0.621028 -1.429971 Vib (Bot) 43 0.238179D+00 -0.623096 -1.434731 Vib (V=0) 0.639745D+12 11.806007 27.184335 Vib (V=0) 1 0.181614D+02 1.259150 2.899300 Vib (V=0) 2 0.129506D+02 1.112291 2.561145 Vib (V=0) 3 0.940925D+01 0.973555 2.241693 Vib (V=0) 4 0.615739D+01 0.789397 1.817654 Vib (V=0) 5 0.543098D+01 0.734879 1.692120 Vib (V=0) 6 0.445945D+01 0.649281 1.495025 Vib (V=0) 7 0.423211D+01 0.626557 1.442700 Vib (V=0) 8 0.349535D+01 0.543491 1.251434 Vib (V=0) 9 0.332799D+01 0.522182 1.202369 Vib (V=0) 10 0.280062D+01 0.447255 1.029843 Vib (V=0) 11 0.225583D+01 0.353307 0.813520 Vib (V=0) 12 0.205686D+01 0.313206 0.721182 Vib (V=0) 13 0.200282D+01 0.301642 0.694556 Vib (V=0) 14 0.186272D+01 0.270148 0.622040 Vib (V=0) 15 0.167884D+01 0.225010 0.518104 Vib (V=0) 16 0.161771D+01 0.208900 0.481010 Vib (V=0) 17 0.158130D+01 0.199015 0.458250 Vib (V=0) 18 0.152136D+01 0.182231 0.419603 Vib (V=0) 19 0.145916D+01 0.164104 0.377864 Vib (V=0) 20 0.145238D+01 0.162080 0.373202 Vib (V=0) 21 0.135134D+01 0.130763 0.301093 Vib (V=0) 22 0.133946D+01 0.126930 0.292268 Vib (V=0) 23 0.133057D+01 0.124037 0.285606 Vib (V=0) 24 0.129583D+01 0.112549 0.259154 Vib (V=0) 25 0.127579D+01 0.105778 0.243563 Vib (V=0) 26 0.123986D+01 0.093374 0.215000 Vib (V=0) 27 0.120538D+01 0.081125 0.186798 Vib (V=0) 28 0.117673D+01 0.070675 0.162735 Vib (V=0) 29 0.116568D+01 0.066579 0.153303 Vib (V=0) 30 0.116222D+01 0.065288 0.150331 Vib (V=0) 31 0.114399D+01 0.058420 0.134518 Vib (V=0) 32 0.113100D+01 0.053462 0.123100 Vib (V=0) 33 0.111571D+01 0.047551 0.109491 Vib (V=0) 34 0.110894D+01 0.044908 0.103405 Vib (V=0) 35 0.108942D+01 0.037195 0.085645 Vib (V=0) 36 0.108419D+01 0.035105 0.080831 Vib (V=0) 37 0.107971D+01 0.033307 0.076691 Vib (V=0) 38 0.106876D+01 0.028881 0.066501 Vib (V=0) 39 0.106833D+01 0.028706 0.066097 Vib (V=0) 40 0.106729D+01 0.028282 0.065121 Vib (V=0) 41 0.106272D+01 0.026418 0.060831 Vib (V=0) 42 0.105432D+01 0.022973 0.052897 Vib (V=0) 43 0.105383D+01 0.022771 0.052433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263389D+08 7.420597 17.086557 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003262 -0.000002016 2 9 0.000000409 -0.000003371 -0.000000823 3 9 0.000000130 -0.000000038 -0.000000532 4 8 -0.000000239 0.000001366 0.000000640 5 7 -0.000000661 -0.000001666 0.000003017 6 7 0.000000279 0.000000148 -0.000001409 7 7 -0.000000793 -0.000000213 0.000003887 8 7 -0.000000975 -0.000002313 0.000005199 9 7 -0.000000455 0.000004882 0.000000410 10 6 0.000000031 -0.000000304 0.000000007 11 6 0.000000450 -0.000000628 -0.000001871 12 6 -0.000000165 -0.000001850 0.000001344 13 6 0.000000050 -0.000000232 -0.000000138 14 6 0.000000625 0.000001015 -0.000003115 15 6 0.000000487 -0.000001033 -0.000001735 16 6 0.000000244 -0.000001766 -0.000000552 17 6 -0.000000129 0.000001385 0.000000144 18 6 0.000000312 -0.000000646 -0.000001380 19 6 0.000000268 -0.000001747 -0.000000692 20 6 -0.000000093 0.000001476 0.000000018 21 6 -0.000000651 -0.000002909 0.000003687 22 6 0.000000524 -0.000002482 -0.000001621 23 6 0.000000080 -0.000000095 -0.000000427 24 6 0.000000230 0.000000533 -0.000000966 25 6 -0.000001091 -0.000000560 0.000005179 26 6 0.000000202 -0.000000171 -0.000001017 27 6 -0.000000042 0.000002361 -0.000000571 28 6 0.000000058 0.000000935 -0.000000599 29 6 -0.000000230 0.000003495 -0.000000255 30 6 -0.000000162 0.000002793 -0.000000281 31 6 -0.000000136 0.000003996 0.000000027 32 1 0.000000647 -0.000001828 -0.000002380 33 1 -0.000000255 -0.000001631 0.000001653 34 1 0.000000035 -0.000003180 0.000000781 35 1 0.000000423 0.000002201 -0.000002587 36 1 0.000000627 0.000001329 -0.000003194 37 1 0.000000935 0.000000726 -0.000004437 38 1 -0.000000516 0.000001438 0.000001905 39 1 -0.000000275 0.000002593 0.000000469 40 1 0.000000420 -0.000002971 -0.000001020 41 1 -0.000000231 0.000002737 0.000000234 42 1 -0.000000382 -0.000004209 0.000003030 43 1 0.000000599 -0.000003402 -0.000001687 44 1 -0.000001410 0.000000439 0.000006202 45 1 0.000000409 -0.000001574 -0.000001371 46 1 -0.000000071 0.000002894 -0.000000538 47 1 0.000000159 0.000000416 -0.000000710 48 1 -0.000000338 0.000004921 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001834 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000114 RMS 0.000000017 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00090 0.00175 0.00294 0.00361 0.00583 Eigenvalues --- 0.00676 0.00883 0.01074 0.01446 0.01466 Eigenvalues --- 0.01541 0.01578 0.01656 0.01757 0.01772 Eigenvalues --- 0.01869 0.01896 0.02209 0.02225 0.02282 Eigenvalues --- 0.02349 0.02379 0.02414 0.02473 0.02487 Eigenvalues --- 0.02672 0.02713 0.02833 0.02839 0.03406 Eigenvalues --- 0.03775 0.03792 0.03851 0.04222 0.04393 Eigenvalues --- 0.04506 0.04579 0.04721 0.04822 0.05241 Eigenvalues --- 0.05558 0.05800 0.06177 0.06635 0.07320 Eigenvalues --- 0.07719 0.07952 0.08074 0.08146 0.09510 Eigenvalues --- 0.09853 0.10599 0.11270 0.11336 0.11594 Eigenvalues --- 0.11784 0.11914 0.12047 0.12271 0.12522 Eigenvalues --- 0.12774 0.13345 0.14598 0.14858 0.15295 Eigenvalues --- 0.16336 0.17237 0.17333 0.17497 0.17808 Eigenvalues --- 0.18288 0.18474 0.18887 0.19022 0.19178 Eigenvalues --- 0.19544 0.19713 0.20692 0.21078 0.21851 Eigenvalues --- 0.22368 0.23314 0.23392 0.23444 0.25388 Eigenvalues --- 0.25679 0.27167 0.27804 0.28459 0.29843 Eigenvalues --- 0.30218 0.30484 0.31255 0.31509 0.33284 Eigenvalues --- 0.34640 0.35161 0.35236 0.35243 0.35444 Eigenvalues --- 0.35666 0.36020 0.36640 0.37055 0.37210 Eigenvalues --- 0.37405 0.37660 0.37688 0.37799 0.37873 Eigenvalues --- 0.38197 0.38322 0.38393 0.38538 0.38862 Eigenvalues --- 0.40401 0.40837 0.42288 0.42813 0.43430 Eigenvalues --- 0.43920 0.44396 0.45612 0.46089 0.47716 Eigenvalues --- 0.48324 0.48464 0.48671 0.49351 0.50142 Eigenvalues --- 0.50285 0.52143 0.53270 0.54263 0.54768 Eigenvalues --- 0.59100 0.62294 1.27411 Angle between quadratic step and forces= 83.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000571 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 3.29451 0.00000 0.00000 0.00000 0.00000 3.29451 R2 3.23221 -0.00000 0.00000 -0.00000 -0.00000 3.23221 R3 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 R4 2.53249 -0.00000 0.00000 -0.00000 -0.00000 2.53249 R5 2.65754 -0.00000 0.00000 -0.00000 -0.00000 2.65754 R6 1.83608 0.00000 0.00000 0.00000 0.00000 1.83608 R7 2.55148 0.00000 0.00000 0.00000 0.00000 2.55148 R8 2.73081 0.00000 0.00000 0.00000 0.00000 2.73081 R9 2.53021 -0.00000 0.00000 -0.00000 -0.00000 2.53021 R10 2.44749 -0.00000 0.00000 -0.00000 -0.00000 2.44749 R11 2.59981 0.00000 0.00000 0.00000 0.00000 2.59981 R12 2.49504 0.00000 0.00000 0.00000 0.00000 2.49504 R13 2.49631 -0.00000 0.00000 -0.00000 -0.00000 2.49631 R14 2.55507 0.00000 0.00000 0.00000 0.00000 2.55507 R15 2.19121 -0.00000 0.00000 -0.00000 -0.00000 2.19121 R16 2.93572 -0.00000 0.00000 0.00000 0.00000 2.93572 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83483 0.00000 0.00000 0.00000 0.00000 2.83483 R21 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R22 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R23 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R24 2.62675 0.00000 0.00000 0.00000 0.00000 2.62675 R25 2.63088 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05410 -0.00000 0.00000 -0.00000 -0.00000 2.05410 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05688 -0.00000 0.00000 -0.00000 -0.00000 2.05688 R29 2.60845 0.00000 0.00000 0.00000 0.00000 2.60845 R30 2.62323 -0.00000 0.00000 -0.00000 -0.00000 2.62323 R31 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R32 2.58621 0.00000 0.00000 0.00000 0.00000 2.58621 R33 2.77130 0.00000 0.00000 0.00000 0.00000 2.77130 R34 2.61404 0.00000 0.00000 0.00000 0.00000 2.61404 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 0.00000 -0.00000 -0.00000 2.61178 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03546 R39 2.03387 0.00000 0.00000 -0.00000 -0.00000 2.03387 R40 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R41 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R42 2.03533 0.00000 0.00000 0.00000 0.00000 2.03533 R43 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R44 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R45 2.61164 0.00000 0.00000 0.00000 0.00000 2.61164 R46 2.04015 -0.00000 0.00000 -0.00000 -0.00000 2.04015 R47 2.64369 0.00000 0.00000 0.00000 0.00000 2.64369 R48 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 R49 2.64137 0.00000 0.00000 0.00000 0.00000 2.64137 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69614 0.00000 0.00000 0.00000 0.00000 2.69614 A1 1.56019 -0.00000 0.00000 -0.00000 -0.00000 1.56019 A2 1.86465 0.00000 0.00000 -0.00000 -0.00000 1.86465 A3 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A4 1.91275 0.00000 0.00000 0.00000 0.00000 1.91275 A5 2.26847 -0.00000 0.00000 -0.00000 -0.00000 2.26847 A6 1.95349 -0.00000 0.00000 -0.00000 -0.00000 1.95349 A7 1.79036 -0.00000 0.00000 -0.00000 -0.00000 1.79036 A8 1.79163 0.00000 0.00000 0.00000 0.00000 1.79163 A9 1.87199 0.00000 0.00000 0.00000 0.00000 1.87199 A10 1.89704 0.00000 0.00000 -0.00000 -0.00000 1.89704 A11 1.92949 -0.00000 0.00000 0.00000 0.00000 1.92949 A12 1.92143 -0.00000 0.00000 0.00000 0.00000 1.92143 A13 1.91202 0.00000 0.00000 -0.00000 -0.00000 1.91202 A14 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A15 1.93885 0.00000 0.00000 0.00000 0.00000 1.93885 A16 1.94811 -0.00000 0.00000 0.00000 0.00000 1.94811 A17 1.85399 -0.00000 0.00000 -0.00000 -0.00000 1.85399 A18 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A19 1.91300 -0.00000 0.00000 0.00000 0.00000 1.91300 A20 1.88410 -0.00000 0.00000 -0.00000 -0.00000 1.88410 A21 1.92847 0.00000 0.00000 0.00000 0.00000 1.92847 A22 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 A23 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A24 1.89094 -0.00000 0.00000 0.00000 0.00000 1.89094 A25 1.95420 -0.00000 0.00000 0.00000 0.00000 1.95420 A26 1.90688 0.00000 0.00000 -0.00000 -0.00000 1.90688 A27 2.13836 0.00000 0.00000 -0.00000 -0.00000 2.13836 A28 2.11103 -0.00000 0.00000 0.00000 0.00000 2.11103 A29 2.03379 0.00000 0.00000 -0.00000 -0.00000 2.03379 A30 1.91685 -0.00000 0.00000 0.00000 0.00000 1.91685 A31 1.93002 -0.00000 0.00000 -0.00000 -0.00000 1.93002 A32 1.92174 -0.00000 0.00000 -0.00000 -0.00000 1.92174 A33 1.90166 0.00000 0.00000 0.00000 0.00000 1.90166 A34 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A35 1.89498 0.00000 0.00000 0.00000 0.00000 1.89498 A36 1.98683 0.00000 0.00000 0.00000 0.00000 1.98683 A37 2.11719 -0.00000 0.00000 -0.00000 -0.00000 2.11719 A38 2.17915 -0.00000 0.00000 0.00000 0.00000 2.17915 A39 2.07530 -0.00000 0.00000 -0.00000 -0.00000 2.07530 A40 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 A41 2.15975 -0.00000 0.00000 -0.00000 -0.00000 2.15975 A42 2.12924 0.00000 0.00000 0.00000 0.00000 2.12924 A43 2.05978 -0.00000 0.00000 -0.00000 -0.00000 2.05978 A44 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A45 2.00002 0.00000 0.00000 -0.00000 -0.00000 2.00002 A46 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A47 2.20772 -0.00000 0.00000 -0.00000 -0.00000 2.20772 A48 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 A49 2.11352 0.00000 0.00000 0.00000 0.00000 2.11352 A50 2.12565 -0.00000 0.00000 -0.00000 -0.00000 2.12565 A51 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 A52 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A53 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A54 1.92603 -0.00000 0.00000 -0.00000 -0.00000 1.92603 A55 2.14132 0.00000 0.00000 0.00000 0.00000 2.14132 A56 2.21582 0.00000 0.00000 0.00000 0.00000 2.21582 A57 1.92423 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10754 0.00000 0.00000 -0.00000 -0.00000 2.10754 A59 2.25141 0.00000 0.00000 0.00000 0.00000 2.25141 A60 2.06729 -0.00000 0.00000 -0.00000 -0.00000 2.06729 A61 2.08321 0.00000 0.00000 0.00000 0.00000 2.08321 A62 2.13268 -0.00000 0.00000 -0.00000 -0.00000 2.13268 A63 2.12417 -0.00000 0.00000 -0.00000 -0.00000 2.12417 A64 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A65 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A66 2.00379 -0.00000 0.00000 -0.00000 -0.00000 2.00379 A67 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15624 0.00000 0.00000 0.00000 0.00000 2.15624 A69 2.10854 0.00000 0.00000 0.00000 0.00000 2.10854 A70 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A71 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A72 2.10892 0.00000 0.00000 0.00000 0.00000 2.10892 A73 2.07350 -0.00000 0.00000 0.00000 0.00000 2.07350 A74 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A75 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A76 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A77 2.09283 -0.00000 0.00000 -0.00000 -0.00000 2.09283 A78 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A79 2.10077 0.00000 0.00000 0.00000 0.00000 2.10077 A80 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A81 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A82 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A83 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A84 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A85 3.14199 0.00000 0.00000 0.00000 0.00000 3.14199 D1 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D2 -3.13038 0.00000 0.00000 0.00000 0.00000 -3.13038 D3 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D4 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D5 -2.88859 0.00000 0.00000 -0.00000 -0.00000 -2.88859 D6 -0.81164 -0.00000 0.00000 -0.00000 -0.00000 -0.81164 D7 1.31091 0.00000 0.00000 -0.00000 -0.00000 1.31091 D8 3.02666 -0.00000 0.00000 0.00000 0.00000 3.02666 D9 0.01454 0.00000 0.00000 -0.00000 -0.00000 0.01454 D10 -1.01171 -0.00000 0.00000 0.00000 0.00000 -1.01171 D11 1.06392 0.00000 0.00000 0.00000 0.00000 1.06392 D12 3.13120 -0.00000 0.00000 0.00000 0.00000 3.13120 D13 1.97049 0.00000 0.00000 0.00000 0.00000 1.97049 D14 -2.23707 0.00000 0.00000 0.00000 0.00000 -2.23707 D15 -0.16979 0.00000 0.00000 0.00000 0.00000 -0.16979 D16 -0.02092 -0.00000 0.00000 0.00000 0.00000 -0.02092 D17 3.12702 -0.00000 0.00000 -0.00000 -0.00000 3.12702 D18 -3.01597 -0.00000 0.00000 -0.00000 -0.00000 -3.01597 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D21 3.13121 -0.00000 0.00000 -0.00000 -0.00000 3.13121 D22 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D23 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 D24 -0.00389 -0.00000 0.00000 0.00000 0.00000 -0.00389 D25 3.13241 -0.00000 0.00000 0.00000 0.00000 3.13241 D26 0.01712 0.00000 0.00000 -0.00000 -0.00000 0.01712 D27 -3.13117 -0.00000 0.00000 0.00000 0.00000 -3.13117 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13890 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.03968 D49 0.10174 0.00000 0.00000 0.00000 0.00000 0.10174 D50 1.18416 -0.00000 0.00000 0.00000 0.00000 1.18416 D51 -1.95760 -0.00000 0.00000 0.00000 0.00000 -1.95760 D52 -0.93727 0.00000 0.00000 0.00000 0.00000 -0.93727 D53 2.20415 0.00000 0.00000 0.00000 0.00000 2.20415 D54 1.12656 -0.00000 0.00000 0.00000 0.00000 1.12656 D55 -0.97278 -0.00000 0.00000 0.00000 0.00000 -0.97278 D56 -3.06697 -0.00000 0.00000 0.00000 0.00000 -3.06697 D57 -1.04194 0.00000 0.00000 0.00000 0.00000 -1.04194 D58 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D59 1.04771 0.00000 0.00000 0.00000 0.00000 1.04771 D60 -3.11314 -0.00000 0.00000 0.00000 0.00000 -3.11314 D61 1.07070 -0.00000 0.00000 0.00000 0.00000 1.07070 D62 -1.02349 0.00000 0.00000 0.00000 0.00000 -1.02349 D63 1.84526 -0.00000 0.00000 -0.00000 -0.00000 1.84526 D64 -1.29013 -0.00000 0.00000 -0.00000 -0.00000 -1.29013 D65 -2.27478 -0.00000 0.00000 -0.00000 -0.00000 -2.27478 D66 0.87302 -0.00000 0.00000 -0.00000 -0.00000 0.87302 D67 -0.18597 -0.00000 0.00000 -0.00000 -0.00000 -0.18598 D68 2.96182 -0.00000 0.00000 -0.00000 -0.00000 2.96182 D69 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D70 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D71 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D72 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D73 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D74 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D75 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D76 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13428 D77 3.13581 -0.00000 0.00000 -0.00000 -0.00000 3.13581 D78 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00292 D79 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D80 -3.13620 0.00000 0.00000 -0.00000 -0.00000 -3.13620 D81 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D82 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D83 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D84 -0.00569 -0.00000 0.00000 0.00000 0.00000 -0.00569 D85 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13920 -0.00000 0.00000 -0.00000 -0.00000 -3.13920 D87 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D88 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00027 D89 -3.06753 -0.00000 0.00000 -0.00001 -0.00001 -3.06754 D90 0.07378 -0.00000 0.00000 -0.00001 -0.00001 0.07377 D91 0.07627 -0.00000 0.00000 -0.00001 -0.00001 0.07626 D92 -3.06560 -0.00000 0.00000 -0.00001 -0.00001 -3.06561 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D95 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D101 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D102 0.00772 -0.00000 0.00000 -0.00000 -0.00000 0.00772 D103 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D104 -3.13359 0.00000 0.00000 -0.00000 -0.00000 -3.13359 D105 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D109 -0.00175 -0.00000 0.00000 0.00000 0.00000 -0.00175 D110 -3.14035 0.00000 0.00000 -0.00000 -0.00000 -3.14035 D111 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D112 -0.00428 0.00000 0.00000 0.00000 0.00000 -0.00428 D113 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D114 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D115 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D118 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D119 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D120 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D121 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D123 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D124 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.574049D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7434 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3401 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4063 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3502 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4451 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3389 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2952 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3203 -DE/DX = 0.0 ! ! R13 R(8,21) 1.321 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3521 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1595 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5535 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5435 -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) 1.5001 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0904 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0885 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0855 -DE/DX = 0.0 ! ! R24 R(13,16) 1.39 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3922 -DE/DX = 0.0 ! ! R26 R(14,35) 1.087 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0887 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0885 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3803 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3882 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0796 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3686 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3833 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0789 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3821 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0796 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0771 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0763 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3991 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3987 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0771 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3811 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0806 -DE/DX = 0.0 ! ! R45 R(27,29) 1.382 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0796 -DE/DX = 0.0 ! ! R47 R(28,30) 1.399 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0802 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3978 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4267 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3922 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8365 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9205 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5928 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9738 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.927 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5802 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6526 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2572 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6921 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5515 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.09 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5506 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6359 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.088 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6187 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2258 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2104 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.6071 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9511 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4931 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9616 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7754 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.343 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9675 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.256 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.519 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9534 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5276 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8275 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5822 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1077 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.957 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7508 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5745 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8367 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3061 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8563 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9057 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3483 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7444 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9967 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0167 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9855 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5925 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9145 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4928 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1131 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0959 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7908 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4243 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6026 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9731 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3533 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6887 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9569 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2504 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7531 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9965 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4468 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3594 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1938 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.706 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4202 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8738 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8087 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6469 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5436 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8107 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2993 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8892 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8325 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8028 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3646 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7751 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3145 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9102 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7495 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3653 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8852 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9583 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9866 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0551 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0088 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0229 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3235 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3576 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2857 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7789 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.5042 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5037 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.1096 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.4151 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8332 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9665 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9579 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4046 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9008 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.1748 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7281 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1986 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1652 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.8022 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5617 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2628 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.4052 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0346 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8536 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2227 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4738 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9807 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4026 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4645 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8455 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9609 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4823 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.0912 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.057 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.6138 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.8127 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0657 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.4911 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.0646 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.8006 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.4988 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0547 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9919 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7088 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8472 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7611 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0605 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3836 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1607 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.8294 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8476 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1623 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.7018 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.2883 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5469 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7365 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7246 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.6989 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) -179.9823 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.0296 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.37 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.3467 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6414 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.7255 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.919 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.3352 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.0203 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.6556 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.6998 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3254 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8419 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6651 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1486 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9447 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4285 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.046 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5808 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6687 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1673 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1452 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6908 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0509 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9456 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6705 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.326 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2084 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.863 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9134 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0152 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.7569 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.2269 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.3696 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.6466 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9858 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0381 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1509 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7967 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8917 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0555 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1117 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9411 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8786 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4422 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1375 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5417 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9275 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0233 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0882 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9924 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1002 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9289 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5835 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2452 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0026 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9615 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9053 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0589 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0123 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9042 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8417 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0749 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0362 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9527 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9995 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.312164D+01 0.793441D+01 0.264664D+02 x -0.197335D+01 -0.501575D+01 -0.167307D+02 y -0.122232D+01 -0.310682D+01 -0.103632D+02 z 0.208722D+01 0.530518D+01 0.176962D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.361738D+03 0.536041D+02 0.596426D+02 aniso 0.273392D+03 0.405125D+02 0.450762D+02 xx 0.495015D+03 0.733537D+02 0.816170D+02 yx 0.390112D+02 0.578087D+01 0.643208D+01 yy 0.219599D+03 0.325413D+02 0.362071D+02 zx -0.403782D+02 -0.598344D+01 -0.665747D+01 zy -0.523419D+02 -0.775627D+01 -0.863002D+01 zz 0.370600D+03 0.549173D+02 0.611037D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.61741174 -0.97157568 3.55255973 9 -2.77780432 0.64189088 7.14177755 9 -11.48753189 -0.81988582 7.06899463 8 -2.66167124 -0.12488468 -0.83313065 7 -2.72988045 4.62449130 2.17463866 7 2.82093250 -2.05316777 -0.80222045 7 -3.96291131 5.02120702 -0.02361306 7 -5.46918144 7.59492130 3.01126460 7 10.15423564 -2.41019216 -13.12214897 6 -2.24592740 0.02477674 1.78741709 6 -0.48197972 -2.20523794 2.51813791 6 -0.94656598 2.56699823 2.38403705 6 -4.73742211 -0.20496143 3.22270553 6 -1.53761940 -4.71635078 1.57156766 6 2.15045986 -1.81846051 1.53991388 6 -4.90109949 0.10459758 5.82601336 6 -6.98198578 -0.74224681 1.95986577 6 5.35083402 -1.55999419 -1.14192193 6 -7.12801061 -0.08662187 7.17075313 6 -9.27054964 -0.95813266 3.22366549 6 -3.66970399 6.14924121 3.96176799 6 6.62520062 -0.93452674 1.01984892 6 -9.29679458 -0.62344010 5.81377754 6 6.41955489 -1.73583756 -3.69280318 6 -5.58071679 6.82279756 0.57821138 6 9.00599452 -1.42001369 -4.14051232 6 4.82139548 -2.23237192 -5.73867051 6 9.97452984 -1.58826094 -6.55827917 6 5.76915511 -2.40682616 -8.16601296 6 8.35636214 -2.08420731 -8.58920416 6 9.34828869 -2.26362413 -11.08982007 1 -0.39830308 -2.22241122 4.57700747 1 0.56866266 2.85467073 1.02296085 1 -0.16768051 2.60401728 4.28134308 1 -1.57313150 -4.72737483 -0.48219904 1 -3.44888652 -5.00848530 2.27463312 1 -0.35609703 -6.26982881 2.22077357 1 -3.38120687 1.48327089 -1.35013365 1 -6.90498068 -1.00447474 -0.06194476 1 -7.16363562 0.17832990 9.19194265 1 -11.00384783 -1.37680668 2.23244072 1 -2.98957985 6.14407132 5.88022799 1 8.59021704 -0.46654546 1.25721431 1 -6.86958624 7.60173688 -0.79096651 1 10.28217440 -1.04869106 -2.59010933 1 2.82588050 -2.47547303 -5.39074733 1 11.97445438 -1.34398152 -6.88638994 1 4.52155429 -2.78974882 -9.73602170 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.312164D+01 0.793441D+01 0.264664D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.312164D+01 0.793441D+01 0.264664D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.361738D+03 0.536041D+02 0.596426D+02 aniso 0.273392D+03 0.405125D+02 0.450762D+02 xx 0.401427D+03 0.594853D+02 0.661863D+02 yx -0.113877D+01 -0.168748D+00 -0.187758D+00 yy 0.205768D+03 0.304917D+02 0.339265D+02 zx -0.627925D+02 -0.930489D+01 -0.103531D+02 zy 0.354744D+02 0.525676D+01 0.584893D+01 zz 0.478020D+03 0.708353D+02 0.788149D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPW6B95D3\6-31G(d,p)\C22H17F2N 5O1S1\JACOL\16-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RPW6B95D3/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.746124206,-1.5 654664853,2.6002778732\F,-3.5573716058,-0.9532992295,1.7306970882\F,-6 .923471901,-0.9569779223,-1.511521891\O,-0.782676864,0.3215535288,-1.2 110398906\N,-2.189106734,1.9860132316,0.8144582308\N,1.5648031029,-1.0 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2585,-1.4581329521\C,6.3998533765,0.1221930682,-0.6755466962\C,7.64964 03876,0.4762503401,-1.2656788867\H,-1.5169395523,-1.9851044861,1.02571 37313\H,-0.3374330626,1.1152211743,1.1436800487\H,-1.7040895665,0.3774 153904,1.9983121198\H,-0.1007020883,-2.0483561851,-1.6763959621\H,-1.7 557409915,-2.6074317411,-1.3866907665\H,-0.3940290726,-3.4451958063,-0 .632505025\H,-1.0255415392,1.2579679561,-1.3014475381\H,-2.6793102957, 0.0721634744,-2.5399046499\H,-5.9718643346,-1.2565887487,0.8928917015\ H,-5.067173422,-0.2604157422,-3.1764008344\H,-3.652500759,1.9688206362 ,2.3535717488\H,3.0731587044,-1.1590239506,3.2217600309\H,-3.096770794 1,4.3561930065,-1.0027532526\H,5.0867847641,-0.7744057449,2.3058583646 \H,3.1348989834,-0.2944335575,-1.4749885843\H,7.2282079781,-0.15893701 37,1.290651353\H,5.295567742,0.3217970712,-2.5103292858\\Version=ES64L -G16RevA.03\HF=-1797.5586659\RMSD=5.206e-10\RMSF=1.834e-06\ZeroPoint=0 .3621601\Thermal=0.3885135\Dipole=-1.973348,-1.2223152,2.0872168\Dipol 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MACBETH ACT I, SCENE VII Job cpu time: 0 days 5 hours 22 minutes 45.2 seconds. Elapsed time: 0 days 1 hours 20 minutes 45.7 seconds. File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 16 05:28:31 2023.